Kwang Soo Kim, PhD - Publications

Affiliations: 
1988-2014 Chemistry Pohang University of Science and Technology (POSTECH), Pohang, Gyeongsangbuk-do, South Korea 
 2014- Chemistry Ulsan National Institute of Science and Technology, Ulsan, South Korea 
Area:
Computational Chemistry

249 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Bhaskararao B, Rotella ME, Kim DY, Kee JM, Kim KS, Kozlowski MC. Ir and NHC Dual Chiral Synergetic Catalysis: Mechanism and Stereoselectivity in γ-Butyrolactone Formation. Journal of the American Chemical Society. PMID 36006026 DOI: 10.1021/jacs.2c07376  0.767
2021 Pourasad S, Hajibabaei A, Myung CW, Kim KS. Two Liquid-Liquid Phase Transitions in Confined Water Nanofilms. The Journal of Physical Chemistry Letters. 4786-4792. PMID 33988370 DOI: 10.1021/acs.jpclett.1c00776  0.671
2021 Singh AN, Kim MH, Meena A, Wi TU, Lee HW, Kim KS. Na/Al Codoped Layered Cathode with Defects as Bifunctional Electrocatalyst for High-Performance Li-Ion Battery and Oxygen Evolution Reaction. Small (Weinheim An Der Bergstrasse, Germany). e2005605. PMID 33783095 DOI: 10.1002/smll.202005605  0.536
2021 Dang NK, Tiwari JN, Sultan S, Meena A, Kim KS. Multi-site catalyst derived from Cr atoms-substituted CoFe nanoparticles for high-performance oxygen evolution activity Chemical Engineering Journal. 404: 126513. DOI: 10.1016/J.Cej.2020.126513  0.336
2020 Myung CW, Kim KS. Anharmonicity-Driven Rashba Cohelical Excitons Break Quantum Efficiency Limitation. Advanced Materials (Deerfield Beach, Fla.). e2005400. PMID 33336533 DOI: 10.1002/adma.202005400  0.682
2020 Thangavel P, Ha M, Kumaraguru S, Meena A, Singh AN, Harzandi AM, Kim KS. Graphene-nanoplatelets-supported NiFe-MOF: high-efficiency and ultra-stable oxygen electrodes for sustained alkaline anion exchange membrane water electrolysis Energy and Environmental Science. DOI: 10.1039/D0Ee00877J  0.324
2020 Kim J, Kim KS, Myung CW. Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell Npj Computational Materials. 6. DOI: 10.1038/s41524-020-00370-y  0.683
2020 Gladkikh V, Kim DY, Hajibabaei A, Jana A, Myung CW, Kim KS. Machine Learning for Predicting the Band Gaps of ABX3 Perovskites from Elemental Properties The Journal of Physical Chemistry C. 124: 8905-8918. DOI: 10.1021/Acs.Jpcc.9B11768  0.749
2020 Harzandi AM, Shadman S, Ha M, Myung CW, Kim DY, Park HJ, Sultan S, Noh W, Lee W, Thangavel P, Byun WJ, Lee S, Tiwari JN, Shin TJ, Park J, ... ... Kim KS, et al. Immiscible bi-metal single-atoms driven synthesis of electrocatalysts having superb mass-activity and durability Applied Catalysis B: Environmental. 270: 118896. DOI: 10.1016/J.Apcatb.2020.118896  0.701
2020 Park Y, Ying G, Jana A, Osokin V, Kocher CC, Farrow T, Taylor RA, Kim KS. Coarse and fine-tuning of lasing transverse electromagnetic modes in coupled all-inorganic perovskite quantum dots Nano Research. 1-6. DOI: 10.1007/S12274-020-3051-Y  0.534
2020 Park Y, Jana A, Myung CW, Yoon T, Lee G, Kocher CC, Ying G, Osokin V, Taylor RA, Kim KS. Enhanced photoluminescence quantum yield of MAPbBr3 nanocrystals by passivation using graphene Nano Research. 13: 932-938. DOI: 10.1007/S12274-020-2718-8  0.767
2020 Singh AN, Kajal S, Kim J, Jana A, Kim JY, Kim KS. Perovskites: Interface Engineering Driven Stabilization of Halide Perovskites against Moisture, Heat, and Light for Optoelectronic Applications (Adv. Energy Mater. 30/2020) Advanced Energy Materials. 10: 2070129. DOI: 10.1002/Aenm.202070129  0.55
2020 Singh AN, Kajal S, Kim J, Jana A, Kim JY, Kim KS. Interface Engineering Driven Stabilization of Halide Perovskites against Moisture, Heat, and Light for Optoelectronic Applications Advanced Energy Materials. 10: 2000768. DOI: 10.1002/Aenm.202000768  0.533
2019 Sultan S, Ha M, Kim DY, Tiwari JN, Myung CW, Meena A, Shin TJ, Chae KH, Kim KS. Superb water splitting activity of the electrocatalyst FeCo(PO) designed with computation aid. Nature Communications. 10: 5195. PMID 31729366 DOI: 10.1038/S41467-019-13050-3  0.739
2019 Yang DC, Kim DY, Kim KS. Quantum Monte Carlo Study of Water Dimer Binding Energy and Halogen-π Interactions. The Journal of Physical Chemistry. A. PMID 31418568 DOI: 10.1021/Acs.Jpca.9B04072  0.314
2019 Li X, Cui J, Ba Q, Zhang Z, Chen S, Yin G, Wang Y, Li B, Xiang G, Kim KS, Xu H, Zhang Z, Wang HL. Multiphotoluminescence from a Triphenylamine Derivative and Its Application in White Organic Light-Emitting Diodes Based on a Single Emissive Layer. Advanced Materials (Deerfield Beach, Fla.). e1900613. PMID 30993785 DOI: 10.1002/Adma.201900613  0.302
2019 Jana A, Ba Q, Nissimagoudar AS, Kim KS. Formation of a photoactive quasi-2D formamidinium lead iodide perovskite in water Journal of Materials Chemistry. 7: 25785-25790. DOI: 10.1039/C9Ta09631K  0.572
2019 Jana A, Zhumagali S, Ba Q, Nissimagoudar AS, Kim KS. Direct emission from quartet excited states triggered by upconversion phenomena in solid-phase synthesized fluorescent lead-free organic–inorganic hybrid compounds Journal of Materials Chemistry. 7: 26504-26512. DOI: 10.1039/C9Ta08268A  0.552
2019 Kajal S, Kim G, Myung CW, Shin YS, Kim J, Jeong J, Jana A, Kim JY, Kim KS. A thermally stable, barium-stabilized α-CsPbI3 perovskite for optoelectronic devices Journal of Materials Chemistry A. 7: 21740-21746. DOI: 10.1039/C9Ta07827D  0.748
2019 Meena A, Ha M, Chandrasekaran SS, Sultan S, Thangavel P, Harzandi AM, Singh B, Tiwari JN, Kim KS. Pt-like hydrogen evolution on a V2O5/Ni(OH)2 electrocatalyst Journal of Materials Chemistry. 7: 15794-15800. DOI: 10.1039/C9Ta03627J  0.306
2019 Tiwari JN, Sultan S, Myung CW, Yoon T, Li N, Ha M, Harzandi AM, Park HJ, Kim DY, Chandrasekaran SS, Lee WG, Vij V, Kang H, Shin TJ, Shin HS, ... ... Kim KS, et al. Author Correction: Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity Nature Energy. 4: 249-249. DOI: 10.1038/S41560-019-0364-8  0.695
2019 Rezapour MR, Lee G, Kim KS. An effective approach to realize graphene based p-n junctions via adsorption of donor and acceptor molecules Carbon. 153: 525-530. DOI: 10.1016/J.Carbon.2019.07.062  0.308
2019 Tiwari JN, Harzandi AM, Ha M, Sultan S, Myung CW, Park HJ, Kim DY, Thangavel P, Singh AN, Sharma P, Chandrasekaran SS, Salehnia F, Jang J, Shin HS, Lee Z, ... Kim KS, et al. Hydrogen Evolution: High-Performance Hydrogen Evolution by Ru Single Atoms and Nitrided-Ru Nanoparticles Implanted on N-Doped Graphitic Sheet (Adv. Energy Mater. 26/2019) Advanced Energy Materials. 9: 1970101. DOI: 10.1002/Aenm.201970101  0.709
2019 Tiwari JN, Harzandi AM, Ha M, Sultan S, Myung CW, Park HJ, Kim DY, Thangavel P, Singh AN, Sharma P, Chandrasekaran SS, Salehnia F, Jang J, Shin HS, Lee Z, ... Kim KS, et al. High‐Performance Hydrogen Evolution by Ru Single Atoms and Nitrided‐Ru Nanoparticles Implanted on N‐Doped Graphitic Sheet Advanced Energy Materials. 9: 1900931. DOI: 10.1002/Aenm.201900931  0.689
2019 Sultan S, Tiwari JN, Singh AN, Zhumagali S, Ha M, Myung CW, Thangavel P, Kim KS. Single Atoms and Clusters Based Nanomaterials for Hydrogen Evolution, Oxygen Evolution Reactions, and Full Water Splitting Advanced Energy Materials. 9: 1900624. DOI: 10.1002/Aenm.201900624  0.703
