1. Selected Papers        2. Papers        3. Books/Monographs

1. Selected Papers:

[1] Nature 460, 498 (2009). [IF: 38.597; Corresponding Author; No. of citations: ~100].
Near-field focusing and magnification through self-assembled nanoscale spherical lenses,
Paper
J. Y. Lee, B. H. Hong, W. Y. Kim, S. K. Min, Y. Kim, M. V. Jouravlev, R. Bose, K. S. Kim, I.-C. Hwang, L. J. Kaufman, C. W. Wong, P. Kim, and K. S. Kim
Featured in Laser Focus World, NPG Asia Materials (Nature Publ. Group), Technology Review (MIT), Chem. & Eng. News (Am. Chem. Soc.), Nanotechweb.org(IOP),and Korean television and newspapers
(Suppl.)

[2] Nature Nanotechnol. 6, 162 (2011). [IF: 31.170; Corresponding Author; No. of citations: ~100].
Fast DNA sequencing with a graphene-based nanochannel device,
Paper
S. K. Min, W. Y. Kim, Y. Cho, K. S. Kim
Featured in NPG Asia Materials (Nature Publ .Group). science news magazines, television and newspapers.
(Suppl.)

[3] Nature Nanotechnol. 3, 408 (2008). [IF: 31.170; Corresponding Author; No. of citations: ~300].
Prediction of very large values of magnetoresistance in a graphene nanoribbon device,
Paper
W. Y. Kim and K. S. Kim
Featured in NPG Asia Materials (Nature Publ. Group) and Korean newspapers

[4] Science 294, 348 (2001). [IF: 31.027; Corresponding Author; No. of Citations ~500].
Ultrathin Single-crystalline Silver Nanowire Arrays Formed in an Ambient Solution Phase,
Paper
B.H. Hong , S.C. Bae, C.-W. Lee, S. Jeong, and K.S. Kim
Featured in Science and Chem.& Eng. News (Am. Chem. Soc.).

[5] Nature 457, 706 (2009). [IF: 38.597, coauthor; No. of Citations: ~2,700]
Large-scale pattern growth of graphene films for stretchable transparent electrodes,
Paper
K. S. Kim, Y. Zhao, H. Jang, S. Y. Lee, J. M. Kim, K. S. Kim, J.-H. Ahn, P. Kim, J.-Y. Choi, and B. H. Hong
Featured in New York Times, Chem. & Eng. News (Am. Chem. Soc.), Nanotechweb.org(IOP), etc.; cited in the official "Nobelprize.org" press release for the 2010 Nobel prize in physics.

[6] Nature Nanotechnol. 5, 574 (2010). [IF: 31.170; coauthor; No. of Citations: ~1,500].
Roll-to-roll production of 30-inch graphene films for transparent electrodes,
Paper
S. Bae, H. Kim, Y. Lee, X. Xu, J.-S. Park, Y. Zheng, J. Balakrishnan, T. Lei, H. R. Kim, Y. I. Song, Y.-J. Kim, K. S. Kim, B. Ozyilmaz, J.-H. Ahn, B. H. Hong and S. Iijima
Featured in leading science magazines, Korean television and newspapers

[7] Nature Energy 3, 773 (2018) [IF: 46.859; Corresponding Author].
Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity,
Paper
J. N. Tiwari, S. Sultan, C. W. Myung, T. Yoon, N. Li, M. Ha, A. M. Harzandi, H. J. Park, D. Y. Kim, S. S. Chandrasekaran, W. G. Lee, V. Vij, H. Kang, T. J. Shin, H. S. Shin, G. Lee, Z. Lee, K. S. Kim
PDF

[8] Nature Communication 4, 1797 (2013) [IF: 10.015; Corresponding Author].
Calix[n]imidazolium as a new class of positively charged homocalix compounds,
Paper
Y. Chun, N. J. Singh, I.-C. Hwang, J. W. Lee, S. U. Yu, and K. S. Kim
PDF

[9] Nature Communication 4, 2221 (2013) [IF: 10.015; Corresponding Author].
Stable Pt nanoclusters on genomic DNA-graphene oxide with a high oxygen reduction reaction activity.
Paper
J. N. Tiwari, K. Nath, S. Kumar, R. N. Tiwari, K.C. Kemp, N. H. Le, D. H. Youn, J. S. Lee, K. S. Kim
PDF (Suppl.)

[10] Chem. Rev. 100, 4145 (2000). [IF: 41.298; Corresponding Author; No. of Citations: ~700].
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra and Origin of Interaction Energies,
Paper
K. S. Kim, P. Tarakeshwar, J. Y. Lee

[11] Chem. Rev. 112, 6156 (2012). [IF: 41.298; Corresponding Author; No. of Citations: ~200].
Functionalization of Graphene: Covalent and noncovalent approaches, derivatives and applications,
Paper
V. Georgakilas, M. Otyepka, A. B. Bourlinos, V. Chandra, N. Kim, K. C. Kemp, P. Hobza, R. Zboril, and K. S. Kim

[12] Chem. Soc. Rev. 35, 355 (2006). [IF: 24.892; Corresponding Author; No. of Citations: ~500].
Imidazolium Receptors for the Recognition of Anions,
Paper
J. Yoon, S. K. Kim, N. J. Singh and K. S. Kim

[13] ACS Nano 4, 3979 (2010). [IF: 12.062; Corresponding Author; No. of Citations: ~300].
Water Dispersible Magnetite-Reduced Graphene Oxide Composites for Arsenic Removal,
Paper
V. Chandra, J. Park, Y. Chun, J. W. Lee, I.-C. Hwang, K. S. Kim
Featured in many science news magazines, television and newspapers.

[14] ACS Nano 8, 1827 (2014). [IF: 12.033; Corresponding Author].
Two Dimensional Molecular Electronics Spectroscopy for Molecular Fingerprinting, DNA Sequencing and Cancerous DNA Recognition,
Paper
A. C. Rajan, M. R. Rezapour, J. Yun, Y. Cho, W. J. Cho, S. K. Min, G. Lee, and K. S. Kim

[15] Phys. Rev. Lett. 112, 157802 (2014) [IF: 7.728; Corresponding Author].
Limit of metastability for liquid and vapor phases of water,
Paper
W. J. Cho, J. Kim, J. Lee, T. Keyes, J. E. Straub, K. S. Kim,

[16] J. Am. Chem. Soc. 123, 10748 (2001) IF: 11.444; Corresponding Author; No. of Citations: ~200].
Self-Assembled Arrays of Organic Nanotubes with Infinitely Long One-Dimensional H-Bond chains,
Paper
B. H. Hong, J. Y. Lee, C.-W. Lee, J. C. Kim, S. C. Bae, and K. S. Kim

[17] Proc. Nat. Acad. Sci. (2015).
High Temperature in-situ Crystallographic Observation of Reversible Gas Sorption in Impermeable Organic Cages.
Paper
S. B. Baek, D. Moon, R. Graf, W. J. Cho, S. W. Park, T.-U. Yoon, S. J. Cho, I.-C. Hwang,
Y.-S. Bae, H. W. Spiess, H. C. Lee, K. S. Kim.

[18] Chem. Rev. (2016).
Non-Covalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications.
Paper
V. Georgakilas, J. Tiwari, K. C., Kemp, J. Perman, A. Bourlinos, K. S. Kim, R. Zboril.

[19] Nature Commun. (just accepted, 2016).
Engineering structure-mechanism-based chemical regulators for distinct pathological factors in Alzheimer's disease.
Paper
(Not available yet)
M. Beck , J. Derrick , R. Kerr , S. B. Oh , W. J. Cho , S. J. Lee , Y. Ji , J. Han, Z. Tehrani, N. Suh, S. Kim, S. Larsen,K. S. Kim, J.-Y. Lee, B. Ruotolo, M. H. Lim.

[20] J. Phys. Chem. Lett. (2016).
Electron Transport in Graphene Nanoribbon Field-Effect Transistor under Bias and Gate Voltages: Iso-Chemical Potential Approach.
Paper
J. Yun, G. Lee, K. S. Kim.

2. Papers:         Go to top

1.   A. M. Harzandi, S. Shadman, A. S. Nissimagoudar, D. Y. Kim, H.-D. Lim, J. H. Lee, M. G. Kim, H. Y. Jeong, Y. Kim, K. S. Kim, Ruthenium core-shell engineering with nickel single-atoms for selective oxygen evolution via non-destructive mechanism, Adv. Ener. Mater. (2021) (in press).
   Paper
   
2.   D. Y. Kim, M. Ha, K. S. Kim, A Universal Screening Strategy for Accelerated Design of Superior Oxygen Evolution/Reduction Electrocatalysts, J. Mater. Chem. A (2021). doi.org/10.1039/D0TA02425B
   Paper
   
3.   C. W. Myung, K. S. Kim, Anharmonicity-Driven Rashba Cohelical Excitons Break Quantum Efficiency Limitation. Adv. Mater. (2020). DOI: 10.1002/adma.202005400
   Paper
   
4.   Y. Park, G. Ying, A. Jana, V. Osokin, C. C. Kocher, T. Farrow, R. A. Taylor, Kwang S. Kim, Coarse and fine-tuning of lasing transverse electromagnetic modes in coupled all-inorganic perovskite quantum dots, Nano Research 14, 108-113 (2021).
   Paper
   
5.   N. K. Dang, J. N. Tiwari, S. Sultan, A. Meena, K. S. Kim, Multi-Site Catalyst Derived from Cr Atoms-Substituted CoFe Nanoparticles for High-Performance Oxygen Evolution Activity, Chem. Eng. J. 404, 126513 (2021).
   Paper
   
6.   R. Rezapour, G. Lee, K. S. Kim, High performance N-doped graphene nanoribbon based spintronic device applicable with a wide range of adatoms. Nanoscale Adv. 2, 5905-5911 (2020).
   Paper
   
7.   Kajal, J. Kim, Y. S. Shin, A. N. Singh, C. W. Myung, J. Y. Kim, K. S. Kim, Unfolding the Influence of Metal Doping on Properties of CsPbI3 Perovskite, Small Methods 4, 2000296 (2020)
   Paper
   
8.   B. Bhaskararao, D. Y. Kim, J. M. L. Madridejos, C.-M. Park, K. S. Kim, Rational Design of Metal-Ligands for Conversion of CH4 and CO2 to Acetates: Role of Acids and Lewis acids, J. Mater. Chem. A 8, 14671 (2020).
   Paper
   
9.   J. N. Tiwari, N. K. Dang, H. J. Park, S. Sultan, M. G. Kim, J. Haiyan, Z. Lee, K. S. Kim, Remarkably enhanced catalytic activity by the synergistic effect of palladium single atoms and palladium-cobalt phosphide nanoparticles, Nano Energy 78, 105166 (2020).
   Paper
   
10.  J.Kim, K. S. Kim, C. W. Myung, Efficient Electron Extraction of SnO2 Electron Transport Layer for Lead halide Perovskite Solar Cell, npj Comput. Mater. 6,100 (2020).
    Paper
    
11.  A. N. Singh, S. Kajal, J. Kim, A. Jana, J. Y. Kim, K. S. Kim, Interface Engineering Driven Stabilization of Halide Perovskites against Moisture, Heat, and Light for Optoelectronic Applications, Adv. Ener. Mater. (2020). (Review, No. aenm.202000768R1)
    Paper
    
12.  P. Thangavel, M. Ha , S. Kumaraguru, A. Meena, A. N. Singh , A. M. Harzandi, K. S. Kim, Graphene-Nanoplatelets Supported NiFe-MOF: High-Efficient and Ultra-Stable Oxygen Electrodes for Sustained Alkaline Anion, Energy Env. Sci. (2020). DOI: 10.1039/D0EE00877J
    Paper
    
13.  J. N. Tiwari, N. K. Dang, S. Sultan, P. Thangavel, H. Y. Jeong, K. S. Kim, Multi-heteroatom-doped carbon from waste-yeast biomass for sustained water splitting. Nature Sustain. https://doi.org/10.1038/s41893-020-0509-6 (2020).
    Paper
    
14.  V. Gladkikh, D. Y. Kim, A. Hajibabaei, A. Jana, C. W. Myung, K. S. Kim, Machine Learning for Predicting the Band Gaps of ABX3 Perovskites from Elemental Properties, J. Phys. Chem. C 124, 8905-8918 (2020). https://doi.org/10.1021/acs.jpcc.9b11768
    Paper
    
15.  J. N. Tiwari, A. N. Singh, S. Sultan, K. S. Kim, Recent Advancement of p- and d-Block Elements, Single Atoms, and Graphene Based Photoelectrochemical Electrodes for Water Splitting, Adv. Energy Mater. 10, 2000280 (2020). 10.1002/aenm.202000280
    Paper
    
16.  H. Jin, S. Sultan, M. Ha, J. Tiwari, M. G. Kim, K. S. Kim, Simple and scalable mechanochemical synthesis of noble metal catalysts with single atoms towards highly efficient hydrogen evolution. Adv. Funct. Mater. 30, 2000531 (2020). doi: 10.1002/adfm.202000531
    Paper
    
17.  A. M. Harzandi, S. Shadman, M. Ha, C. W. Myung, D. Y. Kim, H. J. Park, S. Sultan, W.-S. Noh, W. Lee, P. Thangavel, W. J. Byun, S.-H. Lee, J. N. Tiwari, T. J. Shin, J.-H. Park, Z. Lee, J. S. Lee, K. S. Kim, Immiscible bi-metal single-atoms driven synthesis of electrocatalysts having superb mass-activity and durability, Appl. Catal B. Env. 270, 118896 (2020). https://doi.org/10.1016/j.apcatb.2020.118896
    Paper
    
18.  Mohammad Zafari, Deepak Kumar, Muhammad Umer and Kwang S. Kim, Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts, J. Mater. Chem A. 8, 5209-5216 (2020).
    Paper
    
19.  Youngsin Park, Atanu Jana, Chang Woo Myung, Taeseung Yoon, Geunsik Lee, Claudius C. Kocher, Guanhua Ying, Vitaly Osokin, Robert A. Taylor, Kwang S. Kim, Enhanced photoluminescence quantum yield of MAPbBr3 nanocrystals by passivation using graphene, Nano Research. 13, 932-938 (2020). https://doi.org/10.1007/s12274-020-2718-8
    Paper
    
20.  Igor Poltavsky, Venkat Kapil, Michele Ceriotti, Kwang S. Kim, and Alexandre Tkatchenko, Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI), J. Chem. Theory Comput. 16, 1128-1135 (2020). DOI: 10.1021/acs.jctc.9b00881
    Paper
    
21.  C. Hyun, J. H. Kim, J.-Y. Lee, G.-H. Lee, K. S. Kim, Atomic Scale Study for Black Phosphorus Degradation, RSC Adv. 10, 350 (2020)
    Paper
    
22.  Y. Kim, G. Lee, N. Li, J. Seo, K. S. Kim, N. Kim, Signature of multilayer growth of 2D Layered Bi2Se3 through heteroatom-assisted step-edge barrier reduction. npj 2D materials, 3, 51 (2019)
    Paper
    
23.  S. Sultan, M. Ha, D. Y. Kim, J. N. Tiwari, C. W. Myung, A. Meena, T. J. Shin, K. H. Chae, K. S. Kim, Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid. Nat. Commun. 10, 5195 (2019). DOI : 10.1038/s41467-019-13050-3
    Paper
    
24.  Atanu Jana, Shynggys Zhumagali, Qiankai Ba, Arun S. Nissimagoudar and Kwang S. Kim, Direct emission from quartet excited states triggered by upconversion phenomena in solid-phase synthesized fluorescent lead-free organic-inorganic hybrid compounds. J. Mater. Chem. A (2019). c9ta08268a
    Paper
    
25.  Wang-Geun Lee, a Tae-Ung Yoon,b Youn-Sang Bae, *b Kwang S. Kim *a and Seung Bin Baek, Selective separation of Xe/Kr and adsorption of water in a microporous hydrogen-bonded organic framework. RSC Adv. 9, 36808-36814 (2019)
    Paper
    
26.  A. Jana, Q. Ba, A. S. Nissimagoudar, K. S. Kim, Formation of photoactive quasi-2D formamidinium lead iodide perovskite in water. J. Mater. Chem. A, 7, 25785-25790 (2019). DOI: 10.1039/C9TA09631K
    Paper
    
27.  D. C. Yang, D. Y. Kim, K. S. Kim, Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen−π Interactions, J. Phys. Chem. A 123, 7785−7791 (2019).
    Paper
    
28.  Kajal, Sandeep; Kim, Gi-hwan; Myung, Chang Woo; Shin, Yun Seop ; Kim, Junu; Jeong, Jaeki; Jana, Atanu; Kim, Jin Young; Kim, Kwang, Thermally stable, barium stabilized α-CsPbI₃ perovskite for optoelectronic devices, J. Mater. Chem. A. TA-ART-07-2019-007827.R1
    Paper
    
29.  Ba, A. Jana, K. S. Kim, Dual Emission of Water-stable Two-Dimensional Organic-Inorganic Halide Perovskites with Mn(II) Dopant, Adv. Funct. Mater. (2019).
    Paper
    
30.  Reza, G. S. Lee, K. S. Kim, An effective approach to realize graphene based p-n junctions via adsorption of donor and acceptor molecules, Carbon 153, 525-530, (2019).
    Paper
    
31.  A. Jana, K. S. Kim,Effect of Organic-Cation Exchange Reaction of Perovskites in Water: H-bond Assisted Self-Assembly, Black Phase Stabilization, and Single-Particle Imaging, ACS Appl. Energy Mater. 1, 2, 4496-4503 (2019). doi.org/10.1021/acsaem.9b00742
    Paper
    
32.  Abhishek Meena, Miran Ha, S. Selva Chandrasekaran, Siraj Sultan, Pandiarajan Thangavel, Ahmad M. Harzandi, Bhupendra Singh, Jitendra N. Tiwari and Kwang S. Kim, Pt-like hydrogen evolution on V2O5/Ni(OH)2 electrocatalyst, J. Mater. Chem. A, 7, 15794 (2019)
    Paper
    
33.  J. N. Tiwari, A. M. Harzandi, M. Ha,* S. Sultan, C. W. Myung, H. J. Park, D. Y. Kim, P. Thangavel, A. N. Singh, P. Sharma, S. S. Chandrasekaran, F. Salehnia, J-W. Jang, H. S. Shin, Z. Lee, K. S. Kim, High-performance hydrogen evolution by Ru single-atoms and nitrided-Ru nanoparticles implanted on N-doped graphitic sheet, Adv. Ener. Mater. 9, 1900931 (2019) aenm.201900931 (Main cover).
    Paper
    
34.  D. Y. Kim, T. Yoon, Y. J. Jang, J. H. Lee, Y. Na, B. J. Lee, J. S. Lee, K. S. Kim, Band Gap Narrowing of Zinc Orthogermanate by Dimensional and Defect Modification, J. Phys. Chem. C 123, 14573-14581 (2019).
    Paper
    
35.  L. Wang, K. S. Kim, Signature of Quantum Dimensional Transition in Spin-1/2 Antiferromagnetic Heisenberg Model on A Square Lattice and Space Reduction in Matrix Product State, Phys. Rev. B 99, 134441 (2019).
    Paper
    
36.  S. Sultan, J. N. Tiwari, A. N. Singh, S. Zhumagali, M. Ha, C. W. Myung, P. Thangavel, K. S. Kim, Single Atoms and Clusters Based Nano-Materials for Hydrogen Evolution, Oxygen Evolution Reactions, and full Water Splitting, Adv. Ener. Mater. (2019). DOI: 10.1002/aenm.201900624
    Paper
    
37.  A. Jana, Q. Ba, K.S. Kim, Compositional and Dimensional Control of 2D and Quasi-2D Lead Halide Perovskites in Water, Adv. Funct. Mater. (2019). adfm.201900966
    Paper
    
38.  X. Li, J. Cui, Q. Ba, Z. Zhang, S. Chen, G. Yin, Y. Wang, B. Li, G. Xiang, K. S. Kim, H. Xu, Z. Zhang, and H.-L. Wang, Multiphotoluminescence from a Triphenylamine Derivative and Its Application in White Organic Light-Emitting Diodes Based on a Single Emissive Layer, Adv. Mater. 31, 1900613 (2019).
    Paper
    
39.  S.-H. jeong, H. Kim, M.-H. Park, Y. Lee, N. Li, H.-K. Seo, T.-H. Han. S. Ahn, J.-M. Heo, K. S. Kim, T.-W. Lee, Ideal conducting polymer anode for perovskite light-emitting diodes by molecular interaction decoupling, Nano Energy 60, 324-331 (2019). DOI: 10.1016/j.nanoen.2019.03.030
    Paper
    
40.  A. Hajibabaei, K. S. Kim, First-order and continuous melting transitions in 2D Lennard-Jones systems and repulsive-disks, Phys. Rev. E 99, 022145 (2019).
    Paper
    
41.  G. Shi, M. A. Shahid, M. Yousuf, F. Mahmood, L. Rasheed, C. W. Bielawskiae, K. S. Kim, A "turn-on" fluorescent probe for the detection of permanganate in aqueous media, Chem. Commun. 55, 1470-1473 (2019). DOI: 10.1039/c8cc08958b
    Paper
    
42.  M. Filatov, S. K. Min, K. S. Kim, Non-Adiabatic Dynamics of Ring Opening in Cyclohexa-1,3-diene described by an Ensemble Density Functional Theory Method, Mol. Phys. (2018). DOI: 10.1080/00268976.2018.1519200
    Paper
    
