Browse "Dept. of Chemistry(화학과)" by Subject EFFECTIVE CORE POTENTIALS
Showing results 43 to 92 of 92
KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package Kim, Inkoo; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.34, no.1, pp.179 - 187, 2013-01 |
| Ligand non-innocence allows isolation of a neutral and terminal niobium nitride Senthil, Shuruthi; Kwon, Seongyeon; Im, Hoyoung; Gau, Michael R.; Baik, Mu-Hyun; Mindiola, Daniel J., CHEMICAL COMMUNICATIONS, v.58, no.84, pp.11795 - 11798, 2022-10 |
| Mechanism of Redox-Active Ligand-Assisted Nitrene-Group Transfer in a Zr-IV Complex: Direct Ligand-to-Ligand Charge Transfer Preferred Ghosh, Soumya; Baik, Mu-Hyun, CHEMISTRY-A EUROPEAN JOURNAL, v.21, no.4, pp.1780 - 1789, 2015-01 |
| Mechanistic studies on the hydroxylation of methane by methane monooxygenase Baik, Mu-Hyun; Newcomb, M; Friesner, RA; Lippard, SJ, CHEMICAL REVIEWS, v.103, no.6, pp.2385 - 2419, 2003-06 |
| Mechanistic study of styrene aziridination by iron(iv) nitrides Crandell, Douglas W.; Munoz, Salvador B., III; Smith, Jeremy M.; Baik, Mu-Hyun, CHEMICAL SCIENCE, v.9, no.45, pp.8542 - 8552, 2018-12 |
| 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 |
| Nickel-Carbon Bond Oxygenation with Green Oxidants via High-Valent Nickel Species Hu, Chi-Herng; Kim, Seoung-Tae; Baik, Mu-Hyun; Mirica, Liviu M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.145, no.20, pp.11161 - 11172, 2023-05 |
| Oxidatively induced reactivity in Rh(iii)-catalyzed 7-azaindole synthesis: insights into the role of the silver additive Ryu, Ho; Pudasaini, Bimal; Cho, Dasol; Hong, Sungwoo; Baik, Mu-Hyun, CHEMICAL SCIENCE, v.13, no.36, pp.10707 - 10714, 2022-08 |
| Palladium-Catalyzed Divergent Arylation of Triazolopyridines: A Computational Study AbuSalim, Deyaa I.; Hong, Sungwoo; Baik, Mu-Hyun, CHEMISTRY-AN ASIAN JOURNAL, v.13, no.17, pp.2505 - 2510, 2018-09 |
| Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them Ryu, Ho; Park, Jiyong; Kim, Hong Ki; Park, Ji Young; Kim, Seoung Tae; Baik, Mu-Hyun, ORGANOMETALLICS, v.37, no.19, pp.3228 - 3239, 2018-10 |
| Rationally Designing Regiodivergent Dipolar Cycloadditions: Frontier Orbitals Show How To Switch between [5+3] and [4+2] Cycloadditions Baek, Seung-yeol; Lee, Ju Young; Ko, Donguk; Baik, Mu-Hyun; Yoo, Eun Jeong, ACS CATALYSIS, v.8, no.7, pp.6353 - 6361, 2018-07 |
| Redox Properties of Tanaka's Water Oxidation Catalyst: Redox Noninnocent Ligands Dominate the Electronic Structure and Reactivity Ghosh, Soumya; Baik, Mu-Hyun, INORGANIC CHEMISTRY, v.50, no.13, pp.5946 - 5957, 2011-07 |
| Relay detection of Zn2+ and S2- by a quinoline-based fluorescent chemosensor in aqueous media and zebrafish Hwang, Suh Mi; Yun, Dongju; Lee, Hyojin; Kim, Mingeun; Lim, Mi Hee; Kim, Ki-Tae; Kim, Cheal, DYES AND PIGMENTS, v.165, pp.264 - 272, 2019-06 |
| Ring-Slippage and Multielectron Redox Properties of Fe/Ru/Os-Bis(arene) Complexes: Does Hapticity Change Really Cause Potential Inversion? Lord, Richard L.; Schauer, Cynthia K.; Schultz, Franklin A.; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.133, no.45, pp.18234 - 18242, 2011-11 |
| Scope and Mechanistic Studies on the Ruthenium-Catalyzed Multicomponent Deaminative C-H Coupling Reaction of Phenols with Aldehydes and Enamines for the Formation of Xanthene and Dioxacyclic Derivatives Pannilawithana, Nuwan; Son, Mina; Hwang, Donghun; Baik, Mu-Hyun; Yi, Chae S., ACS CATALYSIS, v.13, no.13, pp.9051 - 9063, 2023-06 |
| Scorpionate Catalysts for Coupling CO2 and Epoxides to Cyclic Carbonates: A Rational Design Approach for Organocatalysts Hong, Mannkyu; Kim, Yoseph; Kim, Hyejin; Cho, Hee Jin; Baik, Mu-Hyun; Kim, Youngjo, JOURNAL OF ORGANIC CHEMISTRY, v.83, no.16, pp.9370 - 9380, 2018-08 |
