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.  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
  2.  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
  3.  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
  4.  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) (in press). c9ta08268a
    Paper
  5.  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
  6.  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
  7.  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
  8.  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
  9.  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). (in press)
    Paper
  10.  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
  11.  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
  12.  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 (in press)
    Paper
  13.  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
  14.  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
  15.  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
  16.  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
  17.  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
  18.  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
  19.  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
  20.  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
  21.  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
  22.  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
  23.  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
  24.  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
  25.  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
  26.  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
  27.  Jana, K. S. Kim, Water-Stable, Fluorescent Organic−Inorganic Hybrid and Fully Inorganic Perovskites, ACS Energy Lett. 3, 2120-2126 (2018).
    Paper
  28.  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
  29.  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
  30.  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
  31.  M. Filatov, S. K. Min, K. S. Kim, Direct Non-Adiabatic 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), in press. DOI: 10.1021/acs.jctc.8b00217
    Paper
  32.  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). In press. DOI: 10.1002/aenm.201801002 (Back cover)
    Paper
  33.  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
  34.  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 (in press). DOI: 10.1021/acssensors.8b00083
    Paper
  35.  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
  36.  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
  37.  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
  38.  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
  39.  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
  40.  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
  41.  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
  42.  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
  43.  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
  44.  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
  45.  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
  46.  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
  47.  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
  48.  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
  49.  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
  50.  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
  51.  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
  52.  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
  53.  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
  54.  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
  55.  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 (in press). doi.org/10.1039/c7nr01834g.
    Paper
  56.  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
  57.  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
  58.  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
  59.  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
  60.  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
  61.  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
  62.  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
  63.  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
  64.  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
  65.  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
  66.   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
  67.   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
  68.   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
  69.   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
  70.   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
  71.   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
  72.   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
  73.   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
  74.   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
  75.   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
  76.   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
  77.   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
  78.   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
  79.   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
  80.   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
  81.   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
  82.   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
  83.   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
  84.   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
  85.   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
  86.   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
  87.   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
  88.   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
  89.   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
  90.   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
  91.   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
  92.   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
  93.   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
  94.   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
  95.   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
  96.  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
  97.  M. Saleh and K. S. Kim, Highly selective CO2 adsorption performance of carbazole based microporous polymers, RSC Adv. 5, 41745-41750 (2015).
    Paper
  98.  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
  99.  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
  100.  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
  101.  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
  102.  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
  103.  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
  104.  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
  105.  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
  106.  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
  107.  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
  108.  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
  109.  M. R. Rezapour, A. C. Rajan, and K. S. Kim, Molecular sensing using armchair graphene nanoribbon, J. Comput. Chem. 35, 1916-1920 (2014).
    Paper
  110.  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
  111.  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
  112.  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
  113.  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
  114.  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
  115.  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
  116.  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
  117.  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
  118.  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
  119.  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
  120.  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
  121.  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
  122.  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
  123. . 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
  124.  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
  125.  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
  126.  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
  127.  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
  128.  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
  129.  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
  130.  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
  131.  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
  132.  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
  133.  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
  134.  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
  135.  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
  136.  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
  137.  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
  138.  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
  139.  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
  140.  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
  141.  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
  142.  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
  143.  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
  144.  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
  145.  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
  146.  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
  147.  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
  148.  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
  149.  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
  150.  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
  151.  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
  152.  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
  153.  S. Y. Willow, K. S. Kim, S. Hirata, Stochastic evaluation of second-order many-body perturbation energies, J. Chem. Phys. 137, 204122 (2012).
    Paper
  154.  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
  155.  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
  156.  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
  157.  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
  158.  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
  159.  H. M. Lee and K. S. Kim, Observable Structures of Small Neutral and Anionic Gold Clusters, Chem. Eur. J. 18,13203-13207 (2012).