2019 Ba Q, Jana A, Wang L, Kim KS. Dual Emission of Water‐Stable 2D Organic–Inorganic Halide Perovskites with Mn(II) Dopant Advanced Functional Materials. 29: 1904768. DOI: 10.1002/Adfm.201904768  0.524
2019 Jana A, Ba Q, Kim KS. Compositional and Dimensional Control of 2D and Quasi‐2D Lead Halide Perovskites in Water Advanced Functional Materials. 29: 1900966. DOI: 10.1002/Adfm.201900966  0.547
2018 Kwon SJ, Han TH, Ko TY, Li N, Kim Y, Kim DJ, Bae SH, Yang Y, Hong BH, Kim KS, Ryu S, Lee TW. Extremely stable graphene electrodes doped with macromolecular acid. Nature Communications. 9: 2037. PMID 29795168 DOI: 10.1038/S41467-018-04385-4  0.302
2018 Myung CW, Lee G, Kim KS. La-doped BaSnO3 electron transport layer for perovskite solar cells Journal of Materials Chemistry A. 6: 23071-23077. DOI: 10.1039/C8Ta08764D  0.709
2018 Javaid S, Myung CW, Pourasad S, Rakshit B, Kim KS, Lee G. A highly hydrophobic fluorographene-based system as an interlayer for electron transport in organic–inorganic perovskite solar cells Journal of Materials Chemistry A. 6: 18635-18640. DOI: 10.1039/C8Ta05811C  0.705
2018 Yoon T, Song G, Harzandi AM, Ha M, Choi S, Shadman S, Ryu J, Bok T, Park S, Kim KS. Intramolecular deformation of zeotype-borogermanate toward a three-dimensional porous germanium anode for high-rate lithium storage Journal of Materials Chemistry. 6: 15961-15967. DOI: 10.1039/C8Ta04626C  0.301
2018 Javaid S, Myung CW, Yun J, Lee G, Kim KS. Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells Journal of Materials Chemistry A. 6: 4305-4312. DOI: 10.1039/C7Ta09504J  0.709
2018 Tiwari JN, Sultan S, Myung CW, Yoon T, Li N, Ha M, Harzandi AM, Park HJ, Kim DY, Chandrasekaran SS, Lee WG, Vij V, Kang H, Shin TJ, Shin HS, ... ... Kim KS, et al. Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity Nature Energy. 3: 773-782. DOI: 10.1038/S41560-018-0209-X  0.713
2018 Jana A, Kim KS. Water-Stable, Fluorescent Organic−Inorganic Hybrid and Fully Inorganic Perovskites Acs Energy Letters. 3: 2120-2126. DOI: 10.1021/Acsenergylett.8B01394  0.571
2018 Myung CW, Javaid S, Kim KS, Lee G. Rashba–Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces Acs Energy Letters. 3: 1294-1300. DOI: 10.1021/Acsenergylett.8B00638  0.728
2018 Myung CW, Yun J, Lee G, Kim KS. Perovskite Solar Cells: A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells (Adv. Energy Mater. 14/2018) Advanced Energy Materials. 8: 1870062. DOI: 10.1002/Aenm.201870062  0.696
2018 Myung CW, Yun J, Lee G, Kim KS. A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells Advanced Energy Materials. 8: 1702898. DOI: 10.1002/Aenm.201702898  0.718
2017 Kim J, Kang JW, Kim K, Choi SI, Chun EJ, Kim YG, Kim WY, Seo DW, Shin J, Lee H, Jin KN, Ahn S, Hwang SS, Kim KP, Jeong RB, et al. SEALONE (Safety and Efficacy of Coronary Computed Tomography Angiography with Low Dose in Patients Visiting Emergency Room) trial: study protocol for a randomized controlled trial. Clinical and Experimental Emergency Medicine. 4: 208-213. PMID 29306269 DOI: 10.15441/ceem.17.245  0.36
2017 Park B, Kim K, Park J, Lim H, Lanh PT, Jang AR, Hyun C, Myung CW, Park S, Kim JW, Kim KS, Shin HS, Lee G, Kim SH, Park CE, et al. Anomalous Ambipolar Transport of Organic Semiconducting Crystals via Control of Molecular Packing Structures. Acs Applied Materials & Interfaces. PMID 28767219 DOI: 10.1021/Acsami.7B05129  0.699
2017 Tiwari JN, Lee WG, Sultan S, Yousuf M, Harzandi AM, Vij V, Kim KS. High-Affinity-Assisted Nanoscale Alloys as Remarkable Bifunctional Catalyst for Alcohol Oxidation and Oxygen Reduction Reactions. Acs Nano. PMID 28712290 DOI: 10.1021/Acsnano.7B01073  0.737
2017 Rezapour MR, Myung CW, Yun J, Ghassami A, Li N, Yu SU, Hajibabaei A, Park Y, Kim KS. Graphene and Graphene Analogs Towards Optical, Electronic, Spintronic, Green-Chemical, Energy-Material, Sensing, and Medical Applications. Acs Applied Materials & Interfaces. PMID 28678466 DOI: 10.1021/Acsami.7B02864  0.722
2017 Kim DY, Madridejos JML, Ha M, Kim JH, Yang DC, Baig C, Kim KS. Size-dependent conformational change in halogen-π interaction: from benzene to graphene. Chemical Communications (Cambridge, England). PMID 28534583 DOI: 10.1039/C7Cc03116E  0.652
2017 Park Y, Kim Y, Myung CW, Taylor RA, Chan CC, Reid BP, Puchtler TJ, Nicholas RJ, Singh LT, Lee G, Hwang CC, Park CY, Kim KS. Two-Dimensional Excitonic Photoluminescence in Graphene on a Cu Surface. Acs Nano. PMID 28231429 DOI: 10.1021/Acsnano.7B00245  0.709
2017 Vij V, Sultan S, Harzandi AM, Meena A, Tiwari JN, Lee W, Yoon T, Kim KS. Nickel-Based Electrocatalysts for Energy-Related Applications: Oxygen Reduction, Oxygen Evolution, and Hydrogen Evolution Reactions Acs Catalysis. 7: 7196-7225. DOI: 10.1021/Acscatal.7B01800  0.316
2017 Ha M, Kim DY, Li N, Madridejos JML, Park IK, Youn IS, Lee J, Baig C, Filatov M, Min SK, Lee G, Kim KS. Adsorption of Carbon Tetrahalides on Coronene and Graphene The Journal of Physical Chemistry C. 121: 14968-14974. DOI: 10.1021/Acs.Jpcc.7B04939  0.353
2016 Youn IS, Kim DY, Cho WJ, Madridejos JM, Lee HM, Kolaski M, Lee J, Baig C, Shin SK, Filatov M, Kim KS. Halogen-π Interactions Between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T). The Journal of Physical Chemistry. A. PMID 27802060 DOI: 10.1021/Acs.Jpca.6B09395  0.321
2016 Shi G, Aliakbar Tehrani Z, Kim D, Cho WJ, Youn IS, Lee HM, Yousuf M, Ahmed N, Shirinfar B, Teator AJ, Lastovickova DN, Rasheed L, Lah MS, Bielawski CW, Kim KS. Halides with Fifteen Aliphatic C-H···Anion Interaction Sites. Scientific Reports. 6: 30123. PMID 27444513 DOI: 10.1038/Srep30123  0.3
2016 Yun J, Lee G, Kim KS. Electron Transport in Graphene Nanoribbon Field-Effect Transistor under Bias and Gate Voltages: Iso-Chemical Potential Approach. The Journal of Physical Chemistry Letters. PMID 27299184 DOI: 10.1021/Acs.Jpclett.6B00996  0.321
2016 Vij V, Tiwari JN, Kim KS. Covalent vs. Charge Transfer Modification of Graphene/Carbon-Nanotubes with Vitamin B1: Co/N/S-C Catalyst towards Excellent Oxygen Reduction. Acs Applied Materials & Interfaces. PMID 27255326 DOI: 10.1021/Acsami.6B03546  0.321
2016 Han TH, Kwon SJ, Li N, Seo HK, Xu W, Kim KS, Lee TW. Versatile p-Type Chemical Doping to Achieve Ideal Flexible Graphene Electrodes. Angewandte Chemie (International Ed. in English). PMID 27072071 DOI: 10.1002/Anie.201600414  0.303
2016 Georgakilas V, Tiwari JN, Kemp KC, Perman JA, Bourlinos AB, Kim KS, Zboril R. Noncovalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications. Chemical Reviews. PMID 27033639 DOI: 10.1021/Acs.Chemrev.5B00620  0.308
2016 DeAngelis AD, Kemp KC, Gaillard N, Kim KS. Antimony(III) sulfide thin films as a photoanode material in photocatalytic water splitting. Acs Applied Materials & Interfaces. PMID 27003726 DOI: 10.1021/Acsami.5B12178  0.3