| Selective ring expansion and C-H functionalization of azulenes Park, Sangjune; Kim, Cheol-Eui; Jeong, Jinhoon; Ryu, Ho; Maeng, Chanyoung; Kim, Dongwook; Baik, Mu-Hyun; et al, NATURE COMMUNICATIONS, v.14, no.1, 2023-12 |
| Spin-Orbit and Electron Correlation Effects on the Structure of EF(3) (E = I, At, and Element 117) Kim, Hyoseok; Choi, Yoon Jeong; Lee, Yoon Sup, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.50, pp.16021 - 16029, 2008-12 |
| Spin-orbit and relativistic effects on structures and stabilities of group 17 fluorides EF3 (E = I, At, and element 117): Relativity induced stability for the D-3h structure of (117)F-3 Bae, C; Han, YK; Lee, Yoon Sup, JOURNAL OF PHYSICAL CHEMISTRY A, v.107, no.6, pp.852 - 858, 2003-02 |
| Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods Kim, In-Koo; Park, Young-Choon; Kim, Hyung-Jun; Lee, Yoon-Sup, CHEMICAL PHYSICS, v.395, no.1, pp.115 - 121, 2012-02 |
| Spin-orbit density functional theory calculations for (X = F, Cl, Br and I) molecules Cho, WK; Choi, YJ; Lee, Yoon Sup, MOLECULAR PHYSICS, v.103, no.15-16, pp.2117 - 2122, 2005-08 |
| Spin-orbit density functional theory calculations for heavy metal monohydrides Choi, YJ; Lee, Yoon Sup, JOURNAL OF CHEMICAL PHYSICS, v.119, no.4, pp.2014 - 2019, 2003-07 |
| Spin-orbit effects calculated by a configuration interaction method using determinants of two-component molecular spinors: Test calculations on Rn and TlH Kim, M.C.; Lee, S.Y.; Lee, Yoon Sup, CHEMICAL PHYSICS LETTERS, v.253, no.3-4, pp.216 - 222, 1996-05 |
| Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au-2, TlH and Tl-2 Lee, HS; Han, YK; Kim, MC; Bae, CB; Lee, Yoon Sup, CHEMICAL PHYSICS LETTERS, v.293, no.1-2, pp.97 - 102, 1998-08 |
| Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method Han, YK; Bae, C; Lee, Yoon Sup; Lee, SY, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.19, no.13, pp.1526 - 1533, 1998-10 |
| 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 |
| Spin-orbit effects on the transactinide p-block element monohydrides MH (M=element 113-118) Han, YK; Bae, C; Son, SK; Lee, Yoon Sup, JOURNAL OF CHEMICAL PHYSICS, v.112, no.6, pp.2684 - 2691, 2000-02 |
| STRUCTURE AND VIBRATIONAL PROPERTIES OF METHANETHIOLATE ADSORBED ON SILVER LEE, SB; KIM, K; KIM, MS; OH, WS; Lee, Yoon Sup, JOURNAL OF MOLECULAR STRUCTURE, v.296, no.1-2, pp.5 - 13, 1993-07 |
| Structures of RgF(n), (Rg = Xe, Rn, and element 118; n = 2, 4) calculated by two-component spin-orbit methods. A spin-orbit induced isomer of (118)F-4 Han, YK; Lee, Yoon Sup, JOURNAL OF PHYSICAL CHEMISTRY A, v.103, no.8, pp.1104 - 1108, 1999-02 |
| Studying Regioisomer Formation in the Pd-Catalyzed Fluorination of Cyclic Vinyl Triflates: Evidence for in situ Ligand Modification Ye, Yuxuan; Kim, Seoung-Tae; King, Ryan P.; Baik, Mu-Hyun; Buchwald, Stephen L., ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.62, no.15, 2023-04 |
| Switching Chemoselectivity Based on the Ring Size: How to Make Ring-Fused Indoles Using Transition-Metal-Mediated Cross-Coupling Kim, Jang-Yeop; Lee, Woojong; Kang, Hyung-Joon; Jeon, Tae-Hong; Baik, Mu-Hyun; Cho, Cheon-Gyu, ACS CATALYSIS, v.11, no.20, pp.12821 - 12832, 2021-10 |
| Switching the Enantioselectivity in Catalytic [4+1] Cycloadditions by Changing the Metal Center: Principles of Inverting the Stereochemical Preference of an Asymmetric Catalysis Revealed by DFT Calculations Mazumder, Shivnath; Crandell, Douglas W.; Lord, Richard L.; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.136, no.26, pp.9414 - 9423, 2014-07 |
| The convergence of spin-orbit configuration interaction calculations for TlH and (113)H Choi, YJ; Han, YK; Lee, Yoon Sup, JOURNAL OF CHEMICAL PHYSICS, v.115, no.8, pp.3448 - 3453, 2001-08 |
