Browse "CH-Journal Papers(저널논문)" by Subject AB-INITIO
Showing results 1 to 55 of 55
| An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis Distasio, Robert A., Jr.; Steele, Ryan P.; Rhee, Young Min; Shao, Yihan; Head-Gordon, Martin, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.5, pp.839 - 856, 2007-04 |
| Arginine zwitterion is more stable than the canonical form when solvated by a water molecule Im, Suk; Jang, Sung-Woo; Lee, Sungyul; Lee, Yonghoon; Kim, Bongsoo, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.40, pp.9767 - 9770, 2008-10 |
| Aromatic pi-pi interaction mediated by a metal atom: structure and ionization of the bis(eta(6)-benzene)chromium-benzene cluster Han, Song-Hee; Singh, N. Jiten; Kang, Tae-Yeon; Choi, Kyo-Won; Choi, Sun-Young; Baek, Sun-Jong; Kim, Kwang S.; et al, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.12, no.27, pp.7648 - 7653, 2010 |
| Bifunctional binding of cisplatin to DNA: Why does cisplatin form 1,2-intrastrand cross-links with AG but not with GA? Mantri, Yogita; Lippard, Stephen J.; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.16, pp.5023 - 5030, 2007-04 |
| Capturing transient structures in the elimination reaction of haloalkane in solution by transient X-ray diffraction Lee, Jae-Hyuk; Kim, Tae-Kyu; Kim, Joong-Han; Kong, Qingyu; Cammarata, Marco; Lorenc, Maciej; Wulff, Michael; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.130, no.18, pp.5834 - 5834, 2008-05 |
| cis-{Pt(NH3)(2)(L)}(2+/+) (L = Cl, H2O, NH3) binding to purines and CO: Does pi-back-donation play a role? Baik, Mu-Hyun; Friesner, RA; Lippard, SJ, INORGANIC CHEMISTRY, v.42, no.26, pp.8615 - 8617, 2003-12 |
| Computational study of the binding of Cu(II) to Alzheimer's amyloid-beta peptide: Do A beta 42 and A beta 40 bind copper in identical fashion? Mantri, Yogita; Fioroni, Marco; Baik, Mu-Hyun, JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v.13, no.8, pp.1197 - 1204, 2008-11 |
| Coverage dependence of glycine adsorption on the Ge(100)-2 x 1 surface Kachian, JS; Jung, S; Kim, Sehun; Bent, SF, SURFACE SCIENCE, v.605, no.7-8, pp.760 - 769, 2011-04 |
| Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes with mu(3)-eta(2):eta(2):eta(2)-C-60 bonding mode Kim, Kyoung Hoon; Jung, Jaehoon; Park, Bo Keun; Han, Young-Kyu; Park, Joon Taik, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.6, pp.1100 - 1106, 2007-04 |
| Density functional theory calculations for simple prototypes of perfluorocarbons: neutral and anionic c-C4F8 and 2-C4F8 Choi, Heechol; Park, Young Choon; Lee, Yoon Sup; Baeck, Kyoung Koo, JOURNAL OF FLUORINE CHEMISTRY, v.146, pp.46 - 52, 2013-02 |
| Density functional theory in classical explicit solvents: Mean-field QM/MM method for simulating solid-liquid interfaces Jang, Taehwan; Paik, Dooam; Shin, Seung-Jae; Kim, Hyungjun, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.43, no.4, pp.476 - 483, 2022-04 |
| Density-functional calculations of defect formation energies using supercell methods: Defects in diamond Shim, J; Lee, Eok Kyun; Lee, YJ; Nieminen, RM, PHYSICAL REVIEW B, v.71, no.3, 2005-01 |
| Determining the charge distribution and the direction of bond cleavage with femtosecond anisotropic x-ray liquidography Heo, Jun; Kim, Jong Goo; Choi, Eun Hyuk; Ki, Hosung; Ahn, Doo-Sik; Kim, Jungmin; Lee, Seonggon; et al, NATURE COMMUNICATIONS, v.13, no.1, 2022-01 |