43.  T. Yoon, G.-H. Kim, C. W. Myung, S. Kajal, J. Jeong, J. W. Kim, J. Y. Kim, and K. S. Kim, Ambient-Stable Cubic-Phase Hybrid Perovskite Reaching the Shockley-Queisser Fill Factor Limit via Inorganic Additive-Assisted Process, ACS Appl. Ener. Mater. 5865-5871 (2018). DOI: 10.1021/acsaem.8b01364
    Paper
    
44.  C. W. Myung, G. Lee, K. S. Kim, La-doped BaSnO3 electron transport layer for perovskite solar cells , J. Mater Chem. A 6, 23071-23077 (2018). DOI: 10.1039/c8ta08764d
    Paper
    
45.  V. K. Singh, C. Yu, S. Badgujar, Y. Kim, Y. Kwon, D. Kim, J. Lee, T. Akhter, G. Thangavel, L. S. Park, J. Lee, P. C. Nandajan, R. Wannemacher, B. Milián-Medina, L. Lüer, K. S. Kim, J. Gierschner, M. S. Kwon Highly efficient organic photocatalysts discovered via a computer-aided-design strategy for visible-light-driven atom transfer radical polymerization, Nature Catal. 1, 794-804 (2018).
    Paper
    
46.  S. Javaid, C. W. Myung, S. Pourasad, B. Rakshit, K. S. Kim, and G. Lee, Highly Hydrophobic Fluorographene based system as an Interlayer for Electron Transport in Organic-Inorganic Perovskite Solar Cells, , J. Mater. Chem. A 6, 18635-18640 (2018)
    Paper
    
47.  Jana, K. S. Kim, Water-Stable, Fluorescent Organic−Inorganic Hybrid and Fully Inorganic Perovskites, ACS Energy Lett. 3, 2120-2126 (2018).
    Paper
    
48.  Michael Filatov, Marco Paolino, Seung Kyu Min, and Kwang S. Kim, Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound, J. Phys. Chem. Lett. 9, 4995-5001 (2018). DOI: 10.1021/acs.jpclett.8b02268
    Paper
    
49.  J. N. Tiwari, S. Sultan, C. W. Myung, T. Yoon, N. Li, M. Ha, A. M. Harzandi, H. J. Park, D. Y. Kim, S. S. Chandrasekaran, W. G. Lee, V. Vij, H. Kang, T.-J. Shin, H. S. Shin, G. Lee, Z. Lee, K. S. Kim, Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity, Nature Energy (2018), Doi: 10.1038/s41560-018-0209-x
    Paper
    
50.  T.-U. Yoon, S. B. Baek, D. Kim, E.-J. Kim, W.-G. Lee, B. Singh, M. S. Lah, Y.-S. Bae, K. S. Kim, Efficient Separation of C2 Hydrocarbons in a Permanently Porous Hydrogen-Bonded Organic Framework, Chem. Comm. 54, 9360-9363 (2018)
    Paper
    
51.  M. Filatov, S. K. Min, K. S. Kim, Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-Dieniminium Cation, J. Chem. Theor. Comput. (2018). DOI: 10.1021/acs.jctc.8b00217
    Paper
    
52.  S. Sultan, J. N. Tiwari, J.-H. Jang, A. M. Harzandi, F. Salehnia, S. J. Yoo, K. S. Kim, Highly Efficient Oxygen Reduction Reaction Activity of Graphitic Tube Encapsulating Nitrided CoxFey Alloy. Adv. Energy Mater. 8, 0000 (2018). DOI: 10.1002/aenm.201801002 (Back cover)
    Paper
    
53.  T. Yoon, G. Song, A. M. Harzandi, M. Ha, S. Choi, S. Shadman, J. Ryu, T. Bok, S. Park, and K. S. Kim, Intramolecular deformation of zeotype-borogermanate toward three-dimensional porous germanium anode for high-rate lithium storage, J. Mater. Chem. A 6, 15961-15967 (2018). (Back Cover)
    Paper
    
54.  G. Shi, T. Yoon, S. Cha, S. Kim, M. Yousuf, N. Ahmed, D. Kim, H.-W. Kang, K. S. Kim, Turn-on and Turn-off Fluorescent Probes for Carbon Monoxide Detection and Blood Carboxyhemoglobin Determination. ACS Sensors, (2018). DOI: 10.1021/acssensors.8b00083
    Paper
    
55.  C. W. Myung, S. Javaid, K. S. Kim, G. Lee, Rashba-Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces, ACS Energy Lett. 3, 1294-1300 (2018)
    Paper
    
56.  S.-J. Kwon, T.-H. Han, T. Y. Ko, N. Li, Y. Kim, D. J. Kim, S.-H. Bae, Y. Yang, B. H. Hong, K. S. Kim, S. Ryu, and T.-W. Lee, Extremely stable graphene electrodes doped with macromolecular acid, Nat Commun.9:2037 (2018). #NCOMMS-17-22737E, DOI: 10.1038/s41467-018-04385-4
    Paper
    
57.  Y. Park, N. Li, G. Lee, K. S. Kim, K.-J. Kim, S. C. Hong, and S. W. Han, Sulfur-vacancy-dependent geometric and electronic structure of bismuth adsorbed on MoS2, Phys. Rev. B 97, 115307 (2018)
    Paper
    
58.  C. W. Myung, J. Yun, G. Lee, K. S. Kim, A New Perspective on the Role of A-site Cation in Perovskite Solar Cells, Adv. Energy Mater, 8, 1702898(2018)
    Paper
    
59.  S. Javaid, C. W. Myung, J. Yun, G. Lee, K. S. Kim, Organic Cation Steered Interfacial Electron Transfer within Organic-Inorganic Perovskite Solar Cell, J. Mater. Chem. A 6, 4305-4312 (2018) DOI: 10.1039/c7ta09504j.(Back cover)
    Paper
    
60.  D. Y. Kim, D. C. M. Yang, J. M. L. Madridejos, A. Hajibabaei, C. Baig, K. S. Kim, Anisotropic and amphoteric charcteristics of diverse carbenes, Phys. Chem. Chem. Phys. 20, 13722- 13733 (2018). Backcover
    Paper
    
61.  T. Yoon, J. June, D. Y. Kim, S. Pourasad, T J. Shin, S U. Yu, W. Na, J. Jang, K. S. Kim, An ultra-sensitive, flexible and transparent gas detection film based on well-ordered flat polypyrrole on single-layered grapheme, J. Mater. Chem A, 6, 2257-2263(2018)
    Paper
    
62.  S. U. Yu, H. Lee, W. J. Cho, C. Kim, M. C. Kang, H. Shin, N. Kim, S. K. Hahn, K. S. Kim, Spectromicroscopic Observation of a Live Single Cell in a Biocompatible Liquid-Enclosing Graphene System, Nanoscale, 10, 150-157 (2018)(Back cover)
    Paper
    
63.  D. Kwon, J. Ryu, M. Shin, G. Song, D. Hong, K. S. Kim, S. Park, Synthesis of dual porous structured germanium anodes with exceptional lithium-ion storage performance, J. Power Sources, 274, 217-224 (2018)
    Paper
    
64.  D. K. L. Harijana, V. Chandra, T. Yoon, K. S. Kim, Radioactive iodine capture and storage from water using magnetite nanoparticles encapsulated in polypyrrole, J. Hazard. Mater. 344, 576-584 (2018)
    Paper
    
65.  Bhupendra, YS. Kim, S. B. Back, A. Meena, S. Sultan, Kwak, K. S. Kim, Template Free Facile Synthesis of Mesoporous Mordenite for Bulky Molecular Catalytic Reactions, J. Indust. Eng. Chem. 57, 363-369 (2018)
    Paper
    
66.  Y.-K. Jeong, Y. M. Lee, J. Yun, T. Mazur, M. Kim, Y. J. Kim, M. Dygas, S. H. Choi, K. S. Kim, O.-H. Kwon, S. M. Yoon, B. A. Grzybowski, Tunable photoluminescence across the visible spectrum and photocatalytic activity of mixed-valence rhenium oxide nano-particles, J. Am. Chem. Soc. (2017) DOI: 10.1021/jacs.7b07494.
    Paper
    
67.  V. Vij, S. Sultan, A. M. Harzandi, A. Meena, J. N. Tiwari, W. G. Lee, T. Yoon, K. S. Kim, Nickel–Based Electrocatalysts for Energy Related Applications: Oxygen Reduction, Oxygen Evolution, and Hydrogen Evolution Reactions, ACS Catal. 7, 7196-7225 (2017)
    Paper
    
68.  P. Dua, G. Lee, K. S. Kim, Ferromagnetism in Monatomic Chains: Spin-Dependent Bandwidth Narrowing/Broadening, J. Phys. Chem. C 121, 20994-21000 (2017).
    Paper
    
69.  J. N. Tiwari, W. G. Lee, S. Sultan, M. Yousuf, A. M. Harzandi, V. Vij, K. S. Kim, High-Affinity-Assisted Nanoscale Alloys as Remarkable Bifunctional Catalyst for Alcohol Oxidation and Oxygen Reduction Reactions, ACS Nano 11, 7729-7735 (2017). DOI: 10.1021/acsnano.7b01073.
    Paper
    
70.  B. Park, K. Kim, J. Park, H. Lim, P. Lanh, A-R. Jang, C. Hyun, C. W. Myung, S. Park, J. W. Kim, K. S. Kim, H. S. Shin, G. Lee, S. Kim, J. K. Kim, C. Park, Anomalous Ambipolar Transport of Organic Semiconducting Crystals via Control of Molecular Packing Structures, ACS Appl. Mater. Interf. 9, 27839-27846 (2017).
    Paper
    
71.  M. R. Rezapour, C. W. Myung, J. Yun, A. Ghassami, N. Li, S. U. Yu, A. Hajibabaei, Y. Park, and K. S. Kim, Graphene and Graphene Analogs Towards Optical, Electronic, Spintronic, Green-Chemical, Energy-Material, Sensing, and Medical Applications, ACS Appl. Mater. Interf.9, 24393-24406 (2017).
    Paper
    
72.  M. Filatov, T. J. Mart´ınez, K. S. Kim, Description of ground and excited electronic states by ensemble density functional method with extended active space, J. Chem. Phys. 147, 064104 (2017).
    Paper
    
73.  M. Ha, D. Y. Kim, N. Li, J. M. L. Madridejos, I. K. Park, I. S. Youn, J. Lee, C. Baig, M. Filatov, S. K. Min, G. Lee, K. S. Kim, Adsorption of Carbon Tetrahalides on Coronene and Graphene, J. Phys. Chem. C. DOI: 10.1021/acs.jpcc.7b04939..
    Paper
    
74.  T. Yoon, T. Bok, C. Kim, Y. Na, S. Park, K. S. Kim, Mesoporous Silicon Hollow Nanocubes Derived from Metal Organic Framework Template for Advanced Lithium-Ion Battery Anode, ACS Nano 2017 11, 4808-4815 (2017). 10.1021/acsnano.7b01185.
    Paper
    
75.  Y. Park, S. W. Han, R. Taylor, C. C. Chan, B. Reid, Y. Jo, N. Kim, H. Im, K. S. Kim, Interplay between many body effects and Coulomb screening in optical bandgap of atomically thin MoS2, Nanoscale (2017). doi.org/10.1039/c7nr01834g.
    Paper
    
76.  D. Y. Kim, J. M. L. Madridejos, M. Ha, J.-H. Kim, D. C. Yang, C. Baig, K. S. Kim, Size-dependent conformational change in halogen–π interaction: from benzene to graphene, Chem. Comm. 53, 6140-6143 (2017).
    Paper
    
77.  Y. Park, Y. Kim, C. W. Myung, R. A. Taylor, C. C. S. Chan, B. P. L. Reid, T. J. Puchtler, R. J. Nicholas, L. T. Singh, G. Lee, C.-C. Hwang, C.-Y. Park, and K. S. Kim, Two-Dimensional Excitonic Photoluminescence in Graphene on a Cu Surface, ACS Nano 11, 3207-3212 (2017). DOI: 10.1021/acsnano.7b00245.
    Paper
    
78.  H. J. Lee, K. J. Korshavn, Y. Nam, J. Kang, T. J. Paul, R. A. Kerr, I. S. Youn, M. Ozbil, K. S. Kim, B. T. Ruotolo, R. Prabhakar, A. Ramamoorthy, M. H. Lim, Structural and Mechanistic Insights into Development of Chemical Tools to Control Individual and Inter-related Pathological Features in Alzheimer’s Disease. Chem. Eur. J. 23, 2706-2715(2017).
    Paper
    
79.  Tiwari, J. N.; Seo, Y.-K. ; Yoon, T.; Lee, W. G.; Cho, W. J.; Yousuf, M.; Harzandi, A. M. ; Kang, D.-S.; Kim, K.-Y.; Suh, P.-G.; Kim, K. S., Accelerated Bone-Regeneration by Two Photon Photoactivated Carbon Nitride Nanosheets, ACS Nano 11, 742-751 (2017).
    Paper
    
80.  M. Harzandi, Ahmad; Tiwari, Jitendra N.; Lee, H. S.; Jeon, H. C.; Cho, W. J.; Lee, G.; Baik, J.; Kwak, J.-H.; Kim, K. S., Efficient CO Oxidation by 50-Facet Cu2O Nanocrystals Coated with CuO Nanoparticles, ACS Appl. Mat. Interf., 9, 2495-2499 (2017).
    Paper
    
81.  Michael Filatov, Fang Liu, Kwang S. Kim, and Todd Martinez, Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs, J. Chem. Phys. 145, 244104 (2016).
    Paper
    
82.  M. Rezapour, J. Yun, G. Lee, K. S. Kim, Lower Electric Field-Driven Magnetic Phase Transition and Perfect Spin Filtering in Graphene Nanoribbons by Edge Functionalization, J. Phys. Chem. Lett. 7, 5049-5055 (2016).
    Paper
    
83.  H. Park, L. T. Singh, P. Lee, J. Kim, M. Rye, C.-C. Hwang, K. S. Kim, J. Chung, Observation of Mg-induced structural and electronic properties of graphene, Appl. Phys. Lett. 109, 193104 (2016).
    Paper
    
84.  I.-S. Youn, D. Y. Kim, W. J. Cho, J. M. L. Madridejos, H. M. Lee, M. Kolaski, J. Lee, C. Baig, S. K. Shin, M. Filatov, K. S. Kim, Halogen-π Interactions Between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T), J. Phys. Chem. A 120, 9305-9314 (2016).
    Paper
    
85.  T. Yoon, K. S. Kim, One step synthesis of CoS-doped β-Co(OH)2@amorphous MoS2+x hybrid catalyst grown on nickel foam for high performance electrochemical overall water splitting, Adv. Funct. Mater. 41, 7386-7393 (2016).
    Paper
    
86.   M. Beck , J. Derrick , R. Kerr , S. B. Oh , W. J. Cho , S. J. Lee , Y. Ji , J. Han, Z. Tehrani, N. Suh, S. Kim, S. Larsen, K. S. Kim, J.-Y. Lee, B. Ruotolo, M. H. Lim, Engineering structure-mechanism-based chemical regulators for distinct pathological factors in Alzheimer's disease, Nature Commun. 7, 13115 (2016). doi:10.1038/ncomms13115.
    Paper
    
87.   H. Park, S. Choi, P. Lee, J. Kim, M. Ryu, K. S. Kim, J. Chung, Band and Bonding Characteristics of N2+ Ion-Doped Graphene. RSC Adv. 6, 84959-84964 (2016). DOI: 10.1039/C6RA19511C.
    Paper
    
88.   Seong Kyu Kim, Wenzhou Chen, Saeed Pourasad, and Kwang S. Kim, Two-Dimensional Icy Water Clusters Between a Pair of Graphene-Like Molecules or Graphene Sheets, J. Phys. Chem. C 120, 19212–19224 (2016).
    Paper
    
89.   V. Vij, J. N. Tiwari, and K. S. Kim, Covalent vs. Charge Transfer Modification of Graphene/Carbon-Nanotubes with Vitamin B1: Co/N/S-C Catalyst towards Excellent Oxygen Reduction. ACS Appl. Mater. Interf. 29, 16045-16052 (2016). DOI: 10.1021/acsami.6b03546.
    Paper
    
90.   G. Shi, Z. A. Tehrani, D. Kim, W. J. Cho, I. S. Youn, H. M. Lee, M. Yousuf, N. Ahmed, B. Shirinfar, A. J. Teator, D. N. Lastovickova, L. Rasheed, M. S. Lah, C. W. Bielawski, K. S. Kim, Halides with Fifteen Aliphatic C–H···Anion Interaction Sites. Sci. Rep. 22, 30123 (2016).
    Paper
    
91.   L. Rasheed, M. Yousuf,a, I. S. Youn, G. Shi, K. S. Kim, An Efficient Non-Reaction Based Colorimetric and Fluorescent Probe for Highly Selective Discrimination of Pd0 and Pd2+ in Aqueous Media. RSC Adv. 6, 60546-60549 (2016).
    Paper
    
92.   J. Yun, G. Lee, K. S. Kim, Electron Transport in Graphene Nanoribbon Field-Effect Transistor under Bias and Gate Voltages: Iso-Chemical Potential Approach. J. Phys. Chem. Lett. 7, 2478-2482 (2016). DOI: 10.1021/acs.jpclett.6b00996.
    Paper
    
93.   T.-H. Han, S.-J. Kwon, N. Li, H.-K. Seo, W. Xu, K. S. Kim, T.-W. Lee, Versatile p-Type Chemical Doping to Achieve Ideal Flexible Graphene Electrodes, Angew. Chem. Int. Ed. 55, 6197-6201 (2016). DOI: 10.1002/anie. 201600414R1.
    Paper
    
94.   M. Yousuf, I. S. Youn, J. Yun, L. Rasheed, R. Valero, G. Shi, K. S. Kim, Violation of DNA Neighbor Exclusion Principle in RNA Recognition. Chem. Sci. 7, 3581-3588 (2016). DOI: 10.1039/C5SC03740A.
    Paper
    
95.   M. Filatov, T. J. Martınez, K. S. Kim, Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs. Phys. Chem. Chem. Phys. 18, 21040-21060 (2016). DOI: 10.1039/C6CP00236F.
    Paper
    
96.   A. D. DeAngelis, K. C. Kemp, N. Gaillard, K. S., Kim, Antimony(III) sulfide thin films as a photoanode material in photocatalytic water splitting, ACS Appl. Mat. Interf. 8, 8445-8451 (2016)..
    Paper
    
97.   V. Georgakilas, J. Tiwari, K. C., Kemp, J. Perman, A. Bourlinos, K. S. Kim, R. Zboril, Non-Covalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications, Chem. Rev. 116, 5464-5519 (2016).
    Paper
    
98.   S. Y. Willow, X. C. Zeng, S. S. Xantheas, K. S. Kim, S. Hirata, Why Is MP2-Water “Cooler” and “Denser” than DFT-Water? J. Phys. Chem. Lett. 7, 680-684 (2016).
    Paper
    
99.   V. Vij, J. N Tiwari, W.-G. Lee, T. Yoon, K. S. Kim, Hemoglobin-carbon nanotube derived noble-metal-free Fe5C2-based catalyst for highly efficient oxygen reduction reaction, Sci. Rep 6, 20132 (2016). doi: 10.1038/srep20132.
    Paper
    
100.   Z. A. Tehrani, K. S. Kim, Functional Molecules and Materials by π-interaction Based Quantum Theoretical Design, Int. J. Quant. Chem. 116, 622-633 (2016).
     Paper
     
101.   I. S. Youn, W. J. Cho, K. S. Kim, Effects of an Electric Field on Interaction of Aromatic Systems ,J. Comput. Chem. 37, 971-975 (2016).
     Paper
     
102.   J. N. Tiwari, V. Vij, K. C. Kemp, K. S. Kim, Engineered Carbon-Nanomaterial Based Electrochemical Sensors for Biomolecules, ACS Nano 10, 46-80 (2016). DOI: 10.1021/acsnano.5b05690.
     Paper
     
103.   K. L. V. Joseph, A. Anthonysamy, R. Easwaramoorthi, D. V. Shinde, V. Ganapathy, S. Karthikeyan, J. Lee, T. Park, S.-W. Rhee, K. S. Kim, J. K. Kim, Cyanoacetic acid tethered thiophene for well-matched LUMO level in Ru(II)-terpyridine dye sensitized solar cells, Dyes and Pigments 126, 270-278 (2016) DOI: 10.1016/j.dyepig.2015.12.007
     Paper
     
104.   S. W. Han, W. S. Yun, J. D. Lee, Y. H. Hwang, J. Baik, H. J. Shin, W. G. Lee, Y. S. Park, and K. S. Kim, Hydrogenation-induced atomic stripes on the 2H−MoS2 surface. Phys. Rev. B 92, 241303(R) (2015)..
     Paper
     
105.   P. Lee, K.-H. Jin, S. J. Sung, J. G. Kim, M.-T. Ryu, H.-M. Park, S.-H. Jhi, N. Kim, Y. Kim, S. U. Yu, K. S. Kim, D. Y. Noh, J. Chung, Proximity Effect Induced Electronic Properties of Epitaxial Graphene on Bi2Te2Se, ACS Nano 9, 10861-10866 (2015).
     Paper
     
106.   M. Shabagi, H. W. Lee, T. Stauber, K. S. Kim, Drift-induced modifications to the dynamical polarization of graphene, Phys. Rev. B 92, 195429 (2015).
     Paper
     