2016 Filatov M, Martínez TJ, Kim KS. Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs. Physical Chemistry Chemical Physics : Pccp. PMID 26947515 DOI: 10.1039/C6Cp00236F  0.313
2016 Vij V, Tiwari JN, Lee WG, Yoon T, Kim KS. Hemoglobin-carbon nanotube derived noble-metal-free Fe5C2-based catalyst for highly efficient oxygen reduction reaction. Scientific Reports. 6: 20132. PMID 26839148 DOI: 10.1038/Srep20132  0.301
2016 Park H, Choi S, Lee P, Kim J, Ryu M, Kim KS, Chung J. Band and bonding characteristics of N2+ ion-doped graphene Rsc Advances. 6: 84959-84964. DOI: 10.1039/C6Ra19511C  0.336
2016 Kim SK, Chen W, Pourasad S, Kim KS. Two-Dimensional Icy Water Clusters between a Pair of Graphene-Like Molecules or Graphene Sheets Journal of Physical Chemistry C. 120: 19212-19224. DOI: 10.1021/Acs.Jpcc.6B06076  0.365
2016 Tehrani ZA, Kim KS. Functional molecules and materials by π‐Interaction based quantum theoretical design International Journal of Quantum Chemistry. 116: 622-633. DOI: 10.1002/Qua.25109  0.308
2016 Yoon T, Kim KS. 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 Advanced Functional Materials. DOI: 10.1002/Adfm.201602236  0.317
2015 Lee P, Jin KH, Sung SJ, Kim JG, Ryu MT, Park HM, Jhi SH, Kim N, Kim Y, Yu SU, Kim KS, Noh DY, Chung J. Proximity Effect Induced Electronic Properties of Epitaxial Graphene on Bi2Te2Se. Acs Nano. PMID 26549323 DOI: 10.1021/Acsnano.5B03821  0.311
2015 Willow SY, Salim MA, Kim KS, Hirata S. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction. Scientific Reports. 5: 14358. PMID 26400690 DOI: 10.1038/Srep14358  0.335
2015 Kim SK, Myoung Lee H, Kim KS. Disulfuric acid dissociated by two water molecules: ab initio and density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 26400266 DOI: 10.1039/C5Cp05201G  0.318
2015 Hyun C, Yun J, Cho WJ, Myung CW, Park J, Lee G, Lee Z, Kim K, Kim KS. Graphene edges and beyond: temperature-driven structures and electromagnetic properties. Acs Nano. 9: 4669-74. PMID 26006783 DOI: 10.1021/Acsnano.5B02617  0.704
2015 Kim HH, Kang B, Suk JW, Li N, Kim KS, Ruoff RS, Lee WH, Cho K. Clean Transfer of Wafer-Scale Graphene via Liquid Phase Removal of Polycyclic Aromatic Hydrocarbons. Acs Nano. 9: 4726-33. PMID 25809112 DOI: 10.1021/Nn5066556  0.307
2015 Kocman M, Jure?ka P, Dubecký M, Otyepka M, Cho Y, Kim KS. Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals. Physical Chemistry Chemical Physics : Pccp. 17: 6423-32. PMID 25655486 DOI: 10.1039/C4Cp04354E  0.329
2015 Lee HM, Lee KH, Lee G, Kim KS. Geometrical and electronic characteristics of Au n O2- (n = 2-7) Journal of Physical Chemistry C. 119: 14383-14391. DOI: 10.1021/Acs.Jpcc.5B03051  0.304
2014 Min SK, Abedi A, Kim KS, Gross EK. Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation? Physical Review Letters. 113: 263004. PMID 25615322 DOI: 10.1103/Physrevlett.113.263004  0.605
2014 Cho Y, Cho WJ, Youn IS, Lee G, Singh NJ, Kim KS. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems. Accounts of Chemical Research. 47: 3321-30. PMID 25338296 DOI: 10.1021/Ar400326Q  0.364
2014 Rezapour MR, Rajan AC, Kim KS. Molecular sensing using armchair graphene nanoribbon. Journal of Computational Chemistry. 35: 1916-20. PMID 25117934 DOI: 10.1002/Jcc.23705  0.314
2014 Kim H, Doan VD, Cho WJ, Madhav MV, Kim KS. Anisotropic charge distribution and anisotropic van der Waals radius leading to intriguing anisotropic noncovalent interactions. Scientific Reports. 4: 5826. PMID 25059645 DOI: 10.1038/Srep05826  0.313
2014 Lee HM, Youn IS, Kim KS. CO capture and conversion to HOCO radical by ionized water clusters. The Journal of Physical Chemistry. A. 118: 7274-9. PMID 24641201 DOI: 10.1021/Jp410927A  0.311
2013 Kołaski M, Arunkumar CR, Kim KS. Aromatic Excimers: Ab Initio and TD-DFT Study. Journal of Chemical Theory and Computation. 9: 847-56. PMID 26589075 DOI: 10.1021/Ct300350M  0.308
2013 Cho Y, Min SK, Yun J, Kim WY, Tkatchenko A, Kim KS. Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation. 9: 2090-6. PMID 26583555 DOI: 10.1021/Ct301097U  0.511
2013 Jang J, Park J, Nam S, Anthony JE, Kim Y, Kim KS, Kim KS, Hong BH, Park CE. Self-organizing properties of triethylsilylethynyl-anthradithiophene on monolayer graphene electrodes in solution-processed transistors. Nanoscale. 5: 11094-101. PMID 24071996 DOI: 10.1039/C3Nr03356B  0.305
2013 Tiwari JN, Kemp KC, Nath K, Tiwari RN, Nam HG, Kim KS. Interconnected Pt-nanodendrite/DNA/reduced-graphene-oxide hybrid showing remarkable oxygen reduction activity and stability. Acs Nano. 7: 9223-31. PMID 23991709 DOI: 10.1021/Nn4038404  0.323
2013 Tiwari JN, Nath K, Kumar S, Tiwari RN, Kemp KC, Le NH, Youn DH, Lee JS, Kim KS. Stable platinum nanoclusters on genomic DNA-graphene oxide with a high oxygen reduction reaction activity. Nature Communications. 4: 2221. PMID 23900456 DOI: 10.1038/Ncomms3221  0.308
2013 Chun Y, Singh NJ, Hwang IC, Lee JW, Yu SU, Kim KS. Calix[n]imidazolium as a new class of positively charged homo-calix compounds. Nature Communications. 4: 1797. PMID 23653209 DOI: 10.1038/Ncomms2758  0.308
2013 Lee HM, Kim KS. Dynamics and structural changes of small water clusters on ionization. Journal of Computational Chemistry. 34: 1589-97. PMID 23609128 DOI: 10.1002/Jcc.23296  0.321
2013 Kim HH, Yang JW, Jo SB, Kang B, Lee SK, Bong H, Lee G, Kim KS, Cho K. Substrate-induced solvent intercalation for stable graphene doping. Acs Nano. 7: 1155-62. PMID 23368414 DOI: 10.1021/Nn306012P  0.318
2013 Le NH, Seema H, Kemp KC, Ahmed N, Tiwari JN, Park S, Kim KS. Solution-processable conductive micro-hydrogels of nanoparticle/graphene platelets produced by reversible self-assembly and aqueous exfoliation Journal of Materials Chemistry A. 1: 12900-12908. DOI: 10.1039/C3Ta12735D  0.306
2013 Seth SK, Manna P, Singh NJ, Mitra M, Jana AD, Das A, Choudhury SR, Kar T, Mukhopadhyay S, Kim KS. Molecular architecture using novel types of non-covalent π-interactions involving aromatic neutrals, aromatic cations and π-anions Crystengcomm. 15: 1285-1288. DOI: 10.1039/C2Ce26577J  0.3
2012 Tkatchenko A, Alfè D, Kim KS. First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. Journal of Chemical Theory and Computation. 8: 4317-22. PMID 26605594 DOI: 10.1021/Ct300711R  0.318
2012 Youn IS, Kim DY, Singh NJ, Park SW, Youn J, Kim KS. Intercalation of Transition Metals into Stacked Benzene Rings: A Model Study of the Intercalation of Transition Metals into Bilayered Graphene. Journal of Chemical Theory and Computation. 8: 99-105. PMID 26592872 DOI: 10.1021/Ct200661P  0.306
2012 Park J, Jo SB, Yu YJ, Kim Y, Yang JW, Lee WH, Kim HH, Hong BH, Kim P, Cho K, Kim KS. Single-gate bandgap opening of bilayer graphene by dual molecular doping. Advanced Materials (Deerfield Beach, Fla.). 24: 407-11. PMID 22161977 DOI: 10.1002/Adma.201103411  0.3
2011 Lee HM, Kim DY, Pak C, Singh NJ, Kim KS. H2-Binding by Neutral and Multiply Charged Titaniums: Hydrogen Storage Capacity of Titanium Mono- and Dications. Journal of Chemical Theory and Computation. 7: 969-978. PMID 26606346 DOI: 10.1021/Ct1007444  0.327