    Paper
  160.  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
  161.  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
  162.  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
  163.  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
  164.  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
  165.  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
  166.  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
  167.  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
  168.  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
  169.  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
  170.  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
  171.  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
  172.  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
  173.  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
  174.  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
  175.  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
  176.  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
  177.  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
  178.  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
  179.  H. M. Lee and K. S. Kim, Water trimer cation: Theor. Chem. Acc. 130, 543-548 (2011).
    Paper
  180.  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
  181.  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
  182.  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
  183.  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
  184.  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
  185.  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
  186.  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
  187.  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
  188.  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
  189.  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
  190.  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
  191.  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
  192.  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
  193.  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
  194.  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
  195.  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
  196.  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
  197.  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
  198.  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
  199.  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
  200.  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
  201.  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
  202.  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
  203.  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
  204.  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
  205.  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
  206.  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
  207.  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
  208.  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
  209.  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
  210.  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
  211.  V. Chandra and K. S. Kim, Highly Selective Adsorption of Hg2+ by Polypyrrole-Reduced Graphene Oxide Composite, Chem. Commun. 47, 3942-3944 (2011).
    Paper
  212.  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
  213.  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
  214.  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
  215.  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
  216.  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
  217.  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
  218.  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
  219.  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
  220.  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
  221.  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
  222.  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
  223.  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
  224.  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
  225.  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
  226.  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
  227.  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
  228.  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
  229.  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
  230.  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
  231.  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
  232.  J. Wang, K. S. Kim, and E. J. Baerends, Counterintuitive Coulomb hole around the bond midplane, J. Chem. Phys. 132, 204102 (2010).
    Paper
  233.  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
  234.  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
  235.  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
  236.  W. Y. Kim and K. S. Kim, Tuning Molecular Orbitals in Molecular Electronics and Spintronics, Acc. Chem. Res. 43, 111-120 (2010).
    Paper
  237.  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
  238.  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
  239.  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
  240.  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
  241.  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
  242.  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
  243.  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
  244.  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
  245.  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
  246.  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
  247.  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
  248.  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
  249.  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
  250.  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
  251.  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
  252.  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
  253.  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
  254.  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
  255.  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
  256.  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
  257.  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
  258.  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
  259.  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
  260.  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
  261.  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
  262.  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
  263.  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
  264.  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
  265.  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
  266.  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
  267.  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
  268.  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
  269.  H. M. Lee, M. Kolaski, and K. S. Kim, Photo-dissociation of hydrated hydrogen iodide clusters, ChemPhysChem 9, 567-571 (2008).
    Paper
  270.  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
  271.  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
  272.  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
  273.  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
  274.  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
  275.  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
  276.  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
  277.  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
  278.  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
  279.  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
  280.  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
  281.  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
  282.  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
  283.  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
  284.  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
  285.  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
  286.  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
  287.  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
  288.  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
  289.  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
  290.  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
  291.  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
  292.  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
  293.  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
  294.  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
  295.  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
  296.  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
  297.  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
  298.  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
  299.  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
  300.  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
  301.  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
  302.  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
  303.  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
  304.  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
  305.  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
  306.  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
  307.  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
  308.  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
  309.  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
  310.  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
  311.  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
  312.  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
  313.  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
  314.  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
  315.  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
  316.  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
  317.  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
  318.  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
  319.  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
  320.  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
  321.  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
  322.  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
  323.  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
  324.  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
  325.  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
  326.  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
  327.  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
  328.  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
  329.  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
  330.  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
  331.  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
  332.  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
  333.  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
  334.  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
  335.  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
  336.  T. K. Manojkumar, D. Kim, and K. S. Kim, Theoretical studies on hydroquinone-benzene clusters, J. Chem. Phys. 122, 014305-5 (2005).