107.   S. B. Baek, D. Moon, R. Graf, W. J. Cho, S. W. Park, T.-U. Yoon, S. J. Cho, I.-C. Hwang, Y.-S. Bae, H. W. Spiess, H. C. Lee, K. S. Kim, High-Temperature in situ Crystallographic Observation of Reversible Gas Sorption in Impermeable Organic Cages, Proc. Nat. Acad. Sci. 112, 14156-14161 (2015).
     Paper
     
108.   S. K. Kim, H. M. Lee, K. S. Kim, Disulfuric acid dissociated by two water molecules: Ab initio and density functional theory calculations, Phys. Chem. Chem. Phys. 17, 28556-28564 (2015).
     Paper
     
109.   H. Kim, V. D. Doan, W. J. Cho, R. Valero, Z. A. Tehrani, J. M. L. Madridejos, K. S. Kim, Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface. Sci. Rep. 5, 16307 (2015).
     Paper
     
110.   L. Rasheed, M. Yousuf, I. S. Youn, T. Yoon, K.-Y. Kim, Y.-K. Seo, G. Shi, J.-H. Hur, K. S. Kim, Turn-on Ratiometric Fluorescent Probe for Selective Discrimination of Cr3+ from Fe3+ in Aqueous Media for Living Cell Imaging, Chem. Eur. J. 46, 0000- (2015).
     Paper
     
111.   S. Y. Willow, M. A. Salim, .K. S. Kim, S. Hirata, Ab initio molecular dynamics of liquid water using embedded fragment second-order many-body perturbation theory towards its accurate property prediction. Sci. Rep. 5, 14358 (2015).
     Paper
     
112.   C. K. Kemp, S. B. Baek, W. G. Lee, M. Meyyappan, K. S. Kim, Activated carbon derived from waste coffee grounds for stable methane storage. Nanotech. 26, 385602 (2015).
     Paper
     
113.   B. Park, J. Park, J. G. Son, Y.-J. Kim, S.-U. Yu, H. J. Park, D.-H. Chae, J. Byun, G. Jeon, S. Huh, S.-K. Lee, A. Mishchenko, S. Hyun, T. G. Lee, S. W. Han, J.-H. Ahn, Z. Lee, C. Hwang, K. S. Novoselov, K. S. Kim, B. H. Hong, J. K. Kim, A Facile Route for Patterned Growth of Metal-Insulator Carbon Lateral Junction through One-pot Synthesis, ACS Nano, 9, 8352-8360 (2015). DOI 10.1021/acsnano.5b03037.
     Paper
     
114.   Y. S. Park, G. Lee, M. Holmes, C. C. S. Chan, B. Reid, J. A. Alexander-Webber, R. J. Nicolas, R. Taylor, K. S. Kim, S. W. Han, W. Yang, Y. Jo, J. Kim, H. Im, Surface Effect Induced Optical Bandgap Shrinkage in GaN Nanotubes, Nano Lett., 15, 4472-4476 (2015). DOI: 10.1021/acs.nanolett.5b00924.
     Paper
     
115.   H. M. Lee, K. H. Lee, G. Lee, and K. S. Kim, Geometrical and Electronic Characteristics of AunO2- (n=2-7), J. Phys. Chem. C 119, 14383-14391 (2015). DOI 10.1021/acs.jpcc.5b03051.
     Paper
     
116.  C. Hyun, J. Yun, W. J. Cho, C. W. Myung, J. Park, G. Lee, Z. Lee, K. Kim, and K. S. Kim, Graphene Edges and Beyond: Temperature Driven Structures and Electromagnetic Properties. 9, 4669-4674 ACS Nano (2015).
     Paper
     
117.  M. Saleh and K. S. Kim, Highly selective CO2 adsorption performance of carbazole based microporous polymers, RSC Adv. 5, 41745-41750 (2015).
     Paper
     
118.  H. H. Kim, B. Kang, J. W. Suk, N. Li, K. S. Kim, R. S. Ruoff, W. H. Lee, K. Cho, Clean Transfer of Wafer-Scale Graphene via Liquid Phase Removal of Polycyclic Aromatic Hydrocarbons, ACS Nano 9, 4726-4733 (2015).
     Paper
     
119.  H. M. Lee, I. S. Youn, M. Saleh, J. W. Lee, K. S. Kim, Interactions of CO2 with various functional molecules, Phys. Chem. Chem. Phys. 17, 10925 - 10933 (2015). DOI: 10.1039/C5CP00673b
     Paper
     
120.  N. Li, G. Lee, Y. H. Jeong, K. S. Kim, Tailoring Electronic and Magnetic Properties of MoS2 Nanotubes, J. Phys. Chem. C 119, 6405-6413 (2015). DOI: 10.1021/acs.jpcc.5b00176
     Paper
     
121.  M. Saleh, S. B. Baek, H. M. Lee, K. S. Kim, Triazine-Based Microporous Polymers for Selective Adsorption of CO2, J. Phys. Chem. C. 119, 5395-5402 (2015). DOI: 10.1021/jp509188h
     Paper
     
122.  M. Kocman, P. Jurecka, M. Dubecky, M. Otyepka, Y. Cho, and K. S. Kim, Choosing a Density Functional for Modeling Adsorptive Hydrogen Storage: Reference Quantum Mechanical Calculations and a Comparison of Dispersion-Corrected Density Functionals, Phys. Chem. Chem. Phys. 17, 6423-6432 (2015).
     Paper
     
123.  W. Xu, L. Wang, Y. Liu, S. Thomas, H.-K. Seo, K.-I. Kim, K. S. Kim, T.-W. Lee, Controllable n-type doping on CVD-grown single- and double-layer graphene mixture, Adv. Mater. 27, 1619-1623 (2015). DOI: 10.1002/adma.201405353
     Paper
     
124.  S. K. Min, A. Abedi, K. S. Kim, E. K. U. Gross, Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation? Phys. Rev. Lett. 113, 263004 (2014).
     Paper
     
125.  Y. Cho, W. J. Cho, I. S. Youn, G. Lee, N. J. Singh, and K. S. Kim, Density Functional Theory Based Study of Molecular Interactions, Recognition, Engineering, and Quantum Transport in π Molecular Systems, Acc. Chem. Res. 47, 3321-3330 (2014).
     Paper
     
126.  S. Y. Willow, K. S. Kim, and S. Hirata, Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids, Phys. Rev. B 90, 201110(R) (2014).
     Paper
     
127.  S. Thomas and K. S. Kim, Linear and Nonlinear Optical Properties of Indeno[2,1-b]fluorene and its Structural Isomers, Phys. Chem. Chem. Phys. 16, 24592-24597 (2014).
     Paper
     
128.  S. U. Yu, B. Park, Y. Cho, S. Hyun, J. K. Kim, K. S. Kim, Simultaneous Visualization of Graphene Grain Boundaries and Wrinkles with Structural Information by Gold Deposition, ACS Nano 8. 8662-8668 (2014). DOI: 10.1021/nn503550d
     Paper
     
129.  M. R. Rezapour, A. C. Rajan, and K. S. Kim, Molecular sensing using armchair graphene nanoribbon, J. Comput. Chem. 35, 1916-1920 (2014).
     Paper
     
130.  Y. S. Park, J. H. Park, H. N. Hwang, T. S. Laishram, K. S. Kim, M. H. Kang, and C. C. Hwang, Quasi-Free-Standing Graphene Monolayer on a Ni Crystal through Spontaneous Na Intercalation, Phys. Rev. X 4, 031016 (2014).
     Paper
     
131.  S. K. Lee, J. W. Yang, H. H. Kim, S. B. Jo, B. Kang, H. Bong, H. C. Lee, G. Lee, K. S. Kim, and K. Cho, Inverse Transfer Method Using Polymers with Various Functional Groups for Controllable Graphene Doping, ACS Nano 8, 7968-7975 (2014). DOI: 10.1021/nn503329s
     Paper
     
132.  J. Tucek, K. C. Kemp, K. S. Kim, and R. Zboril, Iron Oxide Supported Nanocarbon in Lithium-Ion Batteries, Medical, Catalytic, and Environmental Applications, ACS Nano 8, 7571-7612 (2014).
     Paper
     
133.  H. Kim, V. D. Doan, W. J. Cho, M. V. Madhav, and K. S. Kim, Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions, Sci. Rep. 4, 5826 (2014).
     Paper
     
134.  W. J. Cho, J. Kim, J. Lee, T. Keyes, J. E. Straub, K. S. Kim, Limit of metastability for liquid and vapor phases of water, Phys. Rev. Lett. 112, 157802 (2014). DOI: 10.1103/PhysRevLett.112.157802
     Paper
     
135.  M. Yousuf, N. Ahmed, B. Shirinfar, V. M. Miriyala, I. S. Youn, K. S. Kim, Precise Tuning of Cationic Cyclophanes toward Highly Selective Fluorogenic Recognition of Specific Biophosphate Anions, Org. Lett. 16, 2150-2153 (2014). DOI: 10.1021/ol500613y
     Paper
     
136.  S. Thomas, A. C. Rajan, M. R. Rezapour, K. S. Kim, In Search of a Two Dimensional Material for DNA Sequencing, J. Phys. Chem. C 118, 10855-10858 (2014).
     Paper
     
137.  M. Saleh, H. M. Lee, M., K. C. Kemp, K. S. Kim, Highly stable CO2/N2 and CO2/CH4 selectivity in hypercrosslinked heterocyclic porous polymers, ACS Appl. Mater. Interf. 6, 7325-7333 (2014).
     Paper
     
138.  H. M. Lee, I. S. Youn, K. S. Kim, CO Capture and Conversion to HOCO Radical by Ionized Water Clusters, J. Phys. Chem. A 118, 7274-7279 (2014) DOI: 10.1021/jp410927a
     Paper
     
139.  D. Kim, X. Liu, M. Oh, X. Song, Y. Zou, D. Singh, K. S. Kim, and M. S. Lah, Isoreticular metal-organic frameworks based on a rhombic dodecahedral metal-organic polyhedron as a tertiary building unit, CrystEngComm. 16, 6391-6397 (2014). DOI: 10.1039/C4CE00017J
     Paper
     
140.  A. C. Rajan, M. R. Rezapour, J. Yun, Y. Cho, W. J. Cho, S. K. Min, G. Lee, and K. S. Kim, Two Dimensional Molecular Electronics Spectroscopy for Molecular Fingerprinting, DNA Sequencing and Cancerous DNA Recognition, ACS Nano 8, 1827-1833 (2014). DOI: 10.1021/nn4062148
     Paper
     
141.  N. Kim, P. Lee, Y. Kim, J. S. Kim, Y. Kim, D. Y. Noh, S. U. Yu, J. Chung, and K. S. Kim, Persistent Topological Surface State at the Interface of Bi2Se3 Film Grown on Patterned Graphene, ACS Nano 8, 1154-1160 (2014). DOI: 10.1021/nn405503k
     Paper
     
142.  S. J. Sung, J. W. Yang, P. R. Lee, J. G. Kim, M. T. Ryu, H. M. Park, G. Lee, C. C. Hwang, K. S. Kim, J. S. Kim, J. W. Chung, Spin-induced band modifications of graphene through intercalation of magnetic iron atoms, Nanoscale 6, 3824 (2014). DOI: 10.1039/C3NR04178F
     Paper
     
143. . G. Shi, C. G. Gadhe, S. W. Park, K. S. Kim, J. Kang, H. Seema, N. J. Singh, S. J. Cho, Novel Ionophores with 2n-Crown-n Topology: Anion Sensing via Pure Aliphatic C-H center dot center dot center dot Anion Hydrogen Bonding, Org. Lett. 16, 334-337 (2014). DOI: 10.1021/ol402819m
     Paper
     
144.  H. Seema, K. C. Kemp, N. H. Le, S.-W. Park, V. Chandra, J. W. Lee, K. S. Kim, Highly selective CO2 capture by S-doped microporous carbon materials, Carbon 66, 320-326 (2014).
     Paper
     
145.  Y. J. Hong, J. W. Yang, W. H. Lee, R. Ruoff, K. S. Kim, T. Fukui, Van der Waals Epitaxial Double Heterostructure: InAs/Single-Layer Graphene/InAs, Adv. Mater. 25, 6847-6853 (2013). (back cover). DOI: 10.1002/adma.201302312
     Paper
     
146.  J. Jang, J. Park, S. Nam, J. E. Anthony, Y. Kim, K. S. Kim, K. S. Kim, B. H. Hong, C. Park, Self-organizing properties of triethylsilylethynyl-anthradithiophene on monolayer graphene electrodes in solution-processed transistors, Nanoscale 5, 11094-11101 (2013). DOI: 10.1039/c3nr03356b
     Paper
     
147.  Tiwari, Jitendra N.; Kemp, K. Christian; Nath, Krishna; Tiwari, Rajanish; Nam, Hong Gil; Kim, Kwang, Interconnected Pt-Nanodendrite/DNA/Reduced-Graphene-Oxide Hybrid Showing Remarkable Oxygen Reduction Activity and Stability, ACS Nano 7, 9223-9231 (2013). DOI: 10.1021/nn4038404.
     Paper
     
148.  S. Yoo Willow, M. R. Mattew, K. S. Kim, S. Hirata, Convergence acceleration of parallel Monte Carlo second-order many-body perturbation calculations using redundant walkers, J. Chem. Theor. Comput. 9, 43296-4402 (2013). DOI: 10.1021/ct400557z.
     Paper
     
149.  T. Kim, J. Park, H. J. Jin, H. Lee, K.-E. Byun, C.-S. Lee, K. S. Kim, B. H. Hong, T. H. Kim, S. Hong,
     Graphene nanonet for biological sensing applications, Nanotech. 24, 375302 (2014). doi:10.1088/ 0957-4484/24/37/375302
     Paper
     
150.  N. H. Le., H. Seema, K. C. kemp, N. Ahmed, J. N. Tiwari, S. Park, K. S. Kim, Solution-Processable Micro-Hydrogels of Nanoparticle/Graphene Platelets Produced by Reversible Self-Assembly and Aqueous Exfoliation, J. Mater. Chem. A 2013, 1, 12900-12908. DOI:  10.1039/C3TA12735D
     Paper
     
151.  N. Ahmed, B. Shirinfar, I. S. Youn, M. Yousuf, K. S. Kim, Selective Detection of Guanosine-5´-triphosphate and Iodide by Fluorescent Benzimidazolium-based Cyclophanes, Org. Biomol. Chem. (11, 6407-6413 (2013). DOI: 10.1039/C3OB41470A
     Paper
     
152.  J. N. Tiwari, K. Nath, S. Kumar, R. N. Tiwari, K.C. Kemp, N. H. Le, D. H. Youn, J. S. Lee, K. S. Kim, Stable Pt nanoclusters on genomic DNA-graphene oxide with a high oxygen reduction reaction activity, Nature Commun. 4, 2221 (2013). DOI: 10.1038/ncomms32221
     Paper
     
153.  J. N. Tiwari, R. N. Tiwari, G. Singh, K. S. Kim, Recent progress in the development of anode and cathode catalysts for direct methanol fuel cells, Nano Energy 2013, 2, 553-578, http://dx.doi.org/10.1016/j.nanoen. 2013.06.009
     Paper
     
154.  C. Jeon, H.-N. Hwang, W.-G. Lee, Y. G. Jung, K. S. Kim, C.-Y. Park, C.-C. Hwang, Rotated domains in chemical vapor deposition-grown monolayer graphene on Cu(111): an angle-resolved photoemission study, Nanoscale 5, 8210- 8214 (2013). DOI: 10.1039/C3NR01700A
     Paper
     
155.  J. Y. Lee, B. H. Hong, D. Y. Kim, D. R. Mason, J. W. Lee, Y. Chun, and Kwang S. Kim, Tuning Molecular Self-Assembly Toward Intriguing Nanomaterial Architectures, Chem. Eur. J. 19, 9118-9122 (2013). DOI: 10.1002/chem.201204263
     Paper
     
156.  Y. Chun, N. J. Singh, I.-C. Hwang, J. W. Lee, S. U. Yu, and K. S. Kim, Calix[n]imidazolium as a new class of positively charged homocalix compounds, Nature Commun. 4, 1797 (2013). DOI: 10.1038/ncomms2758
     Paper
     
157.  S. W. Han, Y. Hwang, S.-H. Kim, W. S. Yun, J. D. Lee, M. G. Park, S. Ryu, J. S. Park, D.-H. Yoo, S.-P. Yoon, S. C. Hong, K. S. Kim, Y. S. Park, Controlling ferromagnetic easy axis in a layered MoS2 single crystal, Phys. Rev. Lett. 110, 247201 (2013).
     Paper
     
158.  H. M. Lee, K. S. Kim, Dynamics and Structural Changes of Small Water Clusters upon Ionization, J. Comput. Chem. 34, 1589-1597 (2013). DOI: 10.1002/jcc.23296
     Paper
     
159.  M. Saleh, K. C. Kemp, N. H. Le, K. S. Kim, Synthesis of N-doped microporous carbon via chemical activation of polyindole-modified graphene oxide sheets for selective carbon dioxide adsorption, Nanotech. 24, 255702 (2013).
     Paper
     
160.  S. U. Yu, Y. Cho, B. Park, N. Kim, I. S. Youn, M. Son, J. K. Kim, H. C. Choi, K. S. Kim, Fast benchtop visualization of graphene grain boundaries using adhesive properties of defects, Chem. Commun. 49, 5474-5476 (2013).
     Paper
     
161.  M. Saleh, J. N. Tiwari, K. C. Kemp, M. Yousuf, K. S. Kim, Highly selective and stable carbon dioxide uptake in polyindole-derived microporous carbon materials, Env. Sci. Tech. 47, 5467-5473 (2013). DOI: 10.1021/es3052922
     Paper
     
162.  K. C. Kemp, V. Chandra, M. Saleh, K. S. Kim, Reversible CO2 adsorption by an activated nitrogen doped graphene/polyaniline material, Nanotech. 24, 235703 (2013).
     Paper
     
163.  S. Y. Willow, K. S. Kim, and S. Hirata, Stochastic evaluation of second-order Dyson self-energies, J. Chem. Phys. 138, 164111 (2013). doi: 10.1063/1.4801862.
     Paper
     
164.  Y. Cho, S. K. Min, J. Yun, W. Y. Kim, A. Tkatchenko, and K. S. Kim, Noncovalent Interactions of DNA Bases with Naphthalene and Graphene, J. Chem. Theory Comput. 9, 2090-2096 (2013). DOI: 10.1021/ct301097u
     Paper
     
165.  K. C. Kemp, H. Seema, M. Saleh, N. H. Le, K. Mahesh, V. Chandra, and K. S. Kim, Environmental applications using graphene composites: water remediation and gas adsorption, Nanoscale 5, 3149-3171 (2013). DOI: 10.1039/C3NR33708A
     Paper
     
166.  H. H. Kim, J. W. Yang, S. B. Jo, B. Kang, S. K. Lee, H. Bong, G. Lee, K. S. Kim, and K. Cho, Substrate-Induced Solvent Intercalation for Stable Graphene Doping, ACS Nano 7, 1155-1162 (2013).
     Paper
     
167.  N. Li, G. Lee, J. W. Yang, H. Kim, M. S. Yeom, R. Scheicher, J. S. Kim, and K. S. Kim, Non-Covalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study, J. Phys. Chem. C 117, 4309-4313 (2013).
     Paper
     
168.  J. N. Tiwari, K. Mahesh, N. H. Le, K. C. Kemp, R. Timilsina, R. N. Tiwari, and K. S. Kim, Reduced graphene oxide-based hydrogels for the efficient capture of dye pollutants from aqueous solutions, Carbon 56, 173-182 (2013).
     Paper
     
169.  B. Shirinfar, N. Ahmed, Y. S. Park, G.-S. Cho, I. S. Youn, J.-K. Han, H. G. Nam, and K. S. Kim, Selective fluorescent detection of RNA in living cells by using imidazolium-based cyclophane, J. Am. Chem. Soc. 135, 90-93 (2013).
     Paper
     
170.  S. K. Seth, P. Manna, N. J. Singh, M. Mitra, A. D. Jana, A. Das, S. R. Choudhury, T. Kar, S. Mukhopadhyay, and K. S. Kim,, Molecular architecture using novel types of non-covalent π-interactions involving aromatic neutrals, aromatic cations and π-anions, CrystEngComm. 15, 1285-1288 (2013).
     Paper
     
171.  M. Kolaski, C. R. Arunkumar, K. S. Kim, Aromatic excimers: ab initio and TD-DFT study, J. Chem. Theory Comput. 9, 847-856 (2013).
     Paper
     
172.  S. Choi, J. Chung, and K. S. Kim, Relation between primes and nontrivial zeros in the Riemann hypothesis; Legendre polynomials, modified zeta function and Schrodinger equation, J. Math. Phys. 53, 122108 (2012). DOI: 10.1063/1.4770050
     Paper
     
173.  S. Y. Willow, K. S. Kim, S. Hirata, Stochastic evaluation of second-order many-body perturbation energies, J. Chem. Phys. 137, 204122 (2012).
     Paper
     
174.  V. Georgakilas, M. Otyepka, A. B. Bourlinos, V. Chandra, N. Kim, K. C. Kemp, P. Hobza, R. Zboril, and K. S. Kim, Functionalization of Graphene: Covalent and noncovalent approaches, derivatives and applications, Chem. Rev. 112, 6156-6214 (2012).
     Paper
     