2011 Geronimo I, Singh NJ, Kim KS. Can Electron-Rich π Systems Bind Anions? Journal of Chemical Theory and Computation. 7: 825-9. PMID 26606334 DOI: 10.1021/Ct100686E  0.321
2011 Kołaski M, Zakharenko AA, Karthikeyan S, Kim KS. Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study. Journal of Chemical Theory and Computation. 7: 3447-59. PMID 26598173 DOI: 10.1021/Ct100428Z  0.333
2011 Park J, Lee WH, Huh S, Sim SH, Kim SB, Cho K, Hong BH, Kim KS. Work-Function Engineering of Graphene Electrodes by Self-Assembled Monolayers for High-Performance Organic Field-Effect Transistors. The Journal of Physical Chemistry Letters. 2: 841-5. PMID 26295616 DOI: 10.1021/Jz200265W  0.307
2011 Min SK, Cho Y, Kim KS. Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics. The Journal of Chemical Physics. 135: 244112. PMID 22225149 DOI: 10.1063/1.3671952  0.306
2011 Park SW, Kim CW, Lee JH, Shim G, Kim KS. Comparison of arsenic acid with phosphoric acid in the interaction with a water molecule and an alkali/alkaline-earth metal cation. The Journal of Physical Chemistry. A. 115: 11355-61. PMID 21923105 DOI: 10.1021/Jp2051245  0.302
2011 Cho Y, Min SK, Kim WY, Kim KS. The origin of dips for the graphene-based DNA sequencing device. Physical Chemistry Chemical Physics : Pccp. 13: 14293-6. PMID 21617796 DOI: 10.1039/C1Cp20760A  0.496
2011 Cho WJ, Cho Y, Min SK, Kim WY, Kim KS. Chromium porphyrin arrays as spintronic devices. Journal of the American Chemical Society. 133: 9364-9. PMID 21612202 DOI: 10.1021/Ja111565W  0.489
2011 Min SK, Kim WY, Cho Y, Kim KS. Fast DNA sequencing with a graphene-based nanochannel device. Nature Nanotechnology. 6: 162-5. PMID 21297626 DOI: 10.1038/Nnano.2010.283  0.483
2011 Kołaski M, Kumar A, Singh NJ, Kim KS. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory. Physical Chemistry Chemical Physics : Pccp. 13: 991-1001. PMID 21063580 DOI: 10.1039/C003008B  0.345
2011 Shin SY, Kim ND, Kim JG, Kim KS, Noh DY, Kim KS, Chung JW. Control of the π plasmon in a single layer graphene by charge doping Applied Physics Letters. 99: 82110. DOI: 10.1063/1.3630230  0.322
2011 Yang JW, Lee G, Kim JS, Kim KS. Gap Opening of Graphene by Dual FeCl3-Acceptor and K-Donor Doping Journal of Physical Chemistry Letters. 2: 2577-2581. DOI: 10.1021/Jz201098U  0.303
2011 Lee G, Kim KS, Cho K. Theoretical Study of the Electron Transport in Graphene with Vacancy and Residual Oxygen Defects after High-Temperature Reduction Journal of Physical Chemistry C. 115: 9719-9725. DOI: 10.1021/Jp111841W  0.316
2011 Cho Y, Choi YC, Kim KS. Graphene spin-valve device grown epitaxially on the Ni(111) substrate: A first principles study Journal of Physical Chemistry C. 115: 6019-6023. DOI: 10.1021/Jp111504Q  0.307
2011 Lee HM, Kim KS. Water trimer cation Theoretical Chemistry Accounts. 130: 543-548. DOI: 10.1007/S00214-011-1047-0  0.345
2010 Karthikeyan S, Lee HM, Kim KS. Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2−5 Journal of Chemical Theory and Computation. 6: 3190-3197. PMID 26616780 DOI: 10.1021/Ct100323F  0.3
2010 Geronimo I, Lee EC, Singh NJ, Kim KS. How Different are Electron-Rich and Electron-Deficient π Interactions? Journal of Chemical Theory and Computation. 6: 1931-4. PMID 26615922 DOI: 10.1021/Ct100182U  0.3
2010 Lee EC, Choi YC, Kim WY, Singh NJ, Lee S, Shim JH, Kim KS. A radical polymer as a two-dimensional organic half metal. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 12141-6. PMID 20839182 DOI: 10.1002/Chem.201000858  0.487
2010 Maity S, Dey A, Patwari GN, Karthikeyan S, Kim KS. 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. The Journal of Physical Chemistry. A. 114: 11347-52. PMID 20795721 DOI: 10.1021/Jp105439Y  0.316
2010 Han S, Singh NJ, Kang TY, Choi KW, Choi S, Baek SJ, Kim KS, Kim SK. Aromatic pi-pi interaction mediated by a metal atom: structure and ionization of the bis(eta(6)-benzene)chromium-benzene cluster. Physical Chemistry Chemical Physics : Pccp. 12: 7648-53. PMID 20523949 DOI: 10.1039/B923929D  0.301
2010 Hwang IC, Heo SW, Singh NJ, Lee JW, Chun Y, Baek SB, Jin KS, Ree M, Lee HC, Kim SB, Kim KS. Self-assembled thermally highly stable 1-dimensional proton arrays. The Journal of Physical Chemistry. B. 114: 7216-21. PMID 20446751 DOI: 10.1021/Jp101990F  0.304
2010 Lee HM, Kumar A, Kołaski M, Kim DY, Lee EC, Min SK, Park M, Choi YC, Kim KS. Comparison of cationic, anionic and neutral hydrogen bonded dimers. Physical Chemistry Chemical Physics : Pccp. 12: 6278-87. PMID 20405079 DOI: 10.1039/B925551F  0.307
2010 Kim WY, Kim KS. Tuning molecular orbitals in molecular electronics and spintronics. Accounts of Chemical Research. 43: 111-20. PMID 19769353 DOI: 10.1021/Ar900156U  0.519
2009 Choi YC, Kim WY, Lee HM, Kim KS. Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation. Journal of Chemical Theory and Computation. 5: 1216-23. PMID 26609712 DOI: 10.1021/Ct8003113  0.511
2009 Lee HM, Kim KS. Water Dimer Cation: Density Functional Theory vs Ab Initio Theory. Journal of Chemical Theory and Computation. 5: 976-981. PMID 26609606 DOI: 10.1021/Ct800506Q  0.307
2009 Guin M, Patwari GN, Karthikeyan S, Kim KS. A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation. Physical Chemistry Chemical Physics : Pccp. 11: 11207-12. PMID 20024389 DOI: 10.1039/B911640K  0.325
2009 Kim WY, Choi YC, Min SK, Cho Y, Kim KS. Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices. Chemical Society Reviews. 38: 2319-33. PMID 19623353 DOI: 10.1039/B820003C  0.497
2009 Karthikeyan S, Kim KS. Structure, stability, thermodynamic properties, and IR spectra of the protonated water decamer H+(H2O)10. Journal of Physical Chemistry A. 113: 9237-9242. PMID 19618910 DOI: 10.1021/Jp9042182  0.309
2009 Kim DY, Singh NJ, Lee HM, Kim KS. Hydrogen-release mechanisms in lithium amidoboranes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5598-604. PMID 19370741 DOI: 10.1002/Chem.200900092  0.305
2009 Cho Y, Kim WY, Kim KS. Effect of electrodes on electronic transport of molecular electronic devices. The Journal of Physical Chemistry. A. 113: 4100-4. PMID 19284720 DOI: 10.1021/Jp810467Q  0.512
2009 Karthikeyan S, Kim KS. Structure, stability, thermodynamic properties and IR spectra of the protonated water cluster H+(H2O)9 Molecular Physics. 107: 1169-1176. DOI: 10.1080/00268970902784900  0.327
2009 Lee JY, Hong BH, Kim WY, Min SK, Kim Y, Jouravlev MV, Bose R, Kim KS, Hwang IC, Kaufman LJ, Wong CW, Kim P. Near-field focusing and magnification through self-assembled nanoscale spherical lenses Nature. 460: 498-501. DOI: 10.1038/Nature08173  0.469
2009 Lee HM, Anick DJ, Kim KS. Structures of Tri-, Tetra-, and Hexahydrated Hydride Anion Clusters International Journal of Quantum Chemistry. 109: 1820-1826. DOI: 10.1002/Qua.21977  0.322
2008 Kim WY, Kim KS. Prediction of very large values of magnetoresistance in a graphene nanoribbon device Nature Nanotechnology. 3: 408-412. PMID 18654564 DOI: 10.1038/Nnano.2008.163  0.512
