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 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

[8] 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.)

[9] 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

[10] 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

[11] 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

[12] 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.

[13] 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

[14] 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,

[15] 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

[16] 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.

[17] 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.

[18] 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.

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

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