175.  S. D. Kunikeev and K. S. Kim, Cumulant expansion and analytic continuation in Monte Carlo simulation of classical Lennard-Jones clusters, Phys. Rev. E. 86, 056702 (2012).
     Paper
     
176.  A. Tkatchenko, D. Alfe, and K. S. Kim, First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects, J. Chem. Theory Comput. 8, 4317-4322. (2012).
     Paper
     
177.  G. Lee, H. S. Ji, Y. Kim, C. Kim, K. Haule, G. Kotliar, B. Lee, S. Khim, K. H. Kim, K. S. Kim, K.-S. Kim, J. H. Shim, Orbital selective Fermi surface shifts and mechanism of high Tc superconductivity in correlated AFeAs (A=Li,Na), Phys. Rev. Lett. 109, 177001 (2012).
     Paper
     
178.  S. Myung, C. Kim, P. T. Yin, J. Park, A. Solanki, P. I. Reyes, Y. Lu, K. S. Kim, and K.-B. Lee,
     Label-free polypeptide-based enzyme detection using a graphene-nanoparticle hybrid sensor, Adv. Mater. 24, 6081-6087 (2012).
     Paper
     
179.  H. M. Lee and K. S. Kim, Observable Structures of Small Neutral and Anionic Gold Clusters, Chem. Eur. J. 18,13203-13207 (2012).
     Paper
     
180.  Y. S Park, M. J. Holmes, R. A. Taylor, K. S. Kim, S.-W. Lee, H. Ju, and H. Im, Selective self-assembly and characterization of GaN nanopyramids on m-plane InGaN/GaN quantum disks, Nanotech. 23, 405602 (2012).
     Paper
     
181.  H. Seema, C. C. Kemp, V. Chandra, K. S. Kim, Graphene-SnO2 composites for highly efficient photocatalytic degradation of methylene blue under sunlight, Nanotech. 23, 355705 (2012).
     Paper
     
182.  S.-W. Park, Y. Chun, S. J. Cho, S. Lee, K. S. Kim, Design of Carbene-based Organocatalysts for Nitrogen Fixation: Theoretical Study, J. Chem. Theory Comput. 8, 1983-1988 (2012).
     Paper
     
183.  D. R. Mason, D. K. Gramotnev, and K. S. Kim, Plasmon nanofocusing in a dielectric hemisphere covered in tapered metal film, Opt. Exp. 20, 12866-12876 (2012).
     Paper
     
184.  W. H. Lee, J. W. Suk, H. Chou, J. Lee, Y. Hao, Y. Wu, R. Piner, D. Akinwande, K. S. Kim, and R. S. Ruoff, Selective-Area Fluorination of Graphene with Fluoropolymer and Laser Irradiation, Nano Lett. 12, 2374-2378 (2012).
     Paper
     
185.  E. Jung, K. S. Kim, and D. Park, Time dependence of the position momentum and position velocity uncertainties in gapped graphene, Phys. Rev. B 85, 165418 (2012).
     Paper
     
186.  H. Lee, K. Heo, J. Park, Y. Park, S. Noh, K. S. Kim, C. Lee, B. H. Hong, J. Jian, and S. Hong, Graphene-Nanowire Hybrid Structures for High-performance Photoconductive Devices, J. Mater. Chem. 22, 8372-8376 (2012).
     Paper
     
187.  W. H. Lee, J. W. Suk, J. Lee, Y. Hao, J. Park, J. W. Yang, H.-W. Ha, S. Murali, H. Chou, D. Akinwande, K. S. Kim, and R. S. Ruoff, Simultaneous Transfer and Doping of CVD-grown Graphene by Fluoropolymer for Transparent Conductive Films on Plastic, ACS Nano 6, 1284-1290 (2012).
     Paper
     
188.  V. Suresh, N. Ahmed, I. S. Youn, K. S. Kim, An Imidazolium-Based Fluorescent Cyclophane for the Selective Recognition of Iodide, Chem. Asian J. 7, 658-663 (2012).
     Paper
     
189.  J. N. Tiwari, R. N. Tiwari, and K. S. Kim, Zero–dimensional, one–dimensional, two–dimensional and three–dimensional nanostructured materials for advanced electrochemical energy devices, Prog. Mater. Sci. 57, 724-803 (2012).
     Paper
     
190.  M. Jouravlev, D. R. Mason, and K. S. Kim, Ultralow Raman lasing threshold and enhanced gain of whispering gallery modes in silica microspheres, Phys. Rev. A 85, 013825 (2012).
     Paper
     
191.  J. Park, S. B. Jo, Y.-J. Yu, Y. Kim, J. W. Yang, W. H. Lee, H. H. Kim, B. H. Hong, P. Kim, K. Cho, and K. S. Kim, Single-gate bandgap opening of bilayer graphene by dual molecular doping, Adv. Mater. 24, 407-411 (2012).
     Paper
     
192.  N. Ahmed, V. Suresh, B. Shirinfar, I. Geronimo, A. Bist, I.-C. Hwang, and K. S. Kim, Fluorogenic Sensing of CH3CO2− and H2PO4− by Ditopic Receptor through Conformational Change, Org. Biomol. Chem. 10, 2094-2100 (2012).
     Paper
     
193.  N. Ahmed, B. Shirinfar, I. S. Youn,A. Bist, V. Suresh, K. S. Kim, A highly selective fluorescent chemosensor for guanosine-5’-triphosphate via excimer formation in aqueous solution of physiological pH, Chem. Commun. 48, 2662-2664 (2012). [inside front cover]
     Paper
     
194.  D. Y. Kim, I. Geronimo, N. J. Singh, H. M. Lee, K. S. Kim, Anion Binding by Electron-Deficient Arenes Based on Complementary Geometry and Charge Distribution, J. Chem. Theory Comput. 8, 274-280 (2012).
     Paper
     
195.  I. S. Youn, D. Y. Kim, N. J. Singh, S. W. Park, J. Youn, K. S. Kim, Intercalation of transition metals into stacked benzene rings: A model study of the intercalation of transition metals into bi-layered graphene, J. Chem. Theory Comput. 8, 99-105 (2012).
     Paper
     
196.  V. Chandra, S. U. Yu, S. Kim, Y. S. Yoon, D. Y. Kim, A. H. Kwon, M. Meyyappan, and K. S. Kim, Highly Selective CO2 Capturing on N-doped Carbon Produced by Chemical Activation of Polypyrrole Functionalized Graphene Sheets, Chem. Commun. 48, 735-737 (2012).
     Paper
     
197.  S. K. Min, Y. Cho, K. S. Kim, Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics, J. Chem. Phys. 135, 244112 (2011).
     Paper
     
198.  S. Huh, J. Park, Y. S. Kim, K. S. Kim, B. H. Hong, and J. M. Nam, UV/Ozone-Oxidized Large-Scale Graphene Platform with Large Chemical Enhancement in Surface-Enhanced Raman Scattering, ACS Nano 5, 9799-9806 (2011).
     Paper
     
199.  H. M. Lee and K. S. Kim, Water trimer cation: Theor. Chem. Acc. 130, 543-548 (2011).
     Paper
     
200.  Y.-J. Yu, M. Y. Han, S. Berciaud, A. B. Georgescu, T. F. Heinz, L. E. Brus, K. S. Kim, and P. Kim, High-resolution spatial mapping of the temperature distribution of a Joule self-heated graphene nanoribbon, Appl. Phys. Lett. 99, 183105 (2011).
     Paper
     
201.  K. S. Kim, S. Karthikeyan, and N. J. Singh, How different are aromatic π interactions from aliphatic π interactions and non-π stacking interactions?, J. Chem. Theory Comput. 7, 3471-3477 (2011).
     Paper
     
202.  S. Y. Willow, N. J. Singh, K. S. Kim, NH4+ Resides Inside the Water 20-mer Cage As Opposed to H3O+, Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study, J. Chem. Theory Comput. 7, 3461-3465 (2011).
     Paper
     
203.  J. W. Yang, G. Lee, J. S. Kim, and K. S. Kim, Gap Opening of Graphene by Dual FeCl3 Acceptor and K Donor Doping, J. Phys. Chem. Lett. 2, 2577-2581 (2011).
     Paper
     
204.  N. Ahmed, B. Shirinfar, I. Geronimo, and K. S. Kim, Fluorescent Imidazolium-based Cyclophane for Detection of Guanosine-5'-triphosphate and I− in Aqueous Solution of Physiological pH, Org. Lett. 13, 5476-5479 (2011).
     Paper
     
205.  S. W. Park, C. W. Kim, J. H. Lee, G. Shim, and K. S. Kim, Comparison of arsenic acid with phosphoric acid in the interaction with a water molecule and an alkali/alkaline-earth metal cation, J. Phys. Chem. A 115, 11355-11361 (2011).
     Paper
     
206.  M. Kolaski, A. Zakharenko, S. Karthikeyan, and K. S. Kim, Structures, energetics, and IR spectra of monohydrated inorganic acids: Ab initio and DFT study, J. Chem. Theor. Comput. 7, 3447-3459 (2011).
     Paper
     
207.  S. Y. Park, J. Park, S. H. Sim, M. G. Sung, K. S. Kim, B. H. Hong, and S. H. Hong, Enhanced Differentiation of Human Neural Stem Cells into Neurons on Graphene, Adv. Mater. 23, H263-267, (2011).
     Paper
     
208.  J. W. Yi, J. Park, K. S. Kim, B. H. Kim, pH-Responsive Self-Duplex of PyA-Substituted Oligodeoxyadenylate in Graphene Oxide Solution as a Molecular Switch, Org. Biomol. Chem. 9, 7434-7438 (2011).
     Paper
     
209.  S. Y. Shin, N. D. Kim, J. G. Kim, K. S. Kim, D. Y. Noh, K. S. Kim, and J. W. Chung, Control of the π plasmon in a single layer graphene by charge doping, Appl. Phys. Lett. 99, 082110 (2011).
     Paper
     
210.  H. Jabeen, V. Chandra, S. Jung, J. W. Lee, K. S. Kim, and S. B. Kim, Enhanced Cr(VI) removal using iron nanoparticle decorated graphene, Nanoscale 3, 3583-3585 (2011).
     Paper
     
211.  J. Wang, K. S. Kim, and E. J. Baerends, Electron pair density in the lowest 1Σu+ and 1Σg+ states of H2, J. Chem. Phys. 135, 074111 (2011).
     Paper
     
212.  S. K. Min, Y. Cho, D. R. Mason, J. Lee, and K. S. Kim, Theoretical Design of Nanomaterials and Nanodevices – Nanolensing, Supermagnetoresistance, and Ultrafast DNA Sequencing, J. Phys. Chem. C (feature article) 115, 16247-16257 (2011). (cover).
     Paper
     
213.  A. Anthonysamy, Y. Lee, B. Karunagaran, V. Ganapathy, S.-W. Rhee, S. Karthikeyan, K. S. Kim, M. J. Ko, N.-G. Park, M.-J. Ju, and J. K. Kim, Molecular design and synthesis of ruthenium(II) sensitizers for highly efficient dye-sensitized solar cells, J. Mater. Chem. 21, 12389-12397 (2011).
     Paper
     
214.  W. H. Lee, J. Park, Y. Kim, K. S. Kim, B. H. Hong, and K. Cho, Control of graphene field-effect transistors by hydrophobic self-assembled monolayers, Adv. Mater. 23, 3460-3464 (2011).
     Paper
     
215.  Y. Cho, S. K. Min, W. Y. Kim, and K. S. Kim, The origin of dips for the graphene-based DNA sequencing device, Phys. Chem. Chem. Phys. 13, 14293-14296 (2011).
     Paper
     
216.  W. J. Cho, Y. Cho, S. K. Min, W. Y. Kim, and K. S. Kim, Chromium porphyrin arrays as spintronic devices, J. Am. Chem. Soc. 133, 9364-9369 (2011).
     Paper
     
217.  I. Geronimo, N. J. Singh, and K. S. Kim, Nature of anion-templated π+-π+ interactions, Phys. Chem. Chem. Phys. 13, 11841-11845 (2011).
     Paper
     
218.  S. Huh, J. Park, K. S. Kim, B. H. Hong, and S. B. Kim, Selective N-Type Doping of Graphene by Photo-Patterned Gold Nanoparticles, ACS Nano 5, 3639-3644 (2011).
     Paper
     
219.  F. Wang, X. Hong, J. Wang, K. S. Kim, Coordinate space translation technique for simulation of electronic process in the ion-atom collision, J. Chem. Phys. 134, 154308 (2011).
     Paper
     
220.  S. W. Heo, I.-C. Hwang, Y. Chun, J. W. Lee, N. J. Singh, S. Bin Kim, and K. S. Kim, Thermally Stable Intermolecular Proton Bonds in Polyaromatic Aldehyde Crystals, Chem. Asian J. 6, 2055-2061 (2011).
     Paper
     
221.  N. Ahmed, Inacrist Geronimo, I.-C. Hwang, N. Jiten Singh, K. S. Kim, cyclo-Bis(urea-3,6-dichlorocarbazole) as a Chromogenic and Fluorogenic Receptor for Anions and a Selective Sensor of Zinc and Copper Cations, Chem. Eur. J. 17, 8542-8548 (2011).
     Paper
     
222.  G. Lee, K. S. Kim, K. Cho, Theoretical Study of the Electron Transport in Graphene with Vacancy and Residual Oxygen Defects after High-Temperature Reduction, J. Phys. Chem. C 115, 9719-9725 (2011).
     Paper
     
223.  S. Myung, A. Solanki, C. Kim, J. Park, K. S. Kim, and K.-B. Lee, Graphene-Encapsulated Nanoparticle-Based Biosensor for the Selective Detection of Cancer Biomarkers. Adv. Mater. 23, 2221-2225 (2011).
     Paper
     
224.  H. M. Lee, D. Y. Kim, C. Pak, N. J. Singh, and K. S. Kim, H2-Binding by Neutral and Multiply-Charged Titaniums: Hydrogen Storage Capacity of Titanium Mono- and Di-Cations, J. Chem. Theory Comput. 7, 969-978 (2011).
     Paper
     
225.  I. Geronimo, N. J. Singh, and K. S. Kim, Can Electron-rich π Systems Bind Anions? J. Chem. Theory Comput. 7, 825-829 (2011).
     Paper
     
226.  W. H. Lee, J. Park, S. H. Sim, S. B. Jo. K. S. Kim, B. H. Hong, and K. Cho, Transparent Flexible Organic Transistors based on Monolayer Graphene Electrodes on Plastic, Adv. Mater. 23, 1752-1756 (2011).
     Paper
     
227.  W. H. Lee, J. Park, S. H. Sim, S. Lim, K. S. Kim, B. H. Hong, and K. Cho, Surface-Directed Molecular Assembly of Pentacene on Monolayer Graphene for High-Performance Organic Transistors, J. Am. Chem. Soc. 133, 4447-4454 (2011).
     Paper
     
228.  J. Park, W. H. Lee, S. Huh, S. H. Sim, S. B. Kim, K. Cho, B. H. Hong, and K. S. Kim, Work-Function Engineering of Graphene Electrodes by Self-Assembled Monolayers for High-Performance Organic Field-Effect Transistors, J. Phys. Chem. Lett. 2, 841-845 (2011).
     Paper
     
229.  D. Y. Kim, H. M. Lee, S. K. Min, Y. Cho, I.-C. Hwang, K. Han, J. Y. Kim, and K. S. Kim*, CO2 Capturing Mechanism in Aqueous Ammonia: NH3-driven Decomposition-Recombination Pathway, J. Phys. Chem. Lett. 2, 689-694 (2011).
     Paper
     
230.  Y. Cho, Y. C. Choi, and K. S. Kim, Graphene Spin-Valve Device Grown Epitaxially on the Ni(111) Substrate: A First Principles Study, J. Phys. Chem. C. 115, 6019-6023 (2011).
     Paper
     
231.  V. Chandra and K. S. Kim, Highly Selective Adsorption of Hg2+ by Polypyrrole-Reduced Graphene Oxide Composite, Chem. Commun. 47, 3942-3944 (2011).
     Paper
     
232.  M. Guin, G. N. Patwari, S. Karthkeyan, K. S. Kim,  Do N-Heterocyclic Aromatic Rings Prefer π–Stacking? Phys. Chem. Chem. Phys. 13, 5514-5525 (2011).
     Paper
     
233.  S. K. Min, W. Y. Kim, Y. Cho, K. S. Kim, Fast DNA sequencing with a graphene-based nanochannel device, Nature Nanotech. 6, 162-165 (2011).
     Paper
     
234.  N. J. Singh, D. Shin, H. M. Lee, H. T. Kim, H.-J. Chang, J. M. Cho, K. S. Kim, S. Ro, Structural Basis of Triclosan Resistance, J. Struct. Biol. 174, 173-179 (2011).
     Paper
     
235.  Z. Xu, N. J. Singh, S. K. Kim, D. R. Spring, K. S. Kim, J. Yoon, “Induction-driven stabilization of anion-pi interaction in electron rich aromatics as the key to the fluoride inclusion in cage-imidazolium receptors”, Chem. Eur. J. 17, 1163-1170 (2011).
     Paper
     
236.  N. Kim, K. S. Kim, N. Jung, L. Brus, P. Kim, Synthesis and Electrical Characterization of Magnetic Bilayer Graphene Intercalate, Nano Lett. 11, 860-865 (2011).
     Paper
     
237.  J. W. Yi, J. Park, N. J. Singh, I. J. Lee, K. S. Kim, B. H. Kim, Quencher-free molecular beacon: Enhancement of the signal-to-background ratio with graphene oxide, Bioorg. Med. Chem. Lett. 21, 704-706 (2011).
     Paper
     
238.  M. Kolaski, A. Kumar, N. J. Singh and K. S. Kim, Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: Comparison of various density functionals with ab initio theory, Phys. Chem. Chem. Phys. 13, 991-1001 (2011).
     Paper
     
239.  V. Tipmanee, H. Oberhofer, M. Park, K. S. Kim, J. Blumberger, Prediction of reorganization free energies for biological electron transfer: A comparative study of Ru-modified cytochromes and a 4-helix bundle protein. J. Am. Chem. Soc. 132, 17032-17040 (2010).
     Paper
     
240.  S. Karthikeyan, H. M. Lee, K. S., Kim, Structure, Stabilities, Thermodynamic properties and IR spectra of acetylene cluster (C2H2)n=2-5, J. Chem. Theory Comput. 6, 3190-3197 (2010).
     Paper
     
241.  E. C. Lee, Y. C. Choi, W. Y. Kim, N. J. Singh, S. Lee, J. H. Shim, K. S. Kim, A Radical Polymer as a Two-Dimensional Organic Half Metal, Chem. Eur. J. 16, 12141-12146 (2010).
     Paper
     
242.  S. K. Min, M. Park, N. J. Singh, H. M. Lee, E. C. Lee, K. S. Kim, A. Lagutschenkov, and G. Niedner-Schatteburg, Chiral transformation in protonated and deprotonated adipic acids through multi-step internal proton transfer, Chem. Eur. J. 16, 10373-10379 (2010).
     Paper
     
243.  S. Maity, A. Dey, G. N. Patwari, S. Karthikeyan, K. S. Kim, A Combined Spectroscopic and ab initio Investigation of Phenylacetylene-Methylamine Complex. Observation of σ and π Type Hydrogen-Bonded Configurations and Fluorescence Quenching by Weak C–H•••N Hydrogen Bonding, J. Phys. Chem. A 114, 11347-11352 (2010).
     Paper
     
244.  S. Bae, H. Kim, Y. Lee, X. Xu, J.-S. Park, Y. Zheng, J. Balakrishnan, T. Lei, H. R. Kim, Y. I. Song, Y.-J. Kim, K. S. Kim, B. Ozyilmaz, J.-H. Ahn, B. H. Hong and S. Iijima, Roll-to-roll production of 30-inch graphene films for transparent electrodes, Nature Nanotech. 5, 574-578 (2010).
     Paper
     
245.  V. Chandra, J. Park, Y. Chun, J. W. Lee, I.-C. Hwang, K. S. Kim, Water Dispersible Magnetite-Reduced Graphene Oxide Composites for Arsenic Removal, ACS Nano 4, 3979-3986 (2010).
     Paper
     
246.  I. Geronimo, E. C. Lee, N. J. Singh, and K. S. Kim, How Different are Electron-rich and Electron-deficient π Interactions?, J. Chem. Theory Comput. 6, 1931-1934 (2010).
     Paper
     
247.  D. R. Mason, D. K. Gramotnev, K. S. Kim, Wavelength-dependent transmission through sharp 90o bends in sub-wavelength metallic slot waveguides, Opt. Express 18, 16319-16145 (2010).
     Paper
     
248.  S. Han, N. J. Singh, T. Y. Kang, K.-W. Choi, S. Choi, S. J. Baek, K. S. Kim, and S. K. Kim, Aromatic pi-pi interaction mediated by a metal atom: structure and ionization of the bis(eta^6-benzene)chromium-benzene cluster, Phys. Chem. Chem. Phys., 12, 7648-7653 (2010).
     Paper
     
249.  D. R. Mason, M. V. Jouravlev, and K. S. Kim, Enhanced Resolution Beyond the Abbe Diffraction Limit with Wavelength Scale Solid Immersion Lenses, Opt. Lett. 35, 2007-2009 (2010).
     Paper
     
250.  S. Maity, G. N. Patwari, S. Karthikeyan, and K. S. Kim, Binary Complexes of Tertiary Amines with Phenylacetylene. Dispersion wins over Electrostatics, Phys. Chem. Chem. Phys. 12, 6150-6156 (2010).
     Paper
     