2008 Karthikeyan S, Singh JN, Park M, Kumar R, Kim KS. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations. Journal of Chemical Physics. 128: 244304-244304. PMID 18601329 DOI: 10.1063/1.2943671  0.324
2008 Lee HM, Kim KS. Hydrogen detachment of the hydrated hydrohalogen acids upon attaching an excess electron. Journal of Chemical Physics. 128: 104310. PMID 18345891 DOI: 10.1063/1.2834217  0.313
2008 Lee HM, Kolaski M, Kim KS. Photodissociation of Hydrated Hydrogen Iodide Clusters Chemphyschem. 9: 567-571. PMID 18286552 DOI: 10.1002/Cphc.200700771  0.305
2008 Kumar A, Kołaski M, Kim KS. Ground state structures and excited state dynamics of pyrrole-water complexes: ab initio excited state molecular dynamics simulations. The Journal of Chemical Physics. 128: 034304. PMID 18205495 DOI: 10.1063/1.2822276  0.32
2008 Min SK, Lee EC, Lee HM, Kim DY, Kim D, Kim KS. Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes. Journal of Computational Chemistry. 29: 1208-21. PMID 18074343 DOI: 10.1002/Jcc.20880  0.328
2008 Kim WY, Kim KS. Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory Journal of Computational Chemistry. 29: 1073-1083. PMID 18072178 DOI: 10.1002/Jcc.20865  0.532
2008 Kołaski M, Lee HM, Pak C, Kim KS. Charge-transfer-to-solvent-driven dissolution dynamics of I- (H2O)2-5 upon excitation: excited-state ab initio molecular dynamics simulations. Journal of the American Chemical Society. 130: 103-12. PMID 18069831 DOI: 10.1021/Ja072427C  0.319
2008 Kim WY, Choi YC, Kim KS. Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices Journal of Materials Chemistry. 18: 4510-4521. DOI: 10.1039/B804359K  0.53
2007 Lee HM, Kim D, Singh NJ, Kołaski M, Kim KS. Hydrated hydride anion clusters. The Journal of Chemical Physics. 127: 164311. PMID 17979342 DOI: 10.1063/1.2778423  0.337
2007 Park M, Shin I, Singh NJ, Kim KS. Eigen and Zundel forms of small protonated water clusters: structures and infrared spectra. The Journal of Physical Chemistry. A. 111: 10692-702. PMID 17910422 DOI: 10.1021/Jp073912X  0.307
2007 Kim D, Lee EC, Kim KS, Tarakeshwar P. Cation-pi-anion interaction: a theoretical investigation of the role of induction energies. The Journal of Physical Chemistry. A. 111: 7980-6. PMID 17655210 DOI: 10.1021/Jp073337X  0.322
2007 Olleta AC, Lee HM, Kim KS. Ab initio study of hydrated potassium halides KX(H2O)1-6 (X=F,Cl,Br,I). Journal of Chemical Physics. 126: 144311-144311. PMID 17444716 DOI: 10.1063/1.2715565  0.327
2007 Lee EC, Kim D, Jurecka P, Tarakeshwar P, Hobza P, Kim KS. Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. The Journal of Physical Chemistry. A. 111: 3446-57. PMID 17429954 DOI: 10.1021/Jp068635T  0.334
2007 Choi YC, Lee HM, Kim WY, Kwon SK, Nautiyal T, Cheng DY, Vishwanathan K, Kim KS. How can we make stable linear monoatomic chains? Gold-cesium binary subnanowires as an example of a charge-transfer-driven approach to alloying. Physical Review Letters. 98: 076101. PMID 17359037 DOI: 10.1103/Physrevlett.98.076101  0.5
2007 KoÅ‚aski M, Lee HM, Choi YC, Kim KS, Tarakeshwar P, Miller DJ, Lisy JM. Structures, energetics, and spectra of aqua-cesium (I) complexes: an ab initio and experimental study. The Journal of Chemical Physics. 126: 074302. PMID 17328600 DOI: 10.1063/1.2426339  0.324
2007 Singh NJ, Lee HM, Suh SB, Kim KS. De novo design approach based on nanorecognition toward development of functional molecules/materials and nanosensors /nanodevices Pure and Applied Chemistry. 79: 1057-1075. DOI: 10.1351/Pac200779061057  0.316
2007 Kim WY, Kwon SK, Kim KS. Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena Physical Review B. 76. DOI: 10.1103/Physrevb.76.033415  0.454
2007 Lee HM, Odde S, Mhin BJ, Suh SB, Kim KS. Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron Molecular Physics. 105: 2577-2581. DOI: 10.1080/00268970701594021  0.315
2007 Wang Y, Kim J, Lee JY, Kim GH, Kim KS. Diameter- and length-dependent volume plasmon excitation of bismuth nanorods investigated by electron energy loss spectroscopy Chemistry of Materials. 19: 3912-3916. DOI: 10.1021/Cm070350L  0.301
2006 Kumar A, Park M, Huh JY, Lee HM, Kim KS. Hydration phenomena of sodium and potassium hydroxides by water molecules. The Journal of Physical Chemistry. A. 110: 12484-93. PMID 17091954 DOI: 10.1021/Jp063726B  0.316
2006 Diefenbach M, Kim KS. Spatial Structure of Au8: Importance of Basis Set Completeness and Geometry Relaxation Journal of Physical Chemistry B. 110: 21639-21642. PMID 17064119 DOI: 10.1021/Jp0649854  0.312
2006 Cheng D, Kim WY, Min SK, Nautiyal T, Kim KS. Magic structures and quantum conductance of silver nanowires. Physical Review Letters. 96: 096104. PMID 16606283 DOI: 10.1103/Physrevlett.96.096104  0.473
2006 Singh NJ, Yi HB, Min SK, Park M, Kim KS. Dissolution nature of cesium fluoride by water molecules. The Journal of Physical Chemistry. B. 110: 3808-15. PMID 16494440 DOI: 10.1021/Jp054859K  0.325
2006 Olleta AC, Lee HM, Kim KS. Ab initio study of hydrated sodium halides NaX(H2O)(1-6) (X=F, Cl, Br, and I). Journal of Chemical Physics. 124: 24321-24321. PMID 16422597 DOI: 10.1063/1.2147283  0.327
2005 Kołaski M, Lee HM, Pak C, Dupuis M, Kim KS. Ab initio molecular dynamics simulations of an excited state of X(-)(H(2)O)(3) (X = Cl, I) complex. The Journal of Physical Chemistry. A. 109: 9419-23. PMID 16866390 DOI: 10.1021/Jp0512816  0.301
2005 Lee HM, Diefenbach M, Suh SB, Tarakeshwar P, Kim KS. Why the hydration energy of Au+ is larger for the second water molecule than the first one: skewed orbitals overlap. Journal of Chemical Physics. 123: 74328-74328. PMID 16229591 DOI: 10.1063/1.2000256  0.325
2005 Veerman A, Lee HM, Kim KS. Dissolution nature of the lithium hydroxide by water molecules. Journal of Chemical Physics. 123: 84321. PMID 16164305 DOI: 10.1063/1.2010470  0.321
2005 Choi YC, Kim WY, Park KS, Tarakeshwar P, Kim KS, Kim TS, Lee JY. Role of molecular orbitals of the benzene in electronic nanodevices. The Journal of Chemical Physics. 122: 094706. PMID 15836161 DOI: 10.1063/1.1858851  0.573
2005 Lee EC, Hong BH, Lee JY, Kim JC, Kim D, Kim Y, Tarakeshwar P, Kim KS. Substituent effects on the edge-to-face aromatic interactions. Journal of the American Chemical Society. 127: 4530-7. PMID 15783237 DOI: 10.1021/Ja037454R  0.324
2005 Lee HM, Min SK, Lee EC, Min JH, Odde S, Kim KS. Hydrated copper and gold monovalent cations: Ab initio study. The Journal of Chemical Physics. 122: 064314. PMID 15740379 DOI: 10.1063/1.1849134  0.312
2005 Manojkumar TK, Cui C, Kim KS. Theoretical insights into the mechanism of acetylcholinesterase‐catalyzed acylation of acetylcholine Journal of Computational Chemistry. 26: 606-611. PMID 15739192 DOI: 10.1002/Jcc.20199  0.31
2005 Manojkumar TK, Kim D, Kim KS. Theoretical studies on hydroquinone-benzene clusters. The Journal of Chemical Physics. 122: 14305. PMID 15638657 DOI: 10.1063/1.1824893  0.318
2005 Kim WY, Nautiyal T, Youn SJ, Kim KS. Anomalous behavior of mercury in one dimension: Density-functional calculations Physical Review B. 71. DOI: 10.1103/Physrevb.71.113104  0.489