| The effect of one valence electron: Contrasting (PNP)Ni(CO) with (PNP)Ni(NO) to understand the half-bent NINO unit Fullmer, Benjamin C.; Pink, Maren; Fan, Hongjun; Yang, Xiaofan; Baik, Mu-Hyun; Caulton, Kenneth G., INORGANIC CHEMISTRY, v.47, no.9, pp.3888 - 3892, 2008-05 |
| The mechanism of selective catalytic reduction of NOx on Cu-SSZ-13-a computational study Crandell, Douglas W.; Zhu, Haiyang; Yang, Xiaofan; Hochmuth, John; Baik, Mu-Hyun, DALTON TRANSACTIONS, v.46, no.2, pp.369 - 377, 2017 |
| The Mechanism of Water Oxidation Catalysis Promoted by [tPyRU(IV)=O](2)L3+ : A Computational Study Yang, Xiaofan; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.130, no.48, pp.16231 - 16240, 2008-12 |
| The spin-orbit energy estimated from two-component spin-orbit calculations as correction terms for the Gaussian-2 (G2) theory Cho, WK; Choi, YJ; Lee, Yoon Sup, MOLECULAR PHYSICS, v.103, no.6-8, pp.925 - 929, 2005 |
| The unusual hydridicity of a cobalt bound Si-H moiety Kim, Jin; Kim, Yujeong; Sinha, Indranil; Park, Koeun; Kim, Sun Hee; Lee, Yunho, CHEMICAL COMMUNICATIONS, v.52, no.60, pp.9367 - 9370, 2016 |
| Theoretical investigation of the metal-metal interaction in dimolybdenum complexes with bridging hydride and methyl ligands Baik, Mu-Hyun; Friesner, RA; Parkin, G, POLYHEDRON, v.23, no.17, pp.2879 - 2900, 2004-11 |
| Theoretical studies of diiron(II) complexes that model features of the dioxygen-activating centers in non-heme diiron enzymes Baik, Mu-Hyun; Lee, D; Friesner, RA; Lippard, SJ, ISRAEL JOURNAL OF CHEMISTRY, v.41, no.3, pp.173 - 186, 2001 |
| 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 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 for the molecules containing superheavy elements: Spin-orbit effects for (117)H, (113)H, and (113)F Han, YK; Bae, C; Lee, Yoon Sup, JOURNAL OF CHEMICAL PHYSICS, v.110, no.18, pp.8969 - 8975, 1999-05 |
| Two-component calculations of spin-orbit effects for a van der Waals molecule Rn-2 Han, YK; Bae, C; Lee, Yoon Sup, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.72, no.2, pp.139 - 143, 1999-03 |
| Two-Electron Redox Energetics in Ligand-Bridged Dinuclear Molybdenum and Tungsten Complexes Lord, Richard L.; Schultz, Franklin A.; Baik, Mu-Hyun, INORGANIC CHEMISTRY, v.49, no.10, pp.4611 - 4619, 2010-05 |
| Ultra-Stable Titanium Carbide MXene Functionalized with Heterocyclic Aromatic Amines Yun, Hwajin; Chae, Yoonjeong; Kim, Eunji; Kim, Hong Ki; Jang, Sukhyeun; Baik, Mu-Hyun; Ahn, Chi Won; et al, ADVANCED FUNCTIONAL MATERIALS, v.32, no.49, 2022-12 |
| Understanding intermolecular C-F bond activation by a transient titanium neopentylidyne: experimental and theoretical studies on the competition between 1,2-CF bond addition and [2+2]-cycloaddition/beta-fluoride elimination Fan, Hongjun; Fout, Alison R.; Bailey, Brad C.; Pink, Maren; Baik, Mu-Hyun; Mindiola, Daniel J., DALTON TRANSACTIONS, v.42, no.12, pp.4163 - 4174, 2013 |
| Understanding Intrinsically Irreversible, Non-Nernstian, Two-Electron Redox Processes: A Combined Experimental and Computational Study of the Electrochemical Activation of Platinum(IV) Antitumor Prodrugs McCormick, Meghan C.; Keijzer, Karlijn; Polavarapu, Abhigna; Schultz, Franklin A.; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.136, no.25, pp.8992 - 9000, 2014-06 |
| Unraveling innate substrate control in site-selective palladium-catalyzed C-H heterocycle functionalization Choi, Hwanho; Min, Minsik; Peng, Qian; Kang, Dahye; Paton, Robert S.; Hong, Sungwoo, CHEMICAL SCIENCE, v.7, no.6, pp.3900 - 3909, 2016-05 |
| What difference one double bond makes: Electronic structure of saturated and unsaturated n-heterocyclic carbene ligands in Grubbs 2nd generation-type catalysts Lord, Richard L.; Wang, Huijun; Vieweger, Mario; Baik, Mu-Hyun, JOURNAL OF ORGANOMETALLIC CHEMISTRY, v.691, no.24-25, pp.5505 - 5512, 2006-12 |
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