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Showing results 1 to 60 of 74

1	All-solid-state disordered LiTiS2 pseudocapacitor Whiteley, Justin M.; Hafner, Simon; Han, Sang Sub; Kim, Seul Cham; Le, Viet-Duc; Ban, Chunmei; Kim, Yong Hyun; et al, JOURNAL OF MATERIALS CHEMISTRY A, v.5, no.30, pp.15661 - 15668, 2017-08
2	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
3	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
4	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
5	Atomic structure of B-related defects and B diffusion in Si predoped with P impurities Moon, CY; Kim, YS; Chang, Kee-Joo, PHYSICAL REVIEW B, v.69, no.8, pp.085208 - 085208, 2004-02
6	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
7	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
8	Chemical bonding and diffusion of B dopants in C-predoped Si Jwa, Sanghun; Bang, Junhyeok; Chang, Kee-Joo, PHYSICAL REVIEW B, v.80, no.7, pp.075206 - 075206, 2009-08
9	Chemical bonding effect of Ge atoms on B diffusion in Si Bang, J; Kang, J; Lee, WJ; Chang, Kee-Joo; Kim, H, PHYSICAL REVIEW B, v.76, pp.064118 - 064118, 2007-08
10	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
11	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
12	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
13	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
14	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
15	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
16	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
17	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
18	Diversity of hole-trap centers due to small polarons and bipolarons in Ca-doped BiFeO3: Origin of electrochromism Lee, Jounghee; Nahm, Ho-Hyun; Kim, Yong-Hyun, PHYSICAL REVIEW B, v.101, no.1, 2020-01
19	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
20	Effects of interface bonding and defects on boron diffusion at Si/SiO2 interface Kim, Geun-Myeong; Oh, Young Jun; Chang, Kee-Joo, JOURNAL OF APPLIED PHYSICS, v.114, no.22, pp.223705 - 223705, 2013-12
21	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
22	Electronic structure and transport properties of hydrogenated graphene and graphene nanoribbons Choe, D. H.; Bang, Junhyeok; Chang, Kee-Joo, NEW JOURNAL OF PHYSICS, v.12, pp.125005, 2010-12
23	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
24	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
25	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
26	First-principles study of the atomic structure of B-related defects in crystalline Si predoped with phosphorus Moon, CY; Kim, YS; Chang, Kee-Joo, PHYSICA B-CONDENSED MATTER, v.340, pp.561 - 564, 2003-12
27	First-principles study of the segregation of boron dopants near the interface between crystalline Si and amorphous SiO2 Oh, Young-Jun; Noh, Hyeon-Kyun; Chang, Kee-Joo, PHYSICA B-CONDENSED MATTER, v.407, no.15, pp.2989 - 2992, 2012-08
28	First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO(2) Anatase Nanosheets Kang, J; Wei, SH; Zhu, K; Kim, Yong-Hyun, JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.11, pp.4909 - 4915, 2011-03
29	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
30	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
31	Hole doping effect on ferromagnetism in Mn-doped ZnO nanowires Tsogbadrakh, N; Choi, Eun-Ae; Lee, Woo-Jin; Chang, Kee-Joo, CURRENT APPLIED PHYSICS, v.11, pp.236 - 240, 2011-03
32	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
33	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
34	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
35	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
36	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
37	Large organic molecule chemisorption on the SiC(0001) surface Boudrioua, O.; Yang, H.; Sonnet, Ph.; Stauffer, L.; Mayne, A. J.; Comtet, G.; Dujardin, G.; et al, PHYSICAL REVIEW B, v.85, no.3, 2012-01
38	Light-Induced Peroxide Formation in ZnO: Origin of Persistent Photoconductivity Kang, Youngho; Nahm, Ho-Hyun; Han, Seungwu, SCIENTIFIC REPORTS, v.6, 2016-10
39	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
40	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
41	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
42	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
43	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
44	O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis Han, Myung-Joon; Ozaki, T; Yu, J, PHYSICAL REVIEW B, v.73, pp.102 - 107, 2006-01
45	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
46	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
47	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
48	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
49	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
50	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
51	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
52	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
53	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
54	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
55	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
56	Retardation of boron diffusion in SiGe alloy Bang, Junhyeok; Kim, Hanchul; Kang, Joongoo; Lee, Woo-Jin; Chang, Kee-Joo, PHYSICA B-CONDENSED MATTER, v.401, pp.196 - 199, 2007-12
57	Self-catalyzed hydrogenation and dihydrogen adsorption on titanium carbide nanoparticles Zhao, YF; Dillon, AC; Kim, Yong-Hyun; Heben, MJ; Zhang, SB, CHEMICAL PHYSICS LETTERS, v.425, no.4-6, pp.273 - 277, 2006-07
58	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
59	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
60	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

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