2005 Pak C, Lee HM, Kim JC, Kim D, Kim KS. Theoretical Investigation of Normal to Strong Hydrogen Bonds Structural Chemistry. 16: 187-202. DOI: 10.1007/S11224-005-4445-X  0.306
2004 Odde S, Lee HM, Kołaski M, Mhin BJ, Kim KS. Dissolution of a base (RbOH) by water clusters. Journal of Chemical Physics. 121: 4665-4670. PMID 15332898 DOI: 10.1063/1.1779573  0.321
2004 Lee HM, Tarkeshwar P, Kim KS. Structures, energetics, and spectra of hydrated hydroxide anion clusters. Journal of Chemical Physics. 121: 4657-4664. PMID 15332897 DOI: 10.1063/1.1779566  0.308
2004 Park J, Kołaski M, Lee HM, Kim KS. Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: ab initio study. The Journal of Chemical Physics. 121: 3108-16. PMID 15291621 DOI: 10.1063/1.1772353  0.327
2004 Odde S, Mhin BJ, Lee S, Lee HM, Kim KS. Dissociation chemistry of hydrogen halides in water Journal of Chemical Physics. 120: 9524-9535. PMID 15267964 DOI: 10.1063/1.1711596  0.343
2004 Manojkumar TK, Choi HS, Hong BH, Tarakeshwar P, Kim KS. p-benzoquinone-benzene clusters as potential nanomechanical devices: a theoretical study. Journal of Chemical Physics. 121: 841-846. PMID 15260614 DOI: 10.1063/1.1760745  0.316
2004 Odde S, Pak C, Lee HM, Kim KS, Mhin BJ. Aqua dissociation nature of cesium hydroxide. The Journal of Chemical Physics. 121: 204-8. PMID 15260538 DOI: 10.1063/1.1757438  0.334
2004 Park JM, Cho J, Kim KS. Atomic structure and energetics of adsorbed water on the NaCl(001) surface Physical Review B. 69: 233403. DOI: 10.1103/Physrevb.69.233403  0.307
2004 Lee HM, Kim KS. Solvent rearrangement for an excited electron of the iodide-water pentamer Molecular Physics. 102: 2485-2489. DOI: 10.1080/0026897042000274982  0.322
2004 Kim Y, Jung YM, Kim SB, Hong BH, Kim KS, Park S. Mechanistic Study on Electrochemical Reduction of Calix[4]quinone in Acetonitrile Containing Water§ The Journal of Physical Chemistry B. 108: 4927-4936. DOI: 10.1021/Jp049864N  0.301
2004 Lee H, Tarakeshwar P, Park J, Kolaski, Yoon Y, Yi H, Kim WY, Kim K. Insights into the Structures, Energetics, and Vibrations of Monovalent Cation-(Water)1-6 Clusters † Journal of Physical Chemistry A. 108: 2949-2958. DOI: 10.1021/Jp0369241  0.518
2004 Hoffmann A, Sebastiani D, Sugiono E, Yun S, Kim KS, Spiess HW, Schnell I. Solvent molecules trapped in supramolecular organic nanotubes: A combined solid-state NMR and DFT study Chemical Physics Letters. 388: 164-169. DOI: 10.1016/J.Cplett.2004.02.098  0.306
2003 Geng WT, Kim KS. Structural, electronic, and magnetic properties of a ferromagnetic semiconductor: Co-doped TiO 2 rutile Physical Review B. 68: 125203. DOI: 10.1103/Physrevb.68.125203  0.3
2003 Nautiyal T, Youn SJ, Kim KS. Effect of dimensionality on the electronic structure of Cu, Ag, and Au Physical Review B. 68: 33407. DOI: 10.1103/Physrevb.68.033407  0.302
2003 Yi H, Duan X, Lee JY, Lee HM, Li X, Kim KS. Theoretical study of photoinduced electron transfer from tetramethylethylene to tetracyanoethylene Journal of Chemical Physics. 119: 8854-8863. DOI: 10.1063/1.1613252  0.407
2003 Lee HM, Suh SB, Kim KS. Solvent rearrangement for an excited electron of I−(H2O)6: Analog to structural rearrangement of e−(H2O)6 Journal of Chemical Physics. 119: 7685-7692. DOI: 10.1063/1.1607960  0.339
2003 Lee HM, Lee S, Kim KS. Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5 Journal of Chemical Physics. 119: 187-194. DOI: 10.1063/1.1576757  0.317
2003 Lee HM, Suh SB, Kim KS. Water heptamer with an excess electron: Ab initio study Journal of Chemical Physics. 118: 9981-9986. DOI: 10.1063/1.1571515  0.326
2003 Manojkumar TK, Choi HS, Tarakeshwar P, Kim KS. Ab initio studies of neutral and anionic p-benzoquinone–water clusters Journal of Chemical Physics. 118: 8681-8686. DOI: 10.1063/1.1566741  0.321
2003 Lee JY, Mhin BJ, Kim KS. New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux Journal of Physical Chemistry A. 107: 3577-3579. DOI: 10.1021/Jp027426F  0.403
2003 Kim D, Hu S, Tarakeshwar P, Kim KS, Lisy JM. Cation-π interactions: A theoretical investigation of the interaction of metallic and organic cations with alkenes, arenes, and heteroarenes Journal of Physical Chemistry A. 107: 1228-1238. DOI: 10.1021/Jp0224214  0.315
2002 Kim KS, Suh SB, Kim JC, Hong BH, Lee EC, Yun S, Tarakeshwar P, Lee JY, Kim Y, Ihm H, Kim HG, Lee JW, Kim JK, Lee HM, Kim D, et al. Assembling phenomena of calix[4]hydroquinone nanotube bundles by one-dimensional short hydrogen bonding and displaced pi-pi stacking. Journal of the American Chemical Society. 124: 14268-79. PMID 12440926 DOI: 10.1021/Ja0259786  0.426
2002 Kim KS, Kim D, Lee JY, Tarakeshwar P, Oh KS. Catalytic mechanism of enzymes: preorganization, short strong hydrogen bond, and charge buffering. Biochemistry. 41: 5300-6. PMID 11955080 DOI: 10.1021/Bi0255118  0.419
2002 Hong BH, Lee JY, Lee CW, Kim JC, Bae SC, Kim KS. Self-assembled arrays of organic nanotubes with infinitely long one-dimensional H-bond chains. Journal of the American Chemical Society. 123: 10748-9. PMID 11674012 DOI: 10.1021/Ja016526G  0.373
2002 Lee HM, Kim KS. Ab initio study of superoxide anion-water clusters O-2(-) (H2O)(n=1-5) Molecular Physics. 100: 875-879. DOI: 10.1080/00268970110099594  0.328
2002 Lee HM, Kim KS. Structure, electronic properties, and vibrational spectra of the water octamer with an extra electron: Ab initio study Journal of Chemical Physics. 117: 706-708. DOI: 10.1063/1.1483855  0.321
2002 Lee HM, Kim D, Kim KS. Structures, spectra, and electronic properties of halide-water pentamers and hexamers, X−(H2O)5,6 (X=F,Cl,Br,I): Ab initio study Journal of Chemical Physics. 116: 5509-5520. DOI: 10.1063/1.1453960  0.348
2002 Cho J, Oh D, Kim KS, Kleinman L. Adsorption structure of 1,4-cyclohexadiene on Si(001) The Journal of Chemical Physics. 116: 3800-3804. DOI: 10.1063/1.1448293  0.3
2002 Hu S, Kim J, Tarakeshwar P, Kim KS. Insights into the Nature of SiH4−BH3 Complex: Theoretical Investigation of New Mechanistic Pathways Involving SiH3• and BH4• Radicals Journal of Physical Chemistry A. 106: 6817-6822. DOI: 10.1021/Jp025580W  0.325
2002 Tarakeshwar P, Kim KS. Comparison of the nature of π and conventional H-bonds: a theoretical investigation Journal of Molecular Structure. 615: 227-238. DOI: 10.1016/S0022-2860(02)00221-1  0.309
2001 Tarakeshwar P, Choi HS, Kim KS. Olefinic vs Aromatic π−H Interaction: A Theoretical Investigation of the Nature of Interaction of First-row Hydrides with Ethene and Benzene Journal of the American Chemical Society. 123: 3323-3331. PMID 11457068 DOI: 10.1021/Ja0013531  0.306
2001 Lee JY, Kim KS, Mhin BJ. Intramolecular charge transfer of π-conjugated push–pull systems in terms of polarizability and electronegativity Journal of Chemical Physics. 115: 9484-9489. DOI: 10.1063/1.1413986  0.393
2001 Lee HM, Suh SB, Kim KS. Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study Journal of Chemical Physics. 114: 10749-10756. DOI: 10.1063/1.1374926  0.337
2001 Lee HM, Kim KS. Structures and spectra of iodide–water clusters I−(H2O)n=1–6: An ab initio study Journal of Chemical Physics. 114: 4461-4471. DOI: 10.1063/1.1345511  0.31