| Dynamics of Br(2Pj) Formation in the Photodissociation of Bromobenzene Paul, Dababrata; Kim, Hyun Kook; Hong, Kiryong; Kim, Tae Kyu, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.32, no.2, pp.659 - 663, 2011-02 |
| Effects of intramolecular basis set superposition error on conformational energy difference of 1,2-difluoroethane and 1,2-dimethoxyethane Han, YK; Kim, KH; Son, SK; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.23, no.9, pp.1267 - 1271, 2002 |
| Femtosecond Wavepacket Dynamics Reveals the Molecular Structures in the Excited (S-1) and Cationic (D-0) States Kim, Junggil; Woo, Kyung Chul; Kim, Sang Kyu, JOURNAL OF PHYSICAL CHEMISTRY A, v.125, no.30, pp.6629 - 6635, 2021-08 |
| First-order correction for bond energy applied to polar molecules: Alkali halides, alkali cyanides, LiCH(3), and CH(3)F Lee, Dong-ki; Lee, Yoon Sup; Hagebaum-Reignier, D.; Jeung, Gwang-Hi, CHEMICAL PHYSICS, v.327, no.2-3, pp.406 - 414, 2006-09 |
| First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on Compression Twinning Deformation Processes Kim, Won June; Han, Kyeong Hwan; Lee, Young Joo; Kim, Hyungjun; Lee, Eok Kyun, METALS AND MATERIALS INTERNATIONAL, v.24, no.4, pp.720 - 729, 2018-07 |
| Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory Woo, Jeheon; Kim, Seonghwan; Kim, Woo Youn, JOURNAL OF PHYSICAL CHEMISTRY A, v.127, no.17, pp.3883 - 3893, 2023-05 |
| Heavy-element effect on the splitting of the A(2)Pi state of the LiRg (Rg = Ar, Kr and Xe) complexes Park, SJ; Lee, Yoon Sup; Jeung, GH, CHEMICAL PHYSICS LETTERS, v.325, no.5-6, pp.678 - 682, 2000-08 |
| Homolytic 1,5-transfer of chiral organosilicon groups from an enoxy oxygen to an alkoxy oxygen - implications for mechanism Horvat, SM; Kim, Sung Gak; Schiesser, CH, CHEMICAL COMMUNICATIONS, pp.1182 - 1183, 2003-05 |
| Hydrogen transfer between ligands: A density functional study of the rearrangement of M(eta(6)-C7H8)(2) into M(eta(7)-C7H7)(eta(5)-C7H9) [M = Mo, Mo+, Zr] Herbert, BJ; Baik, Mu-Hyun; Green, JC, ORGANOMETALLICS, v.23, no.11, pp.2658 - 2669, 2004-05 |
| Insights into the structures, energetics, and vibrations of monovalent cation-(Water)(1-6) clusters Lee, HM; Tarakeshwar, P; Park, J; Kolaski, MR; Yoon, YJ; Yi, HB; Kim, Woo Youn; et al, JOURNAL OF PHYSICAL CHEMISTRY A, v.108, no.15, pp.2949 - 2958, 2004-04 |
| Ionization spectroscopy of a DNA base: Vacuum-ultraviolet mass-analyzed threshold ionization spectroscopy of jet-cooled thymine Choi, KW; Lee, JH; Kim, Sangkyu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.45, pp.15674 - 15675, 2005-11 |
| Iridium-Catalyzed Chemo-, Diastereo-, and Enantioselective Allyl-Allyl Coupling: Accessing All Four Stereoisomers of (E)-1-Boryl-Substituted 1,5-Dienes by Chirality Pairing Jung, Yongsuk; Yoo, Seok Yeol; Jin, Yonghoon; You, Jaehyun; Han, Seungcheol; Yu, Jeongwoo; Park, Yoonsu; et al, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.62, no.13, 2023-03 |
| Low-lying states of Tl-2 calculated by the configuration interaction methods based upon relativistic effective core potentials and two-component spinors Kim, MC; Lee, HS; Lee, Yoon Sup; Lee, SY, JOURNAL OF CHEMICAL PHYSICS, v.109, no.21, pp.9384 - 9390, 1998-12 |
| Microsolvation of Lysine by Water: Computational Study of Stabilized Zwitterion Hwang, Tae-Kyu; Eom, Ga-Young; Choi, Min-Seo; Jang, Sung-Woo; Kim, Ju-Young; Lee, Sungyul; Lee, Yonghoon; et al, JOURNAL OF PHYSICAL CHEMISTRY B, v.115, no.33, pp.10147 - 10153, 2011-08 |
| Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms Lee, Dong-ki; Lim, Ivan S.; Lee, Yoon Sup; Hagebaum-Reignier, Denis; Jeung, Gwang-Hi, JOURNAL OF CHEMICAL PHYSICS, v.126, no.24, pp.105 - 113, 2007-06 |
| Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation Choi, YC; Kim, Woo Youn; Lee, HM; Kim, KS, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.5, pp.1216 - 1223, 2009-05 |
| Nonplanarity of adenine: Vibrational transition moment angle studies in helium nanodroplets Choi, Myong Yong; Dong, Feng; Han, Sang Woo; Miller, Roger E., JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.31, pp.7185 - 7190, 2008-08 |
| On the consistent definition of spin-orbit effects calculated by relativistic effective core potentials with one-electron spin-orbit operators: Comparison of spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4 Han, YK; Bae, C; Lee, Yoon Sup, JOURNAL OF CHEMICAL PHYSICS, v.110, no.19, pp.9353 - 9359, 1999-05 |
| Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes Paranthaman, Selvarengan; Moon, Jiwon; Kim, Joonghan; Kim, Dong Eon; Kim, Tae Kyu, JOURNAL OF PHYSICAL CHEMISTRY A, v.120, no.13, pp.2128 - 2134, 2016-04 |
| Photodissociation Dynamics of Thiophenol-d(1): The Nature of Excited Electronic States along the S-D Bond Dissociation Coordinate Lim, Jeong Sik; Choi, Heechol; Lim, Ivan S.; Park, Seong Byung; Lee, Yoon Sup; Kim, Sangkyu, JOURNAL OF PHYSICAL CHEMISTRY A, v.113, no.39, pp.10410 - 10416, 2009-10 |
| Photodissociation reaction of 1,2-diiodoethane in solution: A theoretical and X-ray diffraction study Kong, Qingyu; Kim, Joonghan; Lorenc, M; Kim, Tae Kyu; Ihee, Hyotcherl; Wulff, M, JOURNAL OF PHYSICAL CHEMISTRY A, v.109, no.45, pp.10451 - 10458, 2005-11 |
| pi(radical)-pi(radical) bonding interactions generated by halogen oxidation of zirconium(IV) redox-active ligand complexes Ketterer, Nicole A.; Fan, Hongjun; Blackmore, Karen J.; Yang, Xiaofan; Ziller, Joseph W.; Baik, Mu-Hyun; Heyduk, Alan F., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.130, no.13, pp.4364 - 4374, 2008-04 |
| Probe of I(2Pj) atoms using two-photon resonant four-wave mixing spectroscopy following the 266-nm photodissociations of various alkyl and perfluoroalkyl iodides Lee, Kyoung-Seok; Lee, Keon Woo; Lee, Sang Kuk; Jung, Kyung Hoon; Kim, Tae Kyu, JOURNAL OF MOLECULAR SPECTROSCOPY, v.249, no.1, pp.43 - 50, 2008-05 |
| Quantum Chemical Evaluation of Ionic Nonlinear Optical Chromophores and Crystals Considering the Counteranion Effects Kim, Jong-Taek; Kwon, O-Pil; Jazbinsek, Mojca; Park, Young-Choon; Seo, Jung-In; Lee, Yoon-Sup, JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.47, pp.23535 - 23542, 2011-12 |
| Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction Casanova, David; Rhee, Young Min; Head-Gordon, Martin, JOURNAL OF CHEMICAL PHYSICS, v.128, no.16, 2008-04 |
| Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells Jeon, Jiwon; Park, Young-Choon; Han, Sang Soo; Goddard, William A., III; Lee, Yoon-Sup; Kim, Hyung-Jun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.24, pp.4285 - 4290, 2014-12 |
| Real-Time Observation of Nonadiabatic Bifurcation Dynamics at a Conical Intersection Woo, Kyung Chul; Kang, Do Hyung; Kim, Sang-Kyu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.139, no.47, pp.17152 - 17158, 2017-11 |
| Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations Lee, Dong-Ki; Lim, Ivan S.; Lee, Yoon Sup; Jeung, Gwang-Hi, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, v.271, no.1-3, pp.22 - 29, 2008-04 |
| Solvent-mediated tautomerization of purine: single to quadruple proton transfer Ahn, DS; Lee, S; Kim, Bongsoo, CHEMICAL PHYSICS LETTERS, v.390, no.4-6, pp.384 - 388, 2004-06 |
| Spectroscopic constants of Pb and Eka-lead compounds: comparison of different approaches Liu, Wenjian; van Wuellen, Christoph; Han, Young Kyu; Choi, Yoon Jeong; Lee, Yoon Sup, ADVANCES IN QUANTUM CHEMISTRY, VOL 39: NEW PERSPECTIVES IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT 1 BOOK SERIES: ADVANCES IN QUANTUM CHEMISTRY, v.39, pp.355 - 1, 2001 |
Spin-orbit Effects on the Structure of Haloiodomethane Cations CH2XI+ (X=F, Cl, Br, and I) Kim, Hyoseok; Park, Young Choon; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp.775 - 782, 2014-03 |
| Structures and isomerization of neutral and zwitterion serine-water clusters: Computational study Jeon, IS; Ahn, DS; Park, SW; Lee, S; Kim, Bongsoo, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.101, no.1, pp.55 - 66, 2005-01 |
| Structures and isomerization of serine in aqueous solution: Computational study Jeon, IS; Ahn, DS; Park, SW; Lee, S; Kim, Sangkyu, CHEMICAL PHYSICS LETTERS, v.403, no.1-3, pp.72 - 76, 2005-02 |
| Structures and N -> Si bond characters of 1-fluorosilatrane and the silatranyl cation Lee, HS; Bae, C; Do, Youngkyu; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.23, no.2, pp.215 - 220, 2002-02 |
| The effect of gas adsorption on the field emission mechanism of carbon nanotubes Kim, C; Choi, YS; Lee, SM; Park, Joon Taik; Kim, Bongsoo; Lee, YH, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.124, no.33, pp.9906 - 9911, 2002-08 |
| Theoretical study of cisplatin binding to purine bases: Why does cisplatin prefer guanine over adenine? Baik, Mu-Hyun; Friesner, RA; Lippard, SJ, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.125, no.46, pp.14082 - 14092, 2003-11 |
| Theoretical study of the electronic states of the Rb-2 molecule Park, SJ; Suh, SW; Lee, Yoon Sup; Jeung, GH, JOURNAL OF MOLECULAR SPECTROSCOPY, v.207, no.2, pp.129 - 135, 2001-06 |
| Theoretical study on the stability of N-glycosyl bonds: Why does N7-platination not promote depurination? Baik, Mu-Hyun; Friesner, RA; Lippard, SJ, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.124, no.16, pp.4495 - 4503, 2002-04 |
| Two Component Calculations of Pt(2) With Relativistic Effective Core Potential Including Spin-Orbit Operator Lee, Dong-Ki; Jeung, Gwang-Hi; Lee, Yoon Sup, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.109, no.9, pp.1975 - 1983, 2009-08 |
| Ultrafast electron diffraction and structural dynamics: Transient intermediates in the elimination reaction of C2F4I2 Ihee, Hyotcherl; Goodson, BM; Srinivasan, R; Lobastov, VA; Zewail, AH, JOURNAL OF PHYSICAL CHEMISTRY A, v.106, no.16, pp.4087 - 4103, 2002-04 |
| uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding Kim, Minho; Kim, Won June; Gould, Timothy; Lee, Eok Kyun; Lebegue, Sebastien; Kim, Hyungjun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.142, no.5, pp.2346 - 2354, 2020-02 |
| Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices Kim, Woo Youn; Choi, YC; Kim, KS, JOURNAL OF MATERIALS CHEMISTRY, v.18, no.38, pp.4510 - 4521, 2008 |
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