251.  I.-C. Hwang, S. W. Heo, N. J. Singh, J. W. Lee, Y. Chun, S. B. Baek, K. S. Jin, M. Ree, H. C. Lee, S. B. Kim, and K. S. Kim, Self-Assembled Thermally Highly Stable 1-Dimensional Proton Arrays, J. Phys. Chem. B 114, 7216-7221 (2010).
     Paper
     
252.  J. Wang, K. S. Kim, and E. J. Baerends, Counterintuitive Coulomb hole around the bond midplane, J. Chem. Phys. 132, 204102 (2010).
     Paper
     
253.  H. M. Lee, A. Kumar, M. Kolaski, D. Y. Kim, E. C. Lee, S. K. Min, M. Park, Y. C. Choi, and K. S. Kim, Comparison of Cationic, Anionic and Neutral Hydrogen Bonded Dimers, Phys. Chem. Chem. Phys. 12, 6278-6287 (2010).
     Paper
     
254.  A. Das, A. D. Jana, S. K. Seth, B. Dey, S. R. Choudhury, T. Kar, S. Mukhopadhyay, N. J. Singh, I.-C. Hwang, and K. S. Kim, Intriguing + -  Interaction in Crystal Packing, J. Phys. Chem. B 114, 4166-4170 (2010).
     Paper
     
255.  D. Y. Kim, H. M. Lee, J. Seo, S. K. Shin, and K. S. Kim, Rules and Trends of Metal Cation Driven Hydride-Transfer Mechanisms in Metal Amidoboranes, Phys. Chem. Chem. Phys. 12, 5446-5453, (2010).
     Paper
     
256.  W. Y. Kim and K. S. Kim, Tuning Molecular Orbitals in Molecular Electronics and Spintronics, Acc. Chem. Res. 43, 111-120 (2010).
     Paper
     
257.  S. Myung, J. Park, H. Lee, K. S. Kim and S. Hong, Ambipolar Memory Devices based on Reduced Graphene Oxide and Nanoparticles, Adv. Mater. 22, 2045-2049 (2010).
     Paper
     
258.  S. M. Yoon, H. J. Song, I.-C. Hwang, K. S. Kim, and H. C. Choi, Single Crystal Structure of Copper Hexadecafluorophthalocyanine (F16CuPc) Ribbon, Chem. Commun. 46, 231-233 (2010).
     Paper
     
259.  J.-H. Choi, K. S. Kim, and J.-H. Cho, Antiferromagnetic spin ordering in the dissociative adsorption of H2 on Si(001): Density-functional calculations, J. Chem. Phys. 131, 244704 (2009).
     Paper
     
260.  M. Guin, G. N. Patwari, S. Karthikeyan, K. S. Kim, A pi-Stacked Phenylacetylene and 1,3,5-Triazine Hetero Dimer: A Combined Spectroscopic and Ab-initio investigation, Phys. Chem. Chem. Phys. 11, 11207-11212 (2009).
     Paper
     
261.  Z. Xu, N. J. Singh, J. Lim, J. Pan, H. N. Kim, S. Park, K. S. Kim, and J. Yoon, Unique Sandwich Stacking of Pyrene-Adenine-Pyrene for Selective and Ratiometric Fluorescent Sensing of ATP at Physiological pH, J. Am. Chem. Soc. 131, 15528-15533 (2009).
     Paper
     
262.  Y.-J. Yu, Y. Zhao, S. Ryu, L. E. Brus, K. S. Kim, and P. Kim, Tuning the graphene work function by electric field effect, Nano Lett. 9, 3430-3434 (2009).
     Paper
     
263.  J. Y. Lee, B. H. Hong, W. Y. Kim, S. K. Min, Y. Kim, M. V. Jouravlev, R. Bose, K. S. Kim, I.-C. Hwang, L. J. Kaufman, C. W. Wong, P. Kim, and K. S. Kim, Near-field focusing and magnification through self-assembled nanoscale spherical lenses, Nature 460, 498-501 (2009). highlighted in Laser Focus World, NPG Asia Materials (Nature Publ. Group), Technology Review (MIT), Nature Nananotech., Chem. & Eng. News (Am. Chem. Soc.), Nanotechweb.org (IOP), and Korean TVs and newspapers. (한국 과총 2009 10선)
     Paper
     
264.  Y. Park, N. J. Singh, K. S. Kim, T. Tachikawa, T. Majima, and W. Choi, Fullerol-Titania Charge Transfer Mediated Photocatalysis Working under Visible Light, Chem. Eur. J. 15, 10843-10850 (2009).
     Paper
     
265.  K. S. Kim, Y. Zhao, H. Jang, S. Y. Lee, J. M. Kim, K. S. Kim, J.-H. Ahn, P. Kim, J.-Y. Choi, and B. H. Hong, Large-scale pattern growth of graphene films for stretchable transparent electrodes, Nature 457, 706-710 (2009). Highlighted in New York Times.
     Paper
     
266.  W. Y. Kim, Y. C. Choi, S. K. Min, Y. Cho, and K. S. Kim, Application of quantum chemistry to nanotechnology: electron/spin transport in molecular devices, Chem. Soc. Rev. 38, 2319-2333 (2009).
     Paper
     
267.  S. Karthikeyan and K. S. Kim, Structure, Stability, Thermodynamic Properties and IR Spectra of the Protonated Water Decamer H+(H2O)10, J. Phys. Chem. A 113, 9237-9242 (2009).
     Paper
     
268.  H.-B. Yi, H. M. Lee, K. S. Kim, Interaction of benzene with transition metal cations: Theoretical Study of structures, energies, and IR spectra, J. Chem. Theor. Comput. 5, 1709-1717 (2009).
     Paper
     
269.  D. Y. Kim, N. J. Singh, H. M. Lee, and K. S. Kim, Hydrogen Release Mechanisms in Lithium Amidoboranes, Chem. Eur. J. 15, 5598-5604 (2009).
     Paper
     
270.  J.-Y. Park, Y.-S. Lee, B.-Y. Chang, S. Karthikeyan, K. S. Kim, B. H. Kim, and S.-M. Park, (R)-Lipo-Diaza-18-Crown-6 Self-Assembled Monolayer as a Selective Serotonin Receptor), Anal. Chem. 81, 3843-3850 (2009).
     Paper
     
271.  I.-C. Hwang, R. Kumar, N. D. Kim, Y. Chun, J. W. Lee, P. Kumar, R. S. Mana, C. Choi, J. R. Lee, and K. S. Kim, Controlling metal nanotoppings on the tip of silicide nanostructures, Nanotech. 20, 245605 (2009).
     Paper
     
272.  S. Karthikeyan and K. S. Kim, Structure, Stability, Thermodynamic Properties and IR Spectra of the Protonated Water Cluster H+(H2O)9, Mol. Phys. 107, 1169-1176 (2009).
     Paper
     
273.  Y. C. Choi, W. Y. Kim, H. M. Lee, and K. S. Kim, Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation, J. Chem. Theor. Comput. 5, 1216-1223 (2009).
     Paper
     
274.  Y. Cho, W. Y. Kim, and K. S. Kim, Effect of electrodes on electronic transport of molecular electronic devices, J. Phys. Chem. A 113, 4100-4104 (2009).
     Paper
     
275.  H. M. Lee and K. S. Kim, Water Dimer Cation: Density Functional Theory vs Ab Initio Theory, J. Chem. Theor. Comput. 5, 976-981 (2009).
     Paper
     
276.  S. M. Yoon, I.-C. Hwang, K. S. Kim, H. C. Choi, Synthesis of Single Crystal Tetra(4-pyridyl)porphyrin Rectangular Nanotubes in the Vapor Phase, Angew. Chem. Int. Ed. 48, 2506-2509 (2009).
     Paper
     
277.  H. M. Lee, D. J. Anick, and K. S. Kim, Structures of Tri-, Tetra-, and Hexahydrated Hydride Anion Clusters, Int. J. Quant. Chem. 109, 1820-1826 (2009).
     Paper
     
278.  N. J. Singh, S. K. Min, D. Y. Kim, and K. S. Kim, Comprehensive Energy Analysis for Various Types of pi-Interaction, J. Chem. Theor. Comput. 5, 515-529 (2009).
     Paper
     
279.  W. Y. Kim, Y. C. Choi, and K. S. Kim, Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons toward the design of nanodevices, J. Mater. Chem. (feature article). 18, 4510-4521 (2008).
     Paper
     
280.  S. Karthikeyan, M. Park, I. Shin, and K. S. Kim, Structure, Stability, Thermodynamic properties and infrared spectra of the protonated water octamer H+(H2O)8, J. Phys. Chem. A 112, 10120-10124 (2008).
     Paper
     
281.  W. Y. Kim and K. S. Kim, Prediction of very large values of magnetoresistance in a graphene nanoribbon device, Nature Nanotech. 3, 408-412 (2008). Highlighted in NPG Asia materials.
     Paper
     
282.  D. Y. Kim, N. J. Singh, and K. S. Kim, Cyameluric Acid as anion-pi type receptor for ClO4- and NO3-: pi-stacked and edge-to-face structures, J. Chem. Theor. Comput. 4, 1401-1407 (2008).
     Paper
     
283.  D. Y. Kim, N. J. Singh, J. W. Lee, and K. S. Kim, Solvent driven structural changes in anion-π complexes, J. Chem. Theor. Comput. 4, 1162-1169 (2008).
     Paper
     
284.  S. Karthikeyan, J. N. Singh, M. Park, R. Kumar, and K. S. Kim, Structures, energetics, vibrational spectra of NH4+(H2O)n=4,6 clusters: ab initio calculations and first principles molecular dynamics simulations, J. Chem. Phys. 128, 244304 (2008).
     Paper
     
285.  S. Karthikeyan, J. N. Singh, and K. S. Kim, Undissociated vs. dissociated structures for water clusters and ammonia-water clusters: (H2O)n and NH3(H2O)n-1 (n=5,8,9,21): Theoretical Study, J. Phys. Chem. A 112, 6527-6532 (2008).
     Paper
     
286.  Wang and K. S. Kim, Large-scale polyol synthesis of single crystal bismuth nanowires and the role of NaOH in the synthesis process, Nanotech. 19, 265303 (2008).
     Paper
     
287.  A. Kumar, M. Kołaski, H. M. Lee, and K. S. Kim, Photo-excitation and photo-ionization dynamics of water photolysis, J. Phys. Chem. A 112, 5502-5508 (2008).
     Paper
     
288.  H. M. Lee and K. S. Kim, Hydrogen detachment of the hydrated hydro-halogen acids upon attaching an excess electron, J. Chem. Phys. 128, 104310 (2008).  
     Paper
     
289.  H. M. Lee, M. Kolaski, and K. S. Kim, Photo-dissociation of hydrated hydrogen iodide clusters, ChemPhysChem 9, 567-571 (2008).
     Paper
     
290.  S. K. Min, E. C. Lee, H. M. Lee, D. Y. Kim, D. Kim, and K. S. Kim, Complete Basis Set Limit of Ab Initio Binding Energies and Geometrical Parameters for Various Typical Types of Complexes, J. Comput. Chem. 29, 1208-1221 (2008).
     Paper
     
291.  W. Y. Kim and K. S. Kim, Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the non-equilibrium Green function method at the level of first principles theory, J. Comput. Chem. 29, 1073-1083 (2008).
     Paper
     
292.  Y. K. Kim, H. N. Lee, N. J. Singh, H. J. Choi, J. Y. Xue, K. S. Kim, J. Yoon, and M. H. Hyun, Anthracene Derivatives Bearing Thiourea and Glucopyranosyl Groups for the Highly Selective Chiral Recognition of Amino Acids: Opposite Chiral Selectivities from Similar Binding Units, J. Org. Chem. 73, 301-304 (2008).
     Paper
     
293.  A. Kumar, M. Kołaski, and K. S. Kim, Ground state structures and excited state dynamics of pyrrole-water complexes: ab initio excited state molecular dynamics simulations, J. Chem. Phys. 128, 034304 (2008).
     Paper
     
294.  M. Kolaski, H. M. Lee, C. Pak, and K. S. Kim, Charge-transfer-to-solvent-driven dissolution dynamics of I-(H2O)2-5 upon excitation: excited-state ab initio molecular dynamics simulations, J. Am. Chem. Soc. 130, 103-112 (2008).
     Paper
     
295.  M. Diefenbach and K. S. Kim, Towards molecular magnetic switching with an electric bias, Angew. Chem. Int. Ed. 46, 7640-7643 (2007); Angew. Chem. 119, 7784-7787 (2007).
     Paper
     
296.  S. Shim, I. Eom, T. Joo, E. Kim, and K. S. Kim, Ring Closure Reaction Dynamics of Diarylethene Derivatives in Solution, J. Phys. Chem. A 111, 8910-8917 (2007).
     Paper
     
297.  H. M. Lee, D. Kim, N. J. Singh, M. Kolaski, and K. S. Kim, Hydrated hydride anion clusters, J. Chem. Phys. 127, 164311 (2007).
     Paper
     
298.  M. Park, I. Shin, N. J. Singh, and K. S. Kim, Eigen and Zundel forms of small protonated water clusters: structures and infrared spectra, J. Phys. Chem. A 111, 10692-10702 (2007).
     Paper
     
299.  H. M. Lee, S. Odde, B. J. Mhin, S. B. Suh, and K. S. Kim, Hydrogen detachment of the hexa-hydrated hydro-iodic acid upon attaching an excess electron, Mol. Phys. 105, 2577-2581 (2007).
     Paper
     
300.  D. Kim, E. C. Lee, K. S. Kim, and P. Tarakeshwar, Cation-pi-anion interaction: A theoretical investigation of the role of induction energies, J. Phys. Chem. A 111, 7980-7986 (2007).
     Paper
     
301.  W. Y. Kim, S. K. Kwon, and K. S. Kim, Negative Differential Resistance of Carbon Nanotube Electrodes with Asymmetric Coupling Phenomena, Phys. Rev. B 76, 033415 (2007).
     Paper
     
302.  Y. Wang, J. Y. Lee, J.-S. Kim, G. H. Kim, and K. S. Kim, Diameter- and Length-Dependent Volume Plasmon Excitation of Bismuth Nanorods Investigated by Electron Energy Loss Spectroscopy, Chem. Mat. 19, 3912-3916 (2007).
     Paper
     
303.  T. D. Thangadurai, N. J. Singh, I.-C. Hwang, J. W. Lee, R. P. Chandran, and K. S. Kim, 2-Dimensional Analytic Approach for Anion Differentiation with Chromo-Fluorogenic Receptors, J. Org. Chem. 72, 5461-5464 (2007).
     Paper
     
304.  E. C. Lee, D. Kim, P. Jurečka, P. Tarakeshwar, P. Hobza, and K. S. Kim, Understanding of Assembly Phenomena by Aromatic-aromatic interactions: benzene dimer and the substituted systems, J. Phys. Chem. A 111, 3446-3457 (2007). (Feature Article).
     Paper
     
305.  N. Jiten Singh, Han Myoung Lee, In-Chul Hwang, and Kwang S. Kim, Designing Ionophores and Molecular Nanotubes Based on Molecular Recognition, Supramol. Chem. 19, 321-332 (2007). (Review Article).
     Paper
     
306.  N. J. Singh, E. C. Lee, Y. C. Choi, H. M. Lee, K. S. Kim, Understanding Clusters toward the Design of Functional Molecules and Nanomaterials, Bull. Chem. Soc. Japan, 80, 1437-1450 (2007). (Commemorative Accounts).
     Paper
     
307.  A. C. Olleta, H. M. Lee, and K. S. Kim , Ab initio study of hydrated potassium halides KX(H2O)1-6 (X=F, Cl, Br, I), J. Chem. Phys. 126, 144311 (2007).
     Paper
     
308.  N. J. Singh, H. M. Lee, S. B. Suh and K. S. Kim, De novo design approach based on nanorecognition toward development of functional molecules/materials and nanosensors/nanodevices, Pure Appl. Chem. 79, 1057-1075 (2007).
     Paper
     
309.  S. J. Youn, T. H. Rho, B. I. Min, and K. S. Kim, Extended Drude model analysis of noble metals, Phys. Stat. Sol. (b), 244, 1354-1362 (2007).
     Paper
     
310.  J. S. Kim, J. H. Jung, S. J. Lee, I.-C. Hwang, N. J. Singh, S. K. Kim, S. H. Lee, H. J. Kim, C. S. Keum, J. W. Lee, and K. S. Kim, A color version of the Hinsberg test: 1o–3o amine indicator, Chem. Eur. J. 13, 3082-3088 (2007).
     Paper
     
311.  J.-S. Wu, I.-C. Hwang, K. S. Kim, and J. S. Kim, Rhodamine-Based Hg2+-Selective Chemodosimeter in Aqueous Solution: Fluorescent OFF-ON, Org. Lett. 9, 907-910 (2007).
     Paper
     
312.  Y. C. Choi, H. M. Lee, W. Y. Kim, S. K. Kwon, T. Nautiyal, D.-Y. Cheng, K. Vishwanathan, and K. S. Kim, How can we make stable linear monoatomic chains? gold-cesium binary subnanowires as an example of charge-transfer-driven approach to alloying, Phys. Rev. Lett. 98, 076101 (2007).
     Paper
     
313.  M. Kolaski, H. M. Lee, Y. C. Choi, K. S. Kim, P. Tarakeshwar, D. J. Miller, and J. M. Lisy,  Structures, energetics, and spectra of aqua-cesium(I) complexes: An ab initio and experimental study, J. Chem. Phys. 126, 074302 (2007).
     Paper
     
314.  H. N. Lee, N. J. Singh, S. K. Kim, J. Y. Kwon, Y. Y. Kim, K. S. Kim and J. Yoon, New imidazolium systems bearing two pyrene groups as fluorescent chemosensors for anions and anion induced logic gates, Tetrahedron Lett., 48, 169-172 (2007).
     Paper
     
315.  N. J. Singh, E. J. Jun, K. Chellappan, D. Thangadurai, R. P. Chandran, I.-C. Hwang, J. Yoon, K. S. Kim, Quinoxaline-Imidazolium Receptors for Unique Sensing of Pyrophosphate and Acetate by Charge Transfer, Org. Lett. 9, 485-488 (2007).
     Paper
     
316.  A. Bala, T. Nautiyal, and K. S. Kim, Effect of dimensionality on transition-metal elements of groups 3-7, Phys. Rev. B 74, 174429(1-5) (2006).
     Paper
     
317.  I. Shin, M. Park, S. K. Min, E. C. Lee, S. B. Suh, and K. S. Kim, Structure and spectral features of H+(H2O)7: Eigen vs. Zundel forms, J. Chem. Phys.125, 234305 (2006).
     Paper
     
318.  I.-C. Hwang, R. P. Chandran,, N. J. Singh; M. Khandelwal, T. D. Thangadurai, J.-W. Lee, J. A. Chang, and K. S. Kim, Organic-Inorganic Hybrid Compounds of Li with Bisimidazole Derivatives: Li Ion Binding Study and Topochemical Properties, Inorg. Chem. 45, 8062-8069 (2006).
     Paper
     
319.  S. K. Kim, N. J. Singh, J. Kwon, I.-C. Hwang, S. J. Park, K. S. Kim, and J. Yoon, Fluorescent imidazolium receptors for the recognition of pyrophosphate, Tetrahedron 62, 6065-6072 (2006).
     Paper
     
320.  A. Kumar, M. Park, J. Y. Huh, H. M. Lee, and K. S. Kim, Hydration phenomena of sodium and potassium hydroxides by water molecules" J. Phys. Chem. A 110, 12484-12493 (2006).
     Paper
     
321.  H.-B. Yi, H. M. Lee, S. B. Suh, S. K. Shin, and K. S. Kim, Pseudorotation-driven dynamical structure of the tropyl radical, J. Chem. Phys. 125, 164332 (2006).
     Paper
     
322.  M. Diefenbach and K. S. Kim, Spatial structure of Au8: Importance of basis set completeness and geometry relaxation, J. Phys. Chem. B 110, 21639-21642 (2006).
     Paper
     
323.  H. Zhou, N. J. Singh, and K. S. Kim, Homology modeling and molecular dynamics study of west nile virus NS3 protease: A molecular basis for the catalytic activity increased by the NS2B cofactor, Proteins: Structure, Function, and Bioinformatics, 65, 692-701 (2006).
     Paper
     
324.  Y. W. Wang, J. S. Kim, G. H. Kim, and K. S. Kim, Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy, Appl. Phys. Lett. 88, 143106/1-3 (2006).
     Paper
     
325.  J. Yoon, S. K. Kim, N. J. Singh and K. S. Kim, Imidazolium Receptors for the Recognition of Anions, Chem. Soc. Rev. 35, 355-360 (2006).
     Paper
     
326.  H.-B. Yi, M. Diefenbach, Y. C. Choi, E. C. Lee, H. M. Lee, B. H. Hong, and K. S. Kim, Interactions of Neutral and Cationic Transition Metals with the Redox System of Hydroquinone and Quinone: Theoretical Characterization of the Binding Topologies, and Implications for the Formation of Nanomaterials, Chem. Eur. J. 12, 4885-4892 (2006).
     Paper
     
327.  N. J. Singh, M. Park, S. K. Min, S. B. Suh, and K. S. Kim, Magic and anti-magic protonated water clusters: Exotic structures with unusual dynamic effects, Angew. Chem. Int. Ed. 45, 3795-3800 (2006); Angew. Chem. 118, 3879-3884 (2006).
     Paper
     