2001 Tarakeshwar P, Kim KS, Djafari S, Buchhold K, Reimann B, Barth H-, Brutschy B. Ab initio studies of π-water tetramer complexes: Evolution of optimal structures, binding energies, and vibrational spectra of π-(H2O)n (n=1–4) complexes Journal of Chemical Physics. 114: 4016-4024. DOI: 10.1063/1.1343903  0.328
2001 Lee HM, Suh SB, Lee JY, Tarakeshwar P, Kim KS. Erratum: “Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer” [J. Chem. Phys. 112, 9759 (2000)] Journal of Chemical Physics. 114: 3343-3343. DOI: 10.1063/1.1343077  0.307
2001 Tarakeshwar P, Kim KS, Brutschy B. σ to π conformational transition: Interactions of the water trimer with π systems Journal of Chemical Physics. 114: 1295-1305. DOI: 10.1063/1.1332991  0.333
2001 Park I, Cho K, Lee S, Kim KS, Joannopoulos JD. Ab initio atomistic dynamical study of an excess electron in water Computational Materials Science. 21: 291-300. DOI: 10.1016/S0927-0256(01)00152-5  0.328
2000 Kim KS, Tarakeshwar P, Lee JY. Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies Chemical Reviews. 100: 4145-4185. PMID 11749343 DOI: 10.1021/Cr990051I  0.398
2000 Oh KS, Cha SS, Kim DH, Cho HS, Ha NC, Choi G, Lee JY, Tarakeshwar P, Son HS, Choi KY, Oh BH, Kim KS. Role of catalytic residues in enzymatic mechanisms of homologous ketosteroid isomerases. Biochemistry. 39: 13891-6. PMID 11076530 DOI: 10.1021/Bi001629H  0.427
2000 Kim KS, Oh KS, Lee JY. Catalytic role of enzymes: Short strong H-bond-induced partial proton shuttles and charge redistributions Proceedings of the National Academy of Sciences of the United States of America. 97: 6373-6378. PMID 10841545 DOI: 10.1073/Pnas.97.12.6373  0.42
2000 Lee HM, Suh SB, Lee JY, Tarakeshwar P, Kim KS. Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer Journal of Chemical Physics. 112: 9759-9772. DOI: 10.1063/1.481613  0.425
2000 Tarakeshwar P, Kim KS, Brutschy B. Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies Journal of Chemical Physics. 112: 1769-1781. DOI: 10.1063/1.480774  0.322
2000 Buchhold K, Reimann B, Djafari S, Barth H-, Brutschy B, Tarakeshwar P, Kim KS. Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation Journal of Chemical Physics. 112: 1844-1858. DOI: 10.1063/1.480748  0.302
2000 Riehn C, Buchhold K, Reimann B, Djafari S, Barth H-, Brutschy B, Tarakeshwar P, Kim KS. van der Waals isomers and ionic reactivity of the cluster system para-chlorofluorobenzene/methanol Journal of Chemical Physics. 112: 1170-1177. DOI: 10.1063/1.480670  0.317
2000 Lee JY, Suh SB, Kim KS. Polyenes vs polyynes: Efficient π-frame for nonlinear optical pathways Journal of Chemical Physics. 112: 344-348. DOI: 10.1063/1.480656  0.411
2000 Majumdar D, Kim G, Kim J, Oh KS, Lee JY, Kim KS, Choi WY, Lee S, Kang M, Mhin BJ. Ab initio investigations on the HOSO2+O2→SO3+HO2 reaction Journal of Chemical Physics. 112: 723-730. DOI: 10.1063/1.480605  0.414
2000 Majumdar D, Kim J, Kim KS. Charge transfer to solvent (CTTS) energies of small X−(H2O)n=1–4 (X=F, Cl, Br, I) clusters: Ab initio study Journal of Chemical Physics. 112: 101-105. DOI: 10.1063/1.480565  0.302
2000 Lee JY, Kim J, Lee HM, Tarakeshwar P, Kim KS. Structures, vibrational frequencies, and infrared spectra of the hexa-hydrated benzene clusters Journal of Chemical Physics. 113: 6160-6168. DOI: 10.1063/1.1308553  0.412
2000 Suh SB, Lee HM, Kim J, Lee JY, Kim KS. Vibrational spectra and electron detachment energy of the anionic water hexamer Journal of Chemical Physics. 113: 5273-5277. DOI: 10.1063/1.1290018  0.443
2000 Kim J, Lee HM, Suh SB, Majumdar D, Kim KS. Comparative ab initio study of the structures, energetics and spectra of X−⋅(H2O)n=1–4 [X=F, Cl, Br, I] clusters Journal of Chemical Physics. 113: 5259-5272. DOI: 10.1063/1.1290016  0.323
2000 Mhin BJ, Chang WY, Lee JY, Kim KS. Ab initio study of peroxyacetic nitric anhydride and peroxyacetyl radical: Characteristic infrared band of peroxyacetyl radical Journal of Physical Chemistry A. 104: 2613-2617. DOI: 10.1021/Jp993396D  0.401
1999 Hong BH, Lee JY, Cho SJ, Yun S, Kim KS. 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. The Journal of Organic Chemistry. 64: 5661-5665. PMID 11674636 DOI: 10.1021/Jo990755S  0.377
1999 Kim J, Lee JY, Oh KS, Park JM, Lee S, Kim KS. Quantum-mechanical probabilistic structure of the water dimer with an excess electron Physical Review A. 59: R930-R933. DOI: 10.1103/Physreva.59.R930  0.412
1999 Kim J, Suh SB, Kim KS. Water dimer to pentamer with an excess electron: Ab initio study Journal of Chemical Physics. 111: 10077-10087. DOI: 10.1063/1.480326  0.342
1999 Tarakeshwar P, Choi HS, Lee SJ, Lee JY, Kim KS, Ha T, Jang JH, Lee JG, Lee H. A theoretical investigation of the nature of the π-H interaction in ethene–H2O, benzene–H2O, and benzene–(H2O)2 Journal of Chemical Physics. 111: 5838-5850. DOI: 10.1063/1.479879  0.419
1999 Kim J, Majumdar D, Lee HM, Kim KS. Structures And Energetics Of The Water Heptamer : Comparison With The Water Hexamer And Octamer Journal of Chemical Physics. 110: 9128-9134. DOI: 10.1063/1.478834  0.327
1999 Baik J, Kim J, Majumdar D, Kim KS. Structures, energetics, and spectra of fluoride–water clusters F−(H2O)n, n=1–6: Ab initio study Journal of Chemical Physics. 110: 9116-9127. DOI: 10.1063/1.478833  0.314
1999 Tarakeshwar P, Kim KS, Brutschy B. Fluorobenzene⋯water and difluorobenzene⋯water systems: An ab initio investigation Journal of Chemical Physics. 110: 8501-8512. DOI: 10.1063/1.478758  0.313
1999 Tarakeshwar P, Kim KS. A Theoretical Investigation of Benzene−AlX3 and Ethene−AlX3 (X = H, F, Cl) Interactions Journal of Physical Chemistry A. 103: 9116-9124. DOI: 10.1021/Jp992019Y  0.312
1999 Tarakeshwar P, Lee SJ, Lee JY, Kim KS. Ab Initio Study of Benzene−BX3 (X = H, F, Cl) Interactions Journal of Physical Chemistry B. 103: 184-191. DOI: 10.1021/Jp9833810  0.404
1998 Choi HS, Suh SB, Cho SJ, Kim KS. Ionophores and receptors using cation-pi interactions: collarenes. Proceedings of the National Academy of Sciences of the United States of America. 95: 12094-12099. PMID 9770445 DOI: 10.1073/Pnas.95.21.12094  0.304
1998 Kim J, Kim KS. Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies Journal of Chemical Physics. 109: 5886-5895. DOI: 10.1063/1.477211  0.319
1998 Tarakeshwar P, Lee SJ, Lee JY, Kim KS. Benzene-hydrogen halide interactions: Theoretical studies of binding energies, vibrational frequencies, and equilibrium structures Journal of Chemical Physics. 108: 7217-7223. DOI: 10.1063/1.476139  0.452
1998 Tarakeshwar P, Lee JY, Kim KS. Role of Lewis Acid(AlCl3)−Aromatic Ring Interactions in Friedel−Craft's Reaction: An ab Initio Study Journal of Physical Chemistry A. 102: 2253-2255. DOI: 10.1021/Jp9807322  0.4
1997 Lee S, Kim J, Lee SJ, Kim KS. Novel Structures For The Excess Electron State Of The Water Hexamer And The Interaction Forces Governing The Structures Physical Review Letters. 79: 2038-2041. DOI: 10.1103/Physrevlett.79.2038  0.329