    Paper
  337.  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
  338.  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
  339.  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
  340.  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
  341.  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
  342.  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
  343.  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
  344.  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
  345.  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
  346.  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
  347.  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
  348.  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
  349.  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
  350.  J.-H. Cho and K. S. Kim, Metastable phase of symmetric dimers on Si(001), Phys. Rev. B 69, 125312 (2004).
    Paper
  351.  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
  352.  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
  353.  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
  354.  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
  355.  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
  356.  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
  357.  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
  358.  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
  359.  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
  360.  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
  361.  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
  362.  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
  363.  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
  364.  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
  365.  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
  366.  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
  367.  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
  368.  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
  369.  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
  370.  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
  371.  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
  372.  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
  373.  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
  374.  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
  375.  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
  376.  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
  377.  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
  378.  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
  379.  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
  380.  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
  381.  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
  382.  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
  383.  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
  384.  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
  385.  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
  386.  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
  387.  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
  388.  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
  389.  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
  390.  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
  391.  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
  392.  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
  393.  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
  394.  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
  395.  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
  396.  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
  397.  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
  398.  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
  399.  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
  400.  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
  401.  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
  402.  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
  403.  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
  404.  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
  405.  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
  406.  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
  407.  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
  408.  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
  409.  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
  410.  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
  411.  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
  412.  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
  413.  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
  414.  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
  415.  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
  416.  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
  417.  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
  418.  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
  419.  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
  420.  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
  421.  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
  422.  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
  423.  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
  424.  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
  425.  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
  426.  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
  427.  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
  428.  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
  429.  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
  430.  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
  431.  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
  432.  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
  433.  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
  434.  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
  435.  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
  436.  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
  437.  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
  438.  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
  439.  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
  440.  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
  441.  A. V. Plyukhin and K. S. Kim, "Discrete velocity random motion in an external field", Phys. Rev. E. 61, 3207-3211 (2000).
    Paper
  442.  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
  443.  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
  444.  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
  445.  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
  446.  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
  447.  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
  448.  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
  449.  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
  450.  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
  451.  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
  452.  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
  453.  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
  454.  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
  455.  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
  456.  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
  457.  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
  458.  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
  459.  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
  460.  C. Cui and K.S. Kim, "Cation Affinities of Cyclohexadepsipeptide: Ab Initio Study", J. Phys. Chem. A 103, 2751-2755 (1999).
    Paper
  461.  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
  462.  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
  463.  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
  464.  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
  465.  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
  466.  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
  467.  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
  468.  K.S. Kim, C. Cui, S.J. Cho, "Novel Amphi-ionophores", J. Phys. Chem. B. 102, 461-463 (1998).
    Paper
  469.  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
  470.  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
  471.  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
  472.  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
  473.  J.Y. Lee and K.S. Kim, "Relationship between spectral intensities and nonlinear optical properties", J. Chem. Phys. 107, 6515-6520 (1997).
    Paper
  474.  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
  475.  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
  476.  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
  477.  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
  478.  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
  479.  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
  480.  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
  481.  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
  482.  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
  483.  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
  484.  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
  485.  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
  486.  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
  487.  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
  488.  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
  489.  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
  490.  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
  491.  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
  492.  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
  493.  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
  494.  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
  495.  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
  496.  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
  497.  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
  498.  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
  499.  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
  500.  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
  501.  K.S. Kim, "Macromolecular Modeling and NMR Distance Geometry Refinement", Bull. Korean Chem. Soc. 14, 18-20 (1993).
    Paper
  502.  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
  503.  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
  504.  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
  505.  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
  506.  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
  507.  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
  508.  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
  509.  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
  510.  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
  511.  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
  512.  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
  513.  K.S. Kim, "On Effective Methods to Treat Solvent Effects in Macromolecular Mechanics and Simulations", Chem. Phys. Lett. 159, 261-267 (1989).
    Paper
  514.  K.S. Kim and E. Clementi, "Hydration Structures and Energetics of Phospholipid", J. Comput. Chem. 8, 57-66 (1987).
    Paper
  515.  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
  516.  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
  517.  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
  518.  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
  519.  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
  520.  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
  521.  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
  522.  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
  523.  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
  524.  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
  525.  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
  526.  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
  527.  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
  528.  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).

| UNIST Chemistry | | Local users