328.  S. Odde, B. J. Mhin, K. H. Lee, H. M. Lee, P. Tarakeshwar, and K. S. Kim, Hydration and dissociation of hydrogen fluoric acid (HF), J. Phys. Chem. A 110, 7918-7924 (2006).
     Paper
     
329.  H. Zhou, N. J. Singh, and K. S. Kim, Homology Modeling and Molecular Dynamics Study of Chorismate Synthase from Shigella Flexneri, J. Mol. Graphics & Modeling, 25, 434-441 (2006).
     Paper
     
330.  S. Vaupel, B. Brutschy, P. Tarakeshwar, and K. S. Kim, Characterization of Weak NH-pi Intermolecular Interactions of Ammonia with Various Substituted pi Systems, J. Am. Chem. Soc. 128, 5416-5426 (2006).
     Paper
     
331.  D. Cheng, W. Y. Kim, S. K. Min, T. Nautiyal, and K. S. Kim, Magic structures and Quantum Conductance of [110] silver nanowires, Phys. Rev. Lett. 96, 096104/1-4 (2006).
     Paper
     
332.  Y.C. Choi, C. Pak, and K. S. Kim, Electric field effects on water clusters (n=3-5): Systematic ab initio study of structures, energetics, and transition states, J. Chem. Phys. 124, 094308/1-4 (2006).
     Paper
     
333.  N. J. Singh, H.-B. Yi, S. K. Min, M. Park, and K. S. Kim, Dissolution Nature of Cesium Fluoride by Water Molecules, J. Phys. Chem. B 110, 3808-3815 (2006).
     Paper
     
334.  N. J. Singh, A. C. Olleta, A. Kumar, M. Park, H.–B. Yi, I. Bandyopadhyay, H. M. Lee, P. Tarakeshwar,  and K. S. Kim, Study of Interactions of Various Ionic Species with Solvents Towards the Design of Receptors, Theor. Chem. Acc.115, 127-135 (2006).
     Paper
     
335.  A. C. Olleta, H. M. Lee, and K. S. Kim, Ab initio study of hydrated sodium halides NaX(H2O)1-6 (X = F, Cl, Br, and I), J. Chem. Phys. 124, 024321 (2006).
     Paper
     
336.  J-H. Cho, K. S. Kim, Y. Morikawa, Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001), J. Chem. Phys. 124, 024716/1-4 (2006).
     Paper
     
337.  B. H. Hong, J. P. Small, M. S. Purewal, A. Mullokandov, M. Y. Sfeir, F. Wang, J. Y. Lee, T. F. Heinz, L. E. Brus, P. Kim, and K. S. Kim, Extracting Subnanometer Single Shells from Ultralong Multi-Walled Carbon Nanotubes, Proc. Nat. Acad. Sci. USA. 102, 14155-14158 (2005).  Highlighted in Nature (Materials website).
     Paper
     
338.  B. H. Hong, J. Y. Lee, T. Beetz, Y. Zhu, P. Kim, and K. S. Kim, Quasi-Continuous Growth of Ultralong Carbon Nanotube Arrays, J. Am. Chem. Soc. 127, 15336-15337 (2005).
     Paper
     
339.  M. Kolaski, H. M. Lee, C. Pak, M. Dupuis, and K. S. Kim, Ab initio molecular dynamics simulations of an excited state of X-(H2O)3 (X=Cl, I) complex, J. Phys. Chem. A 109, 9419-9423 (2005).
     Paper
     
340.  S. K. Kwon, B. I. Min, S. J. Youn, and K. S. Kim, Electronic structures of diboride compounds: AgB2 and AuB2. J. Korean Phy. Soc. 46, L1295-1298 (2005).
     Paper
     
341.  Y. J. Kim, Y. A. Kim, N. Park, H. S. Son, K. S. Kim, and J. H. Hahn, Structural Characterization of the Molten Globule State of Apomyoglobin by Limited Proteolysis and HPLC-Mass Spectrometry, Biochemistry 44, 7490-7496 (2005).
     Paper
     
342.  A. Veerman, H. M. Lee, and K. S. Kim, Dissolution nature of the lithium hydroxide by water molecules, J. Chem. Phys. 123, 084321 (2005).
     Paper
     
343.  H. M. Lee, M. Diefenbach, S. B. Suh, P. Tarakeshwar, and K. S. Kim, Why the hydration energy of Au+ is larger for the second water molecule than the first one: Skewed Orbitals Overlap, J. Chem. Phys. 123, 074328 (2005).
     Paper
     
344.  S. K. Kim, N. J. Singh, S. J. Kim, K. M. K. Swamy, S. H. Kim, K.-H. Lee, K. S. Kim, and J. Yoon, Anthracene Derivatives Bearing two urea groups as Fluorescent Receptors for Anions, Tetrahedron, 61, 4545-4550 (2005).
     Paper
     
345.  K. Chellappan, N. J. Singh, I.-C. Hwang, J. W. Lee, and K. S. Kim, A Calix[4]imidazolium[2]pyridine as an Anion Receptor, Angew. Chem. Int. Ed. 44, 2899-2903 (2005); Angew. Chem. 117, 2959 (2005).
     Paper
     
346.  E. C. Lee, B. H. Hong, J. Y. Lee, J. C. Kim, D. Kim, Y. Kim, P. Tarakeshwar, and K. S. Kim, Substituent Effects on the Edge-to-Face Aromatic Interactions, J. Am. Chem. Soc. 127, 4530-4537 (2005).
     Paper
     
347.  Y. C. Choi, W. Y. Kim, K.-S. Park, P. Tarakeshwar, K. S. Kim, T.-S. Kim, and J. Y. Lee, Role of molecular orbitals of the benzene in electronic nano-devices, J. Chem. Phys. 122, 094706 (2005).
     Paper
     
348.  W. Y. Kim, T. Nautiyal,  S. J. Youn, and K. S. Kim, Anomalous behavior of mercury in one-dimension: Density functional calculations, Phys. Rev. B 71, 113104 (2005).
     Paper
     
349.  Y. W. Wang, B. H. Hong, and K. S. Kim, Size Control of Semimetal Bismuth Nanoparticles and the UV-Visible and IR Absorption Spectra, J. Phys. Chem. B 109, 7067-7072 (2005).
     Paper
     
350.  T. K. Manojkumar, S. B. Suh, K. S. Oh, S. J. Cho, C. Cui, X. Zhang, K. S. Kim, Theoretical Studies on the Mechanism of Acid Promoted Hydrolysis of N-Formylaziridine in Comparison with Formamide, J. Org. Chem. 70, 2651-2659 (2005).
     Paper
     
351.  T. K. Manojkumar, C. Cui, and K. S. Kim, Theoretical insights into the mechanism of  acetylcholinesterase-catalyzed acylation of acetylcholine, J. Comput. Chem. 26, 606-611 (2005).
     Paper
     
352.  H. M. Lee, S. K. Min, E. C. Lee, J. H. Min, S. Odde, and K. S. Kim, Hydrated copper and gold mono-valent cations:  Ab initio study, J. Chem. Phys. 122, 064314 (2005).
     Paper
     
353.  I. Bandyopadhyay, H. M. Lee, and K. S. Kim, Phenol vs. Water Molecule Interacting with Various Molecules: σ-Type, π-Type, and χ-Type Hydrogen Bonds, Interaction Energies and their Energy Components, J. Phys. Chem. A 109, 1720-1728 (2005).
     Paper
     
354.  H. M. Lee, S. B. Suh, P. Tarakeshwar, and K. S. Kim, Origin of the magic numbers of water clusters with an excess electron, J. Chem. Phys. 122, 044309 (2005).
     Paper
     
355.  C. Pak, H. M. Lee, J. C. Kim, D. Kim, K. S. Kim, Theoretical Investigation of Normal to Strong Hydrogen Bonds, Struct. Chem. 16, 187-202 (2005).
     Paper
     
356.  T. K. Manojkumar, D. Kim, and K. S. Kim, Theoretical studies on hydroquinone-benzene clusters, J. Chem. Phys. 122, 014305-5 (2005).
     Paper
     
357.  S. Odde, B. J. Mhin, H. M. Lee, and K. S. Kim, HF(H2O)n clusters with an excess electron: Ab initio study, J. Chem. Phys. 121, 11083-11087, (2004).
     Paper
     
358.  Y. W. Wang, B. H. Hong, J. Y. Lee, J.-S. Kim, G. H. Kim, and K. S. Kim, Antimony Nanowires Self-Assembled from Sb Nanoparticles, J. Phys. Chem. B, 108, 16723-16726, (2004).
     Paper
     
359.  A. V. Goncharenko, M. M. Dvoynenko, V. Z. Lozovski, and K. S. Kim. Local-field enhancement of spontaneous decay in nanosystems: some estimations for dielectric particles, Appl. Phys. B 79, 863-870 (2004).
     Paper
     
360.  J. Y. Kwon, N. J. Singh, N. H. Kim, S. K. Kim, K. S. Kim, and J. Yoon, Fluorescent GTP-sensing in Aqueous Solution of Physiological pH, J. Am. Chem. Soc. 126, 8892-8893 (2004).
     Paper
     
361.  H. M. Lee and K. S. Kim, Solvent rearrangement for an excited electron of the iodide-water pentamer, Mol. Phys. 102, 23/24, 2485-2489 (2004).
     Paper
     
362.  S. Odde, H. M. Lee, M. Kolaski, B. J. Mhin, and K. S. Kim, Dissolution of a base (RbOH) by water clusters, J. Chem. Phys., 121, 4665-4670 (2004).
     Paper
     
363.  H. M. Lee, P. Tarakeshwar, and K. S. Kim, Structures, energetics, and spectra of hydrated hydroxide anion clusters, J. Chem. Phys. 121, 4657-4664 (2004).
     Paper
     
364.  S. J. Lee, H. Y. Chung, and K. S. Kim, An easy-to-use three-dimensional molecular visualization and analysis program: POSMOL, Bull. Korean Chem. Soc. 25, 1061-1064 (2004).
     Paper
     
365.  T. K. Manojkumar, H. S. Choi, B. H. Hong, P. Tarakeshwar, and K. S. Kim, p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study, J. Chem. Phys. 121, 841-846 (2004).
     Paper
     
366.  S. Odde, C. Pak, H. M. Lee, K. S. Kim, and B. J. Mhin, Aqua dissociation nature of cesium hydroxide, J. Chem. Phys. 121, 204-208 (2004).
     Paper
     
367.  J. Park, M. Kolaski, H. M. Lee, and K. S. Kim, Insights into the structures, energetics, and vibrations of aqua-rubidium(l) complexes: Ab Initio study, J. Chem. Phys. 121, 3108-3116 (2004).
     Paper
     
368.  J. M. Park, J.-H. Cho, and K. S. Kim, Atomic Structure and energetics of adsorbed water on the NaCl(001) Surface, Phys. Rev. B 69, 233403 (2004).
     Paper
     
369.  T. Nautiyal, T. H. Rho, and K. S. Kim, Nanowires for spintronics: A study of transition-metal elements of groups 8-10, Phys. Rev. B 69, 193404 (2004).
     Paper
     
370.  J.-H. Cho and K. S. Kim, Metastable phase of symmetric dimers on Si(001), Phys. Rev. B 69, 125312 (2004).
     Paper
     
371.  S. Odde, B. J. Mhin, S. Lee, H. M. Lee, and K. S. Kim, Dissociation chemistry of hydrogen halides in water, J. Chem. Phys. 120, 9524-9535 (2004).
     Paper
     
372.  A. Hoffmann, D. Sebastiani, E. Sugiono, S. Yun, K. S. Kim, H. W. Spiess, and I. Schnell, Solvent molecules trapped in supramolecular organic nanotubes: a combined solid-state NMR and DFT study, Chem. Phys. Lett. 388, 164-169 (2004).
     Paper
     
373.  Y.-O. Kim, Y. M. Jung, S. B. Kim, B. H. Hong, K. S. Kim, and S.-M. Park, Mechanistic Study on Electrochemical Reduction of Calix[4]quinone in Acetonitrile Containing Water, J. Phys. Chem. B 108, 4927-4936 (2004).
     Paper
     
374.  H. M. Lee, P. Tarakeshwar, J. W. Park, M. R. Kolaski, Y. J. Yoon, H.-B. Yi, W. Y. Kim, and K. S. Kim, Insights into the structures, energetics, and vibrations of monovalent cation-(water)1-6 clusters, J. Phys. Chem. A 108, 2949-2958 (2004).
     Paper
     
375.  S. J. Youn, B. I. Min, T. H. Rho, and K. S. Kim, Nested Fermi surfaces, optical peaks, and laser-induced structural transition in Al, Phys. Rev. B 69, 033101 (2004).
     Paper
     
376.  W. T. Geng and K. S. Kim, Interplay of local structure and magnetism in Co-doped TiO2 anastase, Solid State Commun. 129, 741-746 (2004).
     Paper
     
377.  S. B. Suh, J. C. Kim, Y. C. Choi, and K. S. Kim, Nature of One-Dimensional Short Hydrogen Bonding: Bond Distances, Bond Energies, and Solvent Effects, J. Am. Chem. Soc. 126, 2186-2193 (2004).
     Paper
     
378.  D. Kim, P. Tarakeshwar, and K. S. Kim, Theoretical investigations of anion-π interactions: The role of anions and the nature of π systems, J. Phys. Chem. A 108, 1250-1258 (2004).
     Paper
     
379.  J. Yoon, S. K. Kim, N. J. Singh, J. W. Lee, Y. J. Yang, K. Chellappan, and K. S. Kim, Highly Effective Fluorescent Sensor for H2PO4-, J. Org. Chem. 69, 581-583 (2004).
     Paper
     
380.  C. Riehn, V. V. Matylitsky, W. Jareba, B. Brutschy, P. Tarakeshwar, and K. S. Kim, Insights into the Structure of Cyclohexane from Femtosecond Degenerate Four-wave Mixing Spectroscopy and Ab initio Calculations, J. Am. Chem. Soc. 125, 16455-16462 (2003).
     Paper
     
381.  H.-B. Yi, X.-H. Duan, J. Y. Lee, H. M. Lee, X.-Y. Li, and K. S. Kim, Theoretical study of photoinduced electron transfer from tetramethylethylene to tetracyanoethylene, J. Chem. Phys. 119, 8854-8863 (2003).
     Paper
     
382.  W.-T. Geng, and K. S. Kim, Structural, electronic, and magnetic properties of a ferromagnetic semiconductor: Co-doped TiO2 rutile, Phys. Rev. B 68, 125203 (2003).
     Paper
     
383.  H. M. Lee, S. B. Suh, and K. S. Kim, Solvent rearrangement for an excited electron of I-(H2O)6: Analog to structural rearrangement of e-(H2O)6, J. Chem. Phys. 119, 7685-7692 (2003).
     Paper
     
384.  E. C. Lee, H. M. Lee, P. Tarakeshwar, and K. S. Kim, Structures, energies, and spectra of aqua-silver(I) complexes, J. Chem. Phys. 119, 7725-7736 (2003).
     Paper
     
385.  J. Y. Lee, B. J. Mhin, S. Mukamel, and K. S. Kim, Size scaling of intramolecular charge transfer driven optical properties of substituted polyenes and polyynes, J. Chem. Phys. 119, 7519-7524 (2003).
     Paper
     
386.  H. M. Lee, M. Ge, B. R. Sahu, P. Tarakeshwar, and K. S. Kim, Geometrical and electronic structures of gold, silver, and gold-silver binary clusters: Origins of ductility of gold and gold-silver alloy formation, J. Phys. Chem. B 107, 9994-10005 (2003).
     Paper
     
387.  I. Bandyopadhyay, H. M. Lee, P. Tarakeshwar, C. Cui, K. S. Oh, J. Chin, and K. S. Kim, Highly stereospecific epimerization of α-amino acids: Conducted tour mechanism, J. Org. Chem. 68, 6571-6575 (2003).
     Paper
     
388.  A. D. Reddy, S. B. Suh, R. Ghaffari, N. J. Singh, D.-J. Kim, J. H. Han, and K. S. Kim, Bioinformatics analysis of SARS proteins and molecular dynamics simulated structure of an alpha-helix motif, Bull. Korean Chem. Soc. 24, 899-900 (2003).
     Paper
     
389.  S. K. Kim, N. J. Singh, S. J. Kim, H. G. Kim, J. K. Kim, J. W. Lee, K. S. Kim, and J. Yoon, New fluoroscent photoinduced electron transfer chemosensor for the recognition of H2PO4- , Org. Lett. 5, 2083-2086 (2003).
     Paper
     
390.  T. Nautiyal, S. J. Youn, and K. S. Kim, Effect of dimensionality on the electronic structure of Cu, Ag, and Au, Phys. Rev. B 68, 033407 (2003).
     Paper
     
391.  W.-T. Geng, and K. S. Kim, Linear monatomic wires stabilized by alloying: Ab initio density functional calculations, Phys. Rev. B 67, 233403 (2003).
     Paper
     
392.  H. M. Lee, S. Lee, and K. S. Kim, Structures, energetics and spectra of electron-water clusters, e(-)-(H2O)2-6 and e(-)-HOD(D2O)1-5, J. Chem. Phys. 119, 187-194 (2003).
     Paper
     
393.  S. Shim, T. Joo, S. C. Bae, K. S. Kim, and E. Kim, Ring Opening Dynamics of a Photochromic Diarylethene Derivative in Solution, J. Phys. Chem. A 107, 8106-8110 (2003).
     Paper
     
394.  S. B. Suh, B. H. Hong, P. Tarakeshwar, S. J. Youn, S. Jeong, and K. S. Kim, Electronic Structure of Silver Subnanowires in Self-Assembled Organic Nanotubes: Density Functional Calculations, Phys. Rev. B (Rapid Commun.) 67, 241402(R) (2003).
     Paper
     
395.  S. Kim, From gas phase clusters to nanomaterials: An overview of theoretical insights, Bull. Korean Chem. Soc. 24, 757-762 (2003), Proceedings volume of the "Xth Korea-Japan Symposium on Theoretical/Computational Chemistry".
     Paper
     
396.  T. K. Manojkumar, H. S. Choi, P. Tarakeshwar, and K. S. Kim, Ab initio studies of neutral and anionic p-Benzoquinone-water clusters, J. Chem. Phys. 118, 8681-8686 (2003).
     Paper
     
397.  H. M. Lee, S. B. Suh, and K. S. Kim, Water heptamer with an excess electron: Ab initio study, J. Chem. Phys. 118, 9981-9986 (2003).
     Paper
     
398.  Y. Lee, B. J. Mhin, and K. S. Kim, New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux, J. Phys. Chem. A 107, 3577-3579 (2003).
     Paper
     
399.  S. Yun, H. lhm, H. G. Kim, C.-W. Lee, B. Indrajit, K. S. Oh, Y. J. Gong, J. W. Lee, J. Yoon, H. C. Lee, and K. S. Kim, Molecular Recognition of Fluoride Anion: Benzene-Based Tripodal Imidazolium Receptor, J. Org. Chem. 68, 2467-2470 (2003).
     Paper
     
400.  S. Yun, Y. -O. Kim, D. Kim, H. G. Kim, H. lhm, J. K. Kim, C.-W. Lee, W. J. Lee, J. Yoon, K. S. Oh, J. Yoon, S.-M. Park, and K. S. Kim, Rational Design of Biologically Important Chemosensors: A Novel Receptor for Selective Recognition of Acetylcholine over Ammonium Cations, Org. Lett. 5, 471-474 (2003).
     Paper
     
401.  D. Kim, S. Hu, P. Tarakeshwar, K. S. Kim, and J. M. Lisy, Cation-π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes, J. Phys. Chem. A 107, 1228-1238 (2003).
     Paper
     
402.  K. S. Kim, S. B. Suh, J. C. Kim, B. H. Hong, E. C. Lee, S. Yun, P. Tarakeshwar, J. Y. Lee, Y. Kim, H. Ihm, H. G. Kim, J. W. Lee, J. K. Kim, H. M. Lee, D. Kim, C. Cui, S. J. Youn, H. Y. Chung, H. S. Choi, C.-W. Lee, S. J. Cho, S. Jeong, and J.-H. Cho, Assembling phenomena of calix[4]hydroquinone nanotube bundles by one-dimensional short hydrogen bonding and displaced π-π stacking, J. Am. Chem. Soc. 124, 14268-14279 (2002).
     Paper
     
403.  H. G. Kim, C.-W. Lee, S. Yun, B. H. Hong, Y.-O. Kim, D. Kim, H. Ihm, J. W. Lee, E. C. Lee, P. Tarakeshwar, S.-M. Park, and K. S. Kim, “An Electrochemically Controllable Nanomechanical Molecular System Utilizing Edge-to-face and Face-to -face Aromatic Interacions”, Org. Lett. 4, 3971-3974 (2002).
     Paper
     
404.  K. H. Kim, Y. S. Lee, D. Kim, K. S. Kim, and G.-H. Jeung, “Theoretical study of the gas phase Sc + (NO, O2) ® ScO + (N, O) reactions”, J. Phys. Chem. A 106, 9600-9605 (2002).
     Paper
     
405.  P. Tarakeshwar and K.S. Kim, “Comparison of the nature of π and conventional H-bonds : a theoretical investigation”, J. Mol. Str. 615, 227-238 (2002), Proceedings volume of the "XIV Conference-Workshop Horizons in Hydrogen Bond Research".
     Paper
     