1997 Lee JY, Kim KS. Relationship between spectral intensities and nonlinear optical properties Journal of Chemical Physics. 107: 6515-6520. DOI: 10.1063/1.474894  0.406
1997 Lee JY, Mhin BJ, Kim KS. Roles of central and terminal carbon atoms in infrared and Raman intensities of polyenes: Analysis of atomic polar and polarizability tensors Journal of Chemical Physics. 107: 4881-4885. DOI: 10.1063/1.474850  0.389
1997 Lee JY, Lee SJ, Kim KS. Raman intensities of C=C stretching vibrational frequencies of polyenes: Nodal mode analysis Journal of Chemical Physics. 107: 4112-4117. DOI: 10.1063/1.474788  0.37
1997 Kim J, Park JM, Oh KS, Lee JY, Lee S, Kim KS. Structure, vertical electron-detachment energy, and O–H stretching frequencies of e+(H2O)12 Journal of Chemical Physics. 106: 10207-10214. DOI: 10.1063/1.474106  0.436
1997 Kim KS, Cho SJ, Oh KS, Son JS, Kim J, Lee JY, Lee SJ, Lee S, Chang †Y, ,† SC, ,‡ TH, and BL,, Lee I. Theoretical Studies of Regioselectivity of myo-Inositol Derivatives: Importance of Solvent Dielectric Constants Journal of Physical Chemistry A. 101: 3776-3783. DOI: 10.1021/Jp9633097  0.394
1997 Cho SJ, Cui C, Lee JY, Park JK, Suh SB, Park J, Kim BH, Kim KS. N-Protonation vs O-Protonation in Strained Amides: Ab InitioStudy The Journal of Organic Chemistry. 62: 4068-4071. DOI: 10.1021/Jo962063Z  0.37
1997 Kim KS, Lee S, Kim J, Lee JY. Molecular Cluster Bowl To Enclose a Single Electron Journal of the American Chemical Society. 119: 9329-9330. DOI: 10.1021/Ja9712377  0.38
1997 Kim KS, Lee JY, Choi HS, Kim J, Jang JH. Quantum mechanical probabilistic structure of the benzene-water complex Chemical Physics Letters. 265: 497-502. DOI: 10.1016/S0009-2614(96)01473-X  0.43
1996 Kim KS, Park I, Lee S, Cho K, Lee JY, Kim J, Joannopoulos JD. The nature of a wet electron. Physical Review Letters. 76: 956-959. PMID 10061594 DOI: 10.1103/Physrevlett.76.956  0.388
1996 Lee S, Lee SJ, Lee JY, Kim J, Kim KS, Park I, Cho K, Joannopoulos JD. Ab initio study of water hexamer anions Chemical Physics Letters. 254: 128-134. DOI: 10.1016/0009-2614(96)00300-4  0.441
1995 Kim J, Lee JY, Lee S, Mhin BJ, Kim KS. Harmonic vibrational frequencies of the water monomer and dimer: Comparison of various levels of ab initio theory Journal of Chemical Physics. 102: 310-317. DOI: 10.1063/1.469404  0.394
1995 Kim J, Lee S, Cho SJ, Mhin BJ, Kim KS. Structures, Energetics, And Spectra Of Aqua-Sodium(I) : Thermodynamic Effects And Nonadditive Interactions Journal of Chemical Physics. 102: 839-849. DOI: 10.1063/1.469199  0.335
1995 Lee JY, Hahn O, Lee SJ, Mhin BJ, Lee MS, Kim KS. Vibrational Spectra Of All-Trans-1,3,5,7-Octatetraene The Journal of Physical Chemistry. 99: 2262-2266. DOI: 10.1021/J100008A006  0.339
1995 Lee JY, Hahn O, Lee SJ, Choi HS, Shim H, Mhin BJ, Kim KS. 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 The Journal of Physical Chemistry. 99: 1913-1918. DOI: 10.1021/J100007A020  0.37
1995 Lee JY, Lee SJ, Choi HS, Cho SJ, Kim KS, Ha T. Ab initio study of the complexation of benzene with ammonium cations Chemical Physics Letters. 232: 67-71. DOI: 10.1016/0009-2614(94)01330-X  0.413
1994 Mhin BJ, Kim J, Lee S, Lee JY, Kim KS. What is the global minimum energy structure of the water hexamer? The importance of nonadditive interactions Journal of Chemical Physics. 100: 4484-4486. DOI: 10.1063/1.466279  0.423
1994 Kim KS, Lee JY, Lee SJ, Ha T, Kim DH. On Binding Forces between Aromatic Ring and Quaternary Ammonium Compound Journal of the American Chemical Society. 116: 7399-7400. DOI: 10.1021/Ja00095A050  0.336
1994 Lee SJ, Mhin BJ, Cho SJ, Lee JY, Kim KS. Ab initio studies of the conformations of methylamine and ethylenediamine: interaction forces affecting the structural stability The Journal of Physical Chemistry. 98: 1129-1134. DOI: 10.1021/J100055A014  0.423
1994 Kim J, Mhin BJ, Lee SJ, Kim KS. Entropy-driven structures of the water octamer Chemical Physics Letters. 219: 243-246. DOI: 10.1016/0009-2614(94)87052-7  0.303
1992 Kim KS, Mhin BJ, Choi U, Lee K. Ab initio studies of the water dimer using large basis sets: The structure and thermodynamic energies Journal of Chemical Physics. 97: 6649-6662. DOI: 10.1063/1.463669  0.318
1991 Kim KS, Kim HS, Jang JH, Kim HS, Mhin B, Xie Y, Schaefer HF. Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima Journal of Chemical Physics. 94: 2057-2062. DOI: 10.1063/1.459927  0.345
1991 Mhin BJ, Kim HS, Kim HS, Yoon CW, Kim KS. Ab initio studies of the water hexamer: near degenerate structures Chemical Physics Letters. 176: 41-45. DOI: 10.1016/0009-2614(91)90007-V  0.315
1987 Kim KS, Clementi E. Hydration structures and energetics of phospholipid Journal of Computational Chemistry. 8: 57-66. DOI: 10.1002/Jcc.540080108  0.437
1986 Kim K, Dupuis M, Lie G, Clementi E. Revisiting small clusters of water molecules Chemical Physics Letters. 131: 451-456. DOI: 10.1016/0009-2614(86)80564-4  0.479
1986 Swaminathan PK, Vercauteren DP, Kim KS, Clementi E. Interaction of phospholipids (Lysophosphatidylethanolamines) with water and sodium cation Journal of Biological Physics. 14: 49-56. DOI: 10.1007/Bf01858693  0.637
1986 KIM KS, CLEMENTI E. ChemInform Abstract: Energetics and Hydration Structures of a Solvated Gramicidin A Transmembrane Channel for K+and Na+Cations. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198601063  0.43
1985 Kim KS, Vercauteren DP, Welti M, Chin S, Clementi E. Interaction of K+ ion with the solvated gramicidin A transmembrane channel. Biophysical Journal. 47: 327-35. PMID 2579687 DOI: 10.1016/S0006-3495(85)83923-0  0.612
1985 Kim KS, Clementi E. Energetics and hydration structures of a solvated gramicidin A transmembrane channel for potassium and sodium cations Journal of the American Chemical Society. 107: 5504-5513. DOI: 10.1021/Ja00305A030  0.43
1985 Kim KS, Nguyen HL, Swaminathan PK, Clementi E. Sodium(1+) and potassium(1+) ion transport through a solvated gramicidin A transmembrane channel: molecular dynamics studies using parallel processors The Journal of Physical Chemistry. 89: 2870-2876. DOI: 10.1021/J100259A033  0.422
1985 Kim KS, Clementi E. Energetics and pattern analysis of crystals of proflavine deoxydinucleoside phosphate complex Journal of the American Chemical Society. 107: 227-234. DOI: 10.1002/Chin.198519070  0.411
1984 Hoffmann MR, Laidig WD, Kim KS, Fox DJ, Schaefer HF. Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3 Journal of Chemical Physics. 80: 338-343. DOI: 10.1063/1.446452  0.625
1984 Hoffmann MR, Laidig WD, Kim KS, Fox DJ, Schaefer HFI. Electronic Symmetry Breaking In Polyatomic Molecules. Multiconfiguration Self-Consistent Field Study Of The Cyclopropenyl Radical C3H3 Cheminform. 15. DOI: 10.1002/Chin.198415078  0.603
1983 Kim KS, Corongiu G, Clementi E. Networks of water molecules in a proflavine deoxydinucleoside phosphate complex. Journal of Biomolecular Structure & Dynamics. 1: 263-85. PMID 6400874 DOI: 10.1080/07391102.1983.10507439  0.471
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