406.  B. Reimann, K. Buchhold, H.-D. Barth, B. Brutschy, P. Tarakeshwar, and K. S. Kim, “Anisole-(H2O)n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies and vibrational spectra in both the ground and first excited states”, J. Chem. Phys. 117,8805-8822 (2002).
     Paper
     
407.  J. H. Cho, L. Kleinman, K.-J. Jin, and K. S. Kim, “Theoretical study of water adsorption on the Ge(100) surface”, Phys. Rev. B 66, 113306 (2002).
     Paper
     
408.  H. Ihm, S. Yun, H. G. Kim, J. K. Kim, and K. S. Kim, “Tripodal Nitro-Imidazolium Receptor for Anion Binding Driven by (C-H)+---X- Hydrogen Bonds”, Org. Lett. 4, 2897-2900 (2002).
     Paper
     
409.  S. Yun, D. S. Jang, G. Choi, K. S. Kim, K. Y. Choi, and H. C. Lee, “Trifluoroethanol increases the Stability of Δ5-3-Ketosteorid isomerase: 15N NMR Relaxation Studies”, J. Bio. Chem. 277, 23414-23419 (2002).
     Paper
     
410.  H. M. Lee and K. S. Kim, “Structure, electronic properties, and vibrational spectra of the water octamer with an extra electron: Ab Initio Study”, J. Chem. Phys. 117, 706-708 (2002).
     Paper
     
411.  J. M. Park , P. Tarakeshwar, K.S. Kim, and Tim Clark, “Nature of the interaction of paramagnetic atoms (A=4N, 4P, 3O, 3S) with π systems and C60: A theoretical investigation of A•••C6H6 and endohedral fullerenes A@C60”,  J. Chem. Phys. 116, 10684-10691 (2002).
     Paper
     
412.  S. Hu, J, Kim, P. Tarakeshwar, and K. S. Kim, “Insights into the Nature of SiH4-BH3 Complex: Theoretical Investigation of New Mechanistic Pathways Involving SiH3• and BH4• Radicals”, J. Phys. Chem. A 106, 6817-6822 (2002).
     Paper
     
413.  K. S. Kim, “Self-assembled organic nanotubes and self-synthesized silver subnanowire arrays in an ambient solution phase”, Curr. Appl. Phys. 2, 65-69 (2002).
     Paper
     
414.  K. S. Kim, D. Kim, J. Y. Lee, P. Tarakeshwar, and K. S. Oh, “Catalytic Mechanism of Enzymes: Preorganization, Short Strong Hydrogen Bond, and Charge Buffering”, Biochemistry 41, 5300-5306 (2002).
     Paper
     
415.  H. M. Lee, J. Kim, C.-J. Kim, and K.S. Kim, Ab initio study of the isomerization of retinal chromophore and its derivatives, J. Chem. Phys. 116, 6549-6559 (2002).
     Paper
     
416.  H. M. Lee and K.S. Kim, "Ab Initio Study of Superoxide Anion-Water Clusters O2-(H2O)n=1-5", Mol. Phys. 100, 875-879 (2002).
     Paper
     
417.  H. S. Choi, D. Kim, P. Tarakeshwar, S.B. Suh, and K.S. Kim, "A New Type of Ionophore Family utilizing the Cation-Olefinic pi Interaction: Theoretical Study of [n] Beltenes", J. Org. Chem. 67, 1848-1851 (2002).
     Paper
     
418.  H. M. Lee, D. Kim, and K.S. Kim, "Structures, spectra, and electronic properties of halide-water pentamers and hexamer, X-(H2O)5,6 (X=F, Cl, Br, I): Ab initio study", J. Chem. Phys. 116, 5509-5520 (2002)
     Paper
     
419.  J. H. Cho, D.-W. Oh, K.S. Kim, and L. Kleinman, "Adsorption structure of 1,4-cyclohexadiene on Si(001)", J. Chem. Phys. 116, 3800-3804 (2002).
     Paper
     
420.  S. J. Youn, B.R. Sahu, and K.S. Kim, "Large orbital magnetic moment and coulomb correlation effects in FeBr2", Phys. Rev. B. 65, 052415 (2002).
     Paper
     
421.  S. B. Suh, C. Cui, H.S. Son, J.S. U, Y. Won, and K.S. Kim, "Novel amphi-ionophore in aqueous solution: cyclohexaalaryl", J. Phys. Chem. B 106, 2061-2064 (2002).
     Paper
     
422.  J. Y. Lee, K. S. Kim, B. J. Mhin, "Intramolecular charge transfer of pi-conjugated push--pull systems in terms of polarizability and electronegativity", J. Chem. Phys. 115, 9484-9489 (2001).
     Paper
     
423.  B.H. Hong , S.C. Bae, C.-W. Lee, S. Jeong, and K.S. Kim, Ultrathin Single-crystalline Silver Nanowire Arrays Formed in an Ambient Solution Phase, Science 294, 348-351 (2001); published online September 6, 2001 (10.1126/science.1062126).  Highlighted in C&EN.
     Paper
     
424.  J.-H. Cho, D.-H. Oh, K.S. Kim, L. Kleinman, "Weakly correlated one-dimensional indium chains on Si(111)", Phys. Rev. B. 64 235302 (2001).
     Paper
     
425.  C.Riehn, B. Reimann, K. Buchhold, H.-D. Barth, S. Vaupel, B. Brutschy, P.Tarakeshwar, and K. S. Kim, "On the microscopic interaction of p-chlorofluorobenzene with water", J. Chem. Phys. 115, 10045-10047 (2001).
     Paper
     
426.  B. H. Hong, J. Y. Lee, C.-W. Lee, J. C. Kim, S. C. Bae, and K. S. Kim, “Self-Assembled Arrays of Organic Nanotubes with Infinitely Long One-Dimensional H-Bond chains”, J. Am. Chem. Soc. 123(43), 10748-10749 (2001).  Highlighted in C&EN.
     Paper
     
427.  K.S. Oh, J. Yoon, K.S. Kim, "Structural Stabilities and Self-Assembly of Cucurbit[n]uril (n=4-7) and Decamethylcucurbit[n]uril(n=4-6):A Theoretical Study", J. Phys. Chem. B 105, 9726-9731 (2001).
     Paper
     
428.  P. Tarakeshwar and K.S. Kim, E. Kraka and D. Cremer, "Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions", J. Chem. Phys. 115, 6018-6029 (2001).
     Paper
     
429.  S.J. Chung, S. Chung, H.S. Lee, E.-J. Kim, K.S. Oh, H.S. Choi, K.S. Kim, Y.J. Kim, J.H. Hahn, and D.H. Kim, "Mechanistic Insight into the Inactivation of Carboxypeptidase A by Benzyl-2-oxo-1,3-oxazolidine-4-acetic Acid, a Novel Type of Irreversible Inhibitor for Carboxypeptidase A with No Stereospecificity”, J. Org. Chem. 66, 6462-6471 (2001).
     Paper
     
430.  I. Park, K. Cho, S. Lee, K.S. Kim and J.D. Joannopoulos, “Ab initio atomistic dynamical study of an excess electron in water”, Computational Materials Science. 21, 291-300(2001).
     Paper
     
431.  H.M. Lee, S.B. Suh, and K.S. Kim, "Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study", J. Chem. Phys. 114, 10749-10756 (2001). Error: 115, 7331 (2001).
     Paper
     
432.  J.-H. Cho, L. Kleinman, C.T. Chan, K.S. Kim, "First-principles study of the adsorption of C2H2 and C2H4 on Si(100)", Phys. Rev. B 63, 073306 (2001).
     Paper
     
433.  J.-H. Cho and K.S. Kim, C.T. Chan, Z. Zhang, "Oscillatory energetics of flat Ag films on MgO(001)", Phys. Rev. B 63, 113408 (2001).
     Paper
     
434.  Zhao H. K.S. Kim, "Model calculation of the band energy gap for poly(p-phenylenevinylene),  J. Phys.-Cond. Mat.13, 579-593 (2001).
     Paper
     
435.  P. Tarakeshwar, H. S. Choi, and K. S. Kim, "Olefinic vs. aromatic pi-H interaction: A theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene", J. Am. Chem. Soc. 123, 3323-3331 (2001).
     Paper
     
436.  H.M. Lee and K.S. Kim, "Structures and spectra of iodide-water clusters I-(H2O)n=1-6: An ab initio study", J. Chem. Phys. 114, 4461-4471 (2001).
     Paper
     
437.  P. Tarakeshwar, H.S. Choi, and K.S Kim, S. Djafari, K. Buchhold, B. Reimann, H.-D. Barth and B. Brutschy, "Ab initio studies of pi-water tetramer complexes. Evolution of optimal structures, binding energies and vibrational spectra of pi-(H2O)n(n=1-4) complexes",  J. Chem. Phys.114, 4016-4024 (2001).
     Paper
     
438.  H.S. Son, B.H. Hong, C.-W. Lee, S. Yun, K.S. Kim, "A New Type of Helix Pattern in Poly-Alanine Peptide", J. Am. Chem. Soc. 123, 514-515 (2001).  Highlighted in C&EN.
     Paper
     
439.  P. Tarakeshwar, K.S. Kim, B. Brutschy, " to  conformational transition: Interactions of the water trimer with p-systems", J. Chem. Phys. 114, 1295-1305 (2001).
     Paper
     
440.  H. S. Choi and K.S. Kim, "Theoretical Study of Microscopic Molecular Structure of Helicenebisquinone Aggregates", J. Phys. Chem. B. 104, 11006-11009 ( 2000).
     Paper
     
441.  C. Riehn, A. Degen, A.Weichert, M.Bolte, E.Egert, B.Brutschy, P.Tarakeshwar and K.S.Kim, "The molecular structure of para-cyclohexylaniline. Comparison of results obtained by X-ray diffraction with gas phase laser experiments and ab initio calculations", J. Phys. Chem. A 104, 11593-11600 (2000).
     Paper
     
442.  K. S. Oh, S.-S. Cha, D.-H. Kim, H.-S. Cho, N.-C. Ha, G. Choi, J. Y. Lee, P. Tarakeshwar, H. S. Son, K. Y. Choi, B.-H. Oh, and K. S. Kim, "Role of Catalytic Residues in Enzymatic Mechanisms of Homologous Ketosteroid Isomerases", Biochemistry 39, 13891-13896 (2000).
     Paper
     
443.  K. S. Kim, P. Tarakeshwar, J. Y. Lee, "Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra and Origin of Interaction Energies", Chem. Rev. 100, 4145-4185 (2000).
     Paper
     
444.  C.-W. Lee, E.J. Jung, S.J. Lee, K.H. Ahn, K.S. Kim, "Synthesis of Unsymmetrical Chiral Triaza-18-crown-6 and Diaza-12-crown-4 with a Pendant Group", J. Org. Chem 65, 7225-7227 (2000).
     Paper
     
445.  J.Y. Lee, J. Kim, H.M. Lee, P. Tarakeshwar, and K.S. Kim, "Structures, vibrational frequencies, and IR spectra of the hexa-hydrated benzene clusters", J. Chem. Phys. 113, 6160-6168 (2000).
     Paper
     
446.  J. Kim, H.M. Lee, S.B. Suh, D. Majumdar, and K.S. Kim, "Comparative ab initio study of the structures, energetics and spectra of X-(H2O)n=1-4[X=F, Cl, Br, I] clusters", J. Chem. Phys. 113, 5259-5272 (2000).
     Paper
     
447.  S.B. Suh, H.M. Lee, J. Kim, J.Y. Lee, and K.S. Kim, "Vibrational spectra and electron detachment energy of the anionic water hexamer", J. Chem. Phys. 113, 5273-5277 (2000).
     Paper
     
448.  K. S. Oh, C.-W. Lee, H.S. Choi, S.J. Lee, K.S. Kim, "Origin of the High Affinity and Selectivity of Novel Receptors for NH4+ over K+: Charged Hydrogen Bonds vs. Cation-pi Interaction", Org. Lett. 2, 2679-2681(2000).
     Paper
     
449.  J.-H. Cho, J.M. Park, and K.S. Kim, "Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface", Phys. Rev. B. 62, 9981-9984 (2000).
     Paper
     
450.  D.-H. Oh, J.M. Park, K.S. Kim, "Structures and electronic properties of small carbon nanotube tori", Phys. Rev. B. 62, 1600-1603 (2000).
     Paper
     
451.  H.M. Lee, S.B. Suh, and K.S. Kim, "Structure of the Water Hexamer Anion", Bull. Korean. Chem. Soc. 21, 555-556 (2000).
     Paper
     
452.  C.-W. Lee, K. S. Oh, K. S. Kim, and K. H. Ahn, "Suppressed β-Hydride Elimination in Palladium-Catalyzed Cascade Cyclization-Coupling Reactions: An Efficient Synthesis of 3-Arylmethylpyrrolidines", Org. Lett. 2, 1213-1216 (2000).
     Paper
     
453.  J.-H. Cho and K. S.Kim, "Hydrogen-bonded array of NH2 on the Si(100) surface", Phys. Rev. B. 62, 1607-1610 (2000).
     Paper
     
454.  K. S. Kim, K. S. Oh, and J. Y. Lee, "Catalytic role of enzymes: Short strong H-bond induced partial proton shuttles and charge redistributions", Proc. Natl. Acad. Sci. USA 97, 6373-6378 (2000).
     Paper
     
455.  H. M. Lee, S. B. Suh, J. Y. Lee, P. Tarakeshwar, and K. S. Kim, "Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer", J. Chem. Phys. 112, 9759-9772 (2000). Error: 114, 3343 (2001),
     Paper
     
456.  J. Yoon, K. S. Kim, and K. K. Baeck, "Ab initio study of the low-lying electronic states of Ag3- Ag3, and Ag3+: A coupled-cluster approach", J. Chem. Phys. 112, 9335-9342 (2000).
     Paper
     
457.  B. J. Mhin and W. Y. Chang, J. Y. Lee, K.S. Kim, "Ab initio study of peroxyacetic nitric anhydride and peroxyacetryl radical: Characteristic infrared band of peroxyacetyl radical", J. Phys. Chem. A. 104,  2613-2617 (2000).
     Paper
     
458.  K. S. Kim, J. M. Park, J. Kim, S. B. Suh, and P. Tarakeshwar, K. H. Lee, S. S. Park, "Dimer to Monomer Phase Transition in Alkali-metal Fullerides: Magnetic Susceptibility Changes", Phys. Rev. Lett. 84, 2425-2428 (2000).
     Paper
     
459.  J.-H. Cho, K.S. Kim, S. H. Lee, M. H. Kang, and Z. Y. Zhang, "Origin of contrasting surface core-level shifts at the Be(1010) at the MgO(100) surfaces", Phys. Rev. B. 61, 9975-9978 (2000).
     Paper
     
460.  J.-H. Cho, K.S. Kim, S.-H. Lee, M.-H. Kang, "Dissociative adsorption of water on the Si(001) surface: A first-principles study", Phys. Rev. B. 61, 4503-4506 (2000).
     Paper
     
461.  A. V. Plyukhin and K. S. Kim, "Discrete velocity random motion in an external field", Phys. Rev. E. 61, 3207-3211 (2000).
     Paper
     
462.  K. Buchhold, B. Reimann, S. Djafari, H.-D. Barth, and B. Bruthschy, P. Tarakeshwar and K. S. Kim, "Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation", J. Chem. Phys. 112, 1844-1858 (2000).
     Paper
     
463.  P. Tarakeshwar, K. S. Kim, B. Brutschy, "Interaction of the water dimer with pi-systems: A theoretical investigation of structures, energies, and vibrational frequencies", J. Chem. Phys. 112, 1769-1781 (2000).
     Paper
     
464.  C. Riehn, K. Buchhold, B. Reimann, S. Djafari, H.-D. Brath, and B. Brutschy, P. Tarakeshwar and K. S. Kim, "van der Waals isomers and ionic reactivity of the cluster system para-chlorofluorobenzene/methanol", J. Chem. Phys. 112, 1170-1177 (2000).
     Paper
     
465.  D. Majumdar, G.-S. Kim, J. Kim, K. S. Oh, J. Y. Lee, and K. S. Kim, W.Y. Choi, S.-H. Lee, and M.-H. Kang, B. J. Mhin, "Ab initio investigations on the HOSO2+O2->SO3+HO2 reaction", J. Chem. Phys. 112, 723-730 (2000).
     Paper
     
466.  J. Y. Lee, S. B. Suh, and K. S. Kim, "Polyenes vs polyyens: Efficient pi-frame for nonlinear optical pathways", J. Chem. Phys. 112, 344-348 (2000).
     Paper
     
467.  D. Majumdar, J. Kim, and K. S. Kim, "Charge transfer to solvent(CTTS) energies of small X-(H2O)n=1-4 (X=F, CI, Br, I) clusters: Ab initio study, J. Chem. Phys. 112, 101-105 (2000).
     Paper
     
468.  P. Tarakeshwar and K.S. Kim, "A Theoretical Investigation of Benzene-AlX3 and Ethene-AlX3 (X = H, F, Cl) Interactions", J. Phys. Chem. A. 103, 9116-9124 (1999); Correction 103, 11486 (1999).
     Paper
     
469.  H.-S. Cho, N.-C. Ha, G. Choi, H.-J. Kim, D. Lee, K.S . Oh, K.S. Kim, W. Lee, K.Y. Choi, B.-H. Oh, "Crystal Structure of 5-3-Ketosteroid Isomerase from Pseudomonas testosteroni in Complex with Equilenin Settles the Correct Hydrogen Bonding Scheme for Transition State Stabilization", J. Biol. Chem. 274(46), 32863-32868 (1999. 11. 12).
     Paper
     
470.  J. Kim and K. S. Kim, "Water dimer to pentamer with an excess electron: Ab initio study", J. Chem. Phys. 111(22), 10077-10087 (1999. 12. 8).
     Paper
     
471.  D. Majumdar, H. M. Lee, J. Kim, and K. S. Kim, "Photoswitch and nonlinear optical switch:  Theoretical studies on 1,2-bis-(3-thienyl) - ethene derivatives", J.Chem.Phys.111(13), 5866-5872 (1999. 10. 1).
     Paper
     
472.  P. Tarakeshwar, H. S. Choi, S. J. Lee, J. Y. Lee, K. S. Kim, T.-K. Ha, J. H. Jang, J. G.Lee, and H. Lee,  "A theoretical investigation of the nature of the pi-H interaction in Ethene -H2O, Benzene-H2O, and Benzene-(H2O)2 ", J. Chem. Phys.111, 5838-5850 (1999).
     Paper
     
473.  H. S. Choi, K.S. Kim, "Structures, Magnetic Properties, and Aromaticity of Cyclacenes", Angew. Chem. Int. Ed. 38(15) 2256-2258 (1999); Angew. Chem. 111, 2400-2402 (1999).
     Paper
     
474.  H.M. Lee, J. Kim, S. Lee, B.J. Mhin, and K.S. Kim, "Aqua-potassium (I) complexes: Ab initio study", J. Chem. Phys. 111, 3995-4004 (1999).
     Paper
     
475.  B. H. Hong, J. Y. Lee, S. J. Cho, S. Yun, and K. S. Kim,  "Theoretical Study of the Conformations and Strain Energies of [n,n]metaparacyclophanes: Indication of Stable Edge-to-face and Displaced Face-to-face Conformers for n=4", J. Org. Chem. 64, 5661-5665 (1999).
     Paper
     
476.  P. Tarakeshwar, K.S. Kim, and B. Brutschy, "Fluorobenzene...water and difluorobenzene...water systems: An ab initio investigation", J. Chem. Phys. 110, 8501-8512 (1999).
     Paper
     
477.  J. Baik, J. Kim, D. Majumdar, and K.S. Kim, "Structures, energetics, and spectra of fluoride-water clusters F-H2O)n, n=1-6: Ab initio study", J. Chem. Phys. 110, 9116-9127 (1999).
     Paper
     
478.  J. Kim, D. Majumdar, H.M. Lee, and K.S. Kim, "Structures and energetics of the water heptamer: Comparison with the water hexamer and octamer", J. Chem. Phys. 110, 9128-9134 (1999).
     Paper
     
479.  H. S. Park, K. S. Oh, K. S. Kim, T. Chang, D. R. Spiegel, "Change of Internal Hydrogen Bonding of Methyl Red upon Photoisomerization Monitored by Forced Rayleigh Scattering", J. Phys. Chem. B 103, 2355-2360 (1999).
     Paper
     
480.  C. Cui and K.S. Kim, "Cation Affinities of Cyclohexadepsipeptide: Ab Initio Study", J. Phys. Chem. A 103, 2751-2755 (1999).
     Paper
     
481.  J. Kim, J.Y. Lee, K.S. Oh, J.M. Park, S. Lee, and K.S. Kim, "Quantum-mechanical probabilistic structure of the water dimer with an excess electron", Phys. Rev. A. 59, R930-933(1999).
     Paper
     
482.  P. Tarakeshwar, S.J. Lee, J.Y. Lee, and K. S. Kim, "An ab initio study of benzene-BX3 (X=H,F,Cl) Interactions", J. Phys. Chem. B 103, 184-191 (1999).
     Paper
     
483.  J. Kim, K. S. Kim, "Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies", J. Chem. Phys. 109, 5886-5895 (1998).
     Paper
     
484.  H.S. Choi,S.B. Suh, S.J. Cho, and K.S. Kim, "Ionophores and receptors using cation-π interactions: Collarenes", Proc. Natl. Acad. Sci. USA 95, 12094-12099 (1998).
     Paper
     
485.  P. Tarakeshwar, S.J. Lee, J.Y. Lee, and K. S. Kim, "Benzene-hydrogen halide interactions: Theoretical studies of binding energies, vibrational frequencies, and equilibrium structures", J. Chem. Phys. 108, 7217-7223 (1998).
     Paper
     
486.  P. Tarakeshwar, J.Y. Lee, and K.S. Kim, "Role of Lewis Acid(AlCl3)-Aromatic Ring Interactions in Friedel-Craft's Reaction: An ab Initio Study", J. Phys. Chem. A.102, 2253-2255 (1998).
     Paper
     
487.  C. Cui, S.J. Cho, K.S. Kim, "Cation Affinities of [16]Starand Model- Comparison with 12-Crown-4: Crucial Role of Dipolar Moiety Orientations", J. Phys. Chem. A. 102, 1119-1123 (1998).
     Paper
     
488.  K.S. Kim, C. Cui, S.J. Cho, "Novel Amphi-ionophores", J. Phys. Chem. B. 102, 461-463 (1998).
     Paper
     
489.  C. Cui, S.J. Cho, K.S. Kim, C. Baehr, and J.C. Jung, "Rotational conformational energetics of stiff aromatic polyimides: effects of exchange repulsions, dipole-moiety interactions, and pi-conjugations", J. Chem. Phys. 107, 10201-10206 (1997).
     Paper
     
490.  T. Ren, Y. H. Yin, K.S. Kim, and D.H. Kim, "Aromatic-Aromatic Ring Interaction Revisited with Model Compounds of Wilcox", J. Biomol. Struct. Dynamics 15, 401-405 (1997).
     Paper
     
491.  S. Lee, J. Kim, S.J. Lee, and K.S. Kim, "Novel Structures for the Excess Electron state of the Water Hexamer and the Interaction Forces Governing the Structures", Phys. Rev. Lett. 79, 2038-2041 (1997).
     Paper
     
492.  K.S. Kim, S. Lee, J. Kim, and J.Y. Lee, "Molecular Cluster Bowl to Enclose a Single Electron", J. Am. Chem. Soc. Comm. 119, 9329-9330 (1997).
     Paper
     
493.  J.Y. Lee and K.S. Kim, "Relationship between spectral intensities and nonlinear optical properties", J. Chem. Phys. 107, 6515-6520 (1997).
     Paper
     
494.  J.Y. Lee, B.J. Mhin, and K.S. Kim, "Roles of central and terminal carbon atoms in infrared and Raman intensities of polyenes: Analysis of atomic polar and polarizability tensors derivatives", J. Chem. Phys. 107, 4881-4885 (1997).
     Paper
     
495.  J.Y. Lee, S.J. Lee, and K.S. Kim, "Raman intensities of C=C stretching vibrational frequencies of polyenes: Nodal mode analysis", J. Chem. Phys. 107, 4112-4117 (1997).
     Paper
     
496.  J. Kim, J.M. Park, K.S. Oh, J.Y. Lee, S. Lee, and K. S. Kim, "Structure and vertical electron- detachment energy, and O-H stretching frequencies of e+(H2O)12", J. Chem. Phys. 106, 10207-10214 (1997).
     Paper
     
497.  S.J. Cho, C. Cui, J.Y. Lee, J.K. Park, S.B. Suh, J. Park, B.H. Kim, and K.S. Kim, "N-Protonation vs. O-protonation in Strained Amides: Ab initio Study", J. Org. Chem. 62, 4068-4071 (1997).
     Paper
     
498.  K.S. Kim, S.J. Cho, K.S. Oh, J.S. Son, J. Kim, J.Y. Lee, S. Lee, S.J. Lee, Y.-T.Chang, S.-K. Chung, T.K. Ha, B.S. Lee, and I. Lee, "Theoretical Studies of Regioselectivity of Myo-Inositol Derivatives: Importance of Solvent Dielectric Constants", J. Phys. Chem. A 101, 3776-3783 (1997).
     Paper
     
499.  K.S. Kim, J.Y. Lee, H.S. Choi, J. Kim, and J.H. Jang, "Quantum mechanical probabilistic structure of the benzene-water complex", Chem. Phys. Lett. 265, 497-502 (1997).
     Paper
     
500.  S. Lee, J. Kim, J.K. Park , and K.S. Kim,  "Ab Initio Study of the Structures, Energetics and Spectra of Aqua-Zinc(II)", J. Phys. Chem. 100, 14329-14338 (1996).
     Paper
     
501.  S.J. Lee, S.J. Cho, K.S. Oh, C. Cui, Y. Ryu, Y.-T. Chang, K.S. Kim, and S.-K. Chung, "Ab Initio Conformational Study of 1,2:4,5-Di-o-isopropylidene-myo-Inositol", J. Phys. Chem. 100, 10111-10115 (1996).
     Paper
     
502.  S. Lee, S.J. Lee, J.Y. Lee, J. Kim, K.S. Kim, I. Park, K. Cho, and J.D. Joannopoulos, "Ab Initio Study of Water Hexamer Anions", Chem. Phys. Lett. 254, 128-134 (1996).
     Paper
     
503.  K.S. Kim, I. Park, S. Lee, K. Cho, J.Y. Lee, J. Kim, and J.D. Joannopoulos, "The Nature of a Wet Electron", Phys. Rev. Lett. 76, 956-959 (1996).
     Paper
     
504.  S.J. Cho, H. Hwang, J.M. Park , K.S. Oh, K.S. Kim, "Starands vs. Ketonands: Ab Initio Study", J. Am. Chem. Soc. 118, 485-486 (1996).
     Paper
     
505.  J.K. Park , S.J. Cho, S. Lee, K. S. Kim, and D.H. Kim, "Conformational Energies of Substrates and Inhibitors for Carboxypeptidase A: Stereoelectronic Effect", J. Biomol. Struct. Dynamics 12, 1033-1040 (1995).
     Paper
     
506.  J.Y. Lee, O. Hahn, S.J. Lee, H. S. Choi, B.J. Mhin, M.S. Lee, and K.S. Kim, "Vibrational Spectra of all-trans-1,3,5,7-Octatetraene", J. Phys. Chem. 99, 2262-2266 (1995).
     Paper
     
507.  J.Y. Lee, O. Hahn, S.J. Lee, H. S. Choi, H. Shim, B.J. Mhin, and K.S. Kim, "Ab Initio Study of s-trans-1,3-Butadiene using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies", J. Phys. Chem. 99, 1913-1918 (1995).
     Paper
     
508.  J.Y. Lee, S.J. Lee, H. S. Choi, S.J. Cho, K.S. Kim, and T.K. Ha, "Ab Initio Study of the Complexation of Benzene with Ammonium Cations", Chem. Phys. Lett. 232, 67-71 (1995).
     Paper
     
509.  J. Kim, S. Lee, S.J. Cho, B.J. Mhin, and K.S. Kim, "Structures, Energetics, and Spectra of aqua-sodium(I): Thermodynamic Effects and Nonaddtive Interactions", J. Chem. Phys. 102, 839-849 (1995).
     Paper
     
510.  J. Kim, J.Y. Lee, S. Lee, B.J. Mhin, and K.S. Kim, "Harmonic Vibrational Frequencies of the Water Monomer and Dimer: Comparison of Various Levels of Ab Initio Theory", J. Chem. Phys. 102, 310-317 (1995).
     Paper
     
511.  D.H. Kim, K.S. Kim, and J.K. Park, "A Three-Dimensional Active Site Model of Carboxypeptidase A", Bull. Korean Chem. Soc. 15, 805-807 (1994).
     Paper
     
512.  S. Lee, S.J. Cho, J.K. Park , H.-S. Kim, and K.S. Kim, "Comparable Structural Stabilities of Penta- and Hexa-coordinate Zn(II) in a Simple Model System of the Active Site of Carboxypeptidase A", Bull. Korean Chem. Soc. 15, 774-776 (1994).
     Paper
     
513.  K.S. Kim, J.Y. Lee, S.J. Lee, T.-K. Ha, and D.H. Kim, "On Binding Forces between Aromatic Ring and Quaternary Ammonium Compound", J. Am. Chem. Soc. 116, 7399-7400 (1994).
     Paper
     
514.  J. Kim, B.J. Mhin, S.J. Lee, and K.S. Kim, "Entropy-driven Structures of the Water Octamer", Chem. Phys. Lett. 219, 243-246 (1994).
     Paper
     
515.  B.J. Mhin, J. Kim, S. Lee, J.Y. Lee, and K.S. Kim, "What is the Global Minimum Energy Structure of the Water Hexamer? Importance of Nonadditive interactions", J. Chem. Phys. 100, 4484-4486 (1994).
     Paper
     
516.  S.J. Lee, B.J. Mhin, S.J. Cho, J.Y. Lee, and K.S. Kim, "Ab Initio Studies of the Conformations of Methylamine and Ethylenediamine: Interaction Forces Affecting the Structural Stability", J. Phys. Chem. 98, 1129-1134 (1994).
     Paper
     
517.  K.S. Kim, S. Lee, B.J. Mhin, S.J. Cho, and J. Kim, "Structures and Energetics of Zn(NH3)n2+ (n=4-6): Coordination Number of Zn2+ by Ammine", Chem. Phys. Lett. 216, 309-312 (1993).
     Paper
     
518.  B.J. Mhin, J. Kim, and K.S. Kim, "Entropy-driven Structures of the Hexa-Aqua-Sodium(I)", Chem. Phy. Lett. 216, 305-308 (1993).
     Paper
     
519.  B.J. Mhin, S.J. Lee, and K.S. Kim, "Water Cluster Distribution with respect to Pressure and Temperature in the Gas Phase", Phys. Rev. A 48, 3764-3770 (1993).
     Paper
     
520.  K.S. Kim, B.H. Kim, W.M. Park, S.J. Cho, and B.J. Mhin, "Origin of Diastereoselectivity in the Nitrile Oxide Cycloadditions with Oppolzer's Chiral Sultams: Coulombic Interaction as the Key Role in Diastereofacial Differentiation", J. Am. Chem. Soc. 115, 7472-7477 (1993).
     Paper
     
521.  K.S. Kim, "Macromolecular Modeling and NMR Distance Geometry Refinement", Bull. Korean Chem. Soc. 14, 18-20 (1993).
     Paper
     
522.  U-S. Choi and K.S. Kim, "Theoretical Study of the Nonlinear Optical Properties of Nonsubstituted-, Methylfluoro-, and Amino-nitro-Polyenes", Bull. Korean Chem. Soc. 14, 14-16 (1993).
     Paper
     
523.  S. Kim, C.W. Yoon, B.J. Mhin, H.S. Kim, and K.S. Kim, "Photorealistic Image Generation of Molecular Structure on PC Screen Using the Ray-tracing Technique", J. Mol. Graphics, 10, 218-221 (1992).
     Paper
     
524.  K.S. Kim, B.J. Mhin, U-S. Choi, and K. Lee, "Ab Initio Studies of the Water Dimer Using Large Basis Sets: The Structure and Thermodynamic Energies", J. Chem. Phys. 97, 6649-6662 (1992).
     Paper
     
525.  Y. Xie, H.F. Schaefer, J.W. Jang, B.J. Mhin, H.S. Kim, C.W. Yoon, and K.S. Kim, "Sulfur Clusters: Structure, Infrared, and Raman Spectra of Cyclo-S6 and Comparison with the Hypothetical Cyclo-O6 Molecule", Mol. Phys. 76, 537-546 (1992).
     Paper
     
526.  B.J. Mhin, S. Lee, S.J. Cho, K. Lee, and K.S. Kim, "Zn(H2O)6(II) is very Stable among Aqua-Zn(II) Ions", Chem. Phys. Lett. 197, 77-80 (1992).
     Paper
     
527.  H.S. Kim, B.J. Mhin, C.W. Yoon, C.X. Wang, and K.S. Kim, "A Theoretical Study of a Z-DNA Crystal : Structure of Counterions, Water, and DNA Molecules", Bull. Korean Chem. Soc. 12, 214-220 (1991).
     Paper
     
528.  B.-J. Mhin, H.S. Kim, H.S. Kim, J.W. Yoon, and K.S. Kim, "Ab Initio Studies of the Water Hexamer: Near Degenerate Structures", Chem. Phys. Lett. 176, 41-45 (1991).
     Paper
     
529.  C. Liang, Y. Xie, H.F. Schaefer, K.S. Kim, and H.S. Kim, "The Vibrational Spectra of Butatriene (C4H4) and Pentatetraene (C5H4): Is Pentatetraene Bent?", J. Am. Chem. Soc. 113, 2452-2459 (1991).
     Paper
     
530.  K.S. Kim, H.S. Kim, J.H. Jang, H.S. Kim, B.-J. Mhin, Y.Xie, and H.F.Schaefer,  "Hydrogen Bonding Between the Water Molecule and the Hydroxyl Radical (H2O.OH): The 2A" and 2A' Minima", J. Chem. Phys. 94, 2057-2062 (1991).
     Paper
     
531.  K.S. Kim, J.H. Jang, S. Kim, B.-J. Mhin, and H.F. Schaefer, "Potential New High Energy Density Materials: Cyclooctaoxygen O8, Including Comparisons with the Well-known Cyclo-S8 Molecule", J. Chem. Phys. 92, 1887-1892 (1990).
     Paper
     
532.  K.S. Kim, H.S. Kim, S. Kim, J.H. Jang, and H.F. Schaefer, "Cyclododecaoxygen, O12: Comparison with the Experimentally Characterized S12 Molecule", J. Am. Chem. Soc. 111, 7746-7749 (1989).
     Paper
     
533.  K.S. Kim, "On Effective Methods to Treat Solvent Effects in Macromolecular Mechanics and Simulations", Chem. Phys. Lett. 159, 261-267 (1989).
     Paper
     
534.  K.S. Kim and E. Clementi, "Hydration Structures and Energetics of Phospholipid", J. Comput. Chem. 8, 57-66 (1987).
     Paper
     
535.  K.S. Kim, D.P. Vercauteren, M. Welti, S.L. Fornili, and E. Clementi, "Interactions of Na+ Ion with the Solvated Gramicidin A Transmembrane Channel", Croat. Chem. Acta, 59, 369-381 (1986).
     Paper
     
536.  K.S. Kim, M. Dupuis, G.C. Lie, and E. Clementi, "Revisiting small clusters of water molecules", Chem. Phys. Lett. 131, 451-456 (1986).
     Paper
     
537.  K.S. Kim and E. Clementi, "Hydration Analysis of the Intercalated Complex of Deoxydinucleoside Phosphate and Proflavine: Computer Simulations", J. Phys. Chem. 89, 3655-3663 (1985).
     Paper
     
538.  K.S. Kim, H.L. Nguyen, P.K. Swaminathan, and E. Clementi, "Na+ and K+ Ion Transport in a Solvated Gramicidin A Transmembrane Channel: Molecular Dynamics Studies Using Parallel Processors", J. Phys. Chem. 89, 2870-2876 (1985).
     Paper
     
539.  K.S. Kim, "Microscopic Effect of an Applied Voltage on the Solvated Gramicidin A Transmembrane Channel in the Presence of Na+ and K+ Cations", J. Comput. Chem. 6, 256-263 (1985).
     Paper
     
540.  K.S. Kim and E. Clementi, "Energetics and Hydration Structures of a Solvated Gramicidin A Transmembrane Channel for K+ and Na+ Cations", J. Am. Chem. Soc. 107, 5504-5513 (1985).
     Paper
     
541.  K.S. Kim and E. Clementi, "Energetics and Pattern Analysis of Crystals of Proflavine Deoxydinucleoside Phosphate Complex", J. Am. Chem. Soc. 107, 227-234 (1985).
     Paper
     
542.  K.S. Kim, D.P. Vercauteren, M. Welti, S. Chin, and E. Clementi, "Interactions of K+ Ion with the Solvated Gramicidin A Transmembrane Channel", Biophys. J. 47, 327-335 (1985).
     Paper
     
543.  M.R. Hoffmann, W.D. Laidig, K.S. Kim, D.J. Fox, and H.F. Schaefer, "Electronic Symmetry Breaking in Polyatomic Molecules. Multi Configuration Self-consistent Field Study of the Cyclopropenyl Radical C3H3", J. Chem. Phys. 80, 338-343 (1984).
     Paper
     
544.  K.S. Kim, G. Corongiu, and E. Clementi, "Networks of Water Molecules in a Proflavine Deoxydinucleoside Phosphate Complex", J. Biomol. Struct. Dynamics 1, 263-285 (1983).
     Paper
     
545.  K.S. Kim, H.F. Schaefer, L. Radom, J.A. Pople, and J.S. Binkley, "Vibrational Frequencies of the HCCN Molecule. A Near Degeneracy Between Bent Cyanocarbene and Linear Allene-Related Geometries", J. Am. Chem. Soc. 105, 4148-4154 (1983).
     Paper
     
546.  K.S. Kim, S.P. So, and H.F. Schaefer, "Structure and Energetics of Realistic Carbynes: Carbohydroxycarbyne, (HOCOC:.)", J. Am. Chem. Soc. 104, 1457-1461 (1982).
     Paper
     
547.  Y. Osamura, J.D. Goddard, H.F. Schaefer, and K.S. Kim, "Near Degenerate Rearrangement between the Radical Cations of Formaldehyde and Hydroxymethylene", J. Chem. Phys. 74, 617-621 (1981).
     Paper
     
548.  K.S. Kim and H.F. Schaefer, "Geometrical Isomerism in Triplet Carbenes: Carbohydroxycarbene", J. Am. Chem. Soc. 102, 5389-5390 (1980).
     Paper
     

3. Books/Monographs:        Go to top

1. C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (editors), "Theory and Applications of Computational Chemistry: The First 40 Years", Elsevier) 2005 (pp. 1-1308).

(Book-Chapters)

2.  K. C. Kemp, Y. Cho, V. Chandra, K. S. Kim, Noncovalenet functionalization of graphene, in "Functionalisation of graphene", edited by V. Georgakilas, Wiley, 2013 (in press).
3.  Y. Cho, S. K. Min, J. Y. Lee, W. Y. Kim, Kwang S. Kim, Computer Aided Nanomaterials Design-Selfassembly, Nanooptics, Molecular electronics/spintronics, and Fast DNA sequencing, in "Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends", edited by J. Leszczynski, M. K. Shukla, and H. de Rode, Springer, 2012, pp. 319-346.
4.  W. Y. Kim and K. S. Kim, Molecular spintronics, in "Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology", edited by J. R. Reimers, John Wiley & Sons, Inc. Hoboken, NJ, 2011, pp. 589-614.
5.  M. Kołaski, A. Kumar, H. M. Lee, and K. S. Kim, Charge transfer in excited states: Ab initio molecular dynamics simulations, in "Hydrogen Bonding in Excited States". Edited by K.-L. Han and G.-J. Zhao, John Wiley & Sons, 2010, pp. 627-640.
6.  H. M. Lee, N. J. Singh, and K. S. Kim. Weak to strong hydrogen bonds, in "Hydrogen Bonding-New Insights", edited by S. J. Grabowski. Springer, Dontrecht, Netherlands, 2006, pp 149-192.
7.  K. S. Kim, P. Tarakeshwar, and H. M. Lee, Clusters to functional Molecules, Nanomaterials, and Molecular Devices: Theoretical Exploration, in "Theory and Applications of Computational Chemistry: The First 40 Years", Edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Elsevier, 2005, pp. 963-993.
8.  C. E. Dykstra, G. Frenking, K. S. Kim, P. and G. E. Scuseria, "Computing technologies, theories, and algorithms. The making of 40 years and more of theoretical and computational chemistry", in "Theory and Applications of Computational Chemistry: The First 40 Years", Edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Elsevier, 2005, pp. 1-7.
9.  K. S. Kim, P. Tarakeshwar, and H. M. Lee, De novo theoretical design of functional nanomaterials and molecular devices, In "Dekker Encyclopedia of Nanoscience and Nanotechnology", Edited by J. A. Schwarz, C. Contescu, and K. Putyera, Marcel Dekker Inc., New York, 2004, Vol. 3, pp.2423-2433.
10.  P. Tarakeshwar, D. Kim, H. M. Lee, S. B. Suh and K. S. Kim, Theoretical Approaches to the Design of Functional Nanomaterials, In ""Computational Material Science, (Theoretical and Computational Chemistry), Edited by J. Leszczynski, Elsevier Publishers, Amsterdam, 2004, Vol. 15, pp.119-170.
11.  P. Tarakeshwar and K.S. Kim, Nanorecognition, In "Encyclopedia of Nanoscience and Nanotechnology", Edited by H. S. Nalwa, American Science Publishers, California, 2004., Vol. 7, pp.367-404.
12.  P. Tarakeshwar, H. M. Lee, and K.S. Kim, Insights from theoretical investigations of aqueous clusters,  In "Reviews in Modern Quantum Chemistry - A celebration of the contributions of R.G. Parr", Edited by K.D. Sen, World Scientific, Singapore, 2002, pp. 1642-1683.
13.  K.S. Kim, Ion transport in the Gramicidin A transmembrane channel: Monte Carlo and Molecular Dynamics simulations, Physics of Complex Fluids and Biological Systems, Edited by W. Sung, Y.H. Jeong, and S.I. Choi, Min Eum Sa, Seoul . Korea, 1993.
14.  R.M. Levy, F. Hirata, K.S. Kim, and P. Zhang, "Probing the Structure and Dynamics of Biopolymers with Computer Simulations", Am. Chem. Soc. Symposium Series, 353, 82-105 (1987).