Browse "CH-Journal Papers(저널논문)" by Subject DENSITY-FUNCTIONAL THEORY
Showing results 52 to 89 of 89
| On the pH Dependent Behavior of the Firefly Bioluminescence: Protein Dynamics and Water Content in the Active Pocket Kim, Hyun Woo; Rhee, Young Min, JOURNAL OF PHYSICAL CHEMISTRY B, v.117, no.24, pp.7260 - 7269, 2013-06 |
| One-photon mass-analyzed threshold ionization spectroscopy of CH2BrI: Extensive bending progression, reduced steric effect, and spin-orbit effect in the cation Lee, M; Kim, H; Lee, Yoon Sup; Kim, MS, JOURNAL OF CHEMICAL PHYSICS, v.123, no.2, 2005-07 |
| Optical Nature and Binding Energetics of Fluorescent Fluoride Sensor Bis(bora)calix[4]arene and Design Strategies of Its Homologues Jin, Jaehyeok; Park, Ji Young; Lee, Yoon Sup, JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.42, pp.24324 - 24334, 2016-10 |
| Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn, JOURNAL OF CHEMICAL PHYSICS, v.145, no.22, 2016-12 |
| Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid Choi, Sunghwan; Kwon, Oh Kyoung; Kim, Jaewook; Kim, Woo Youn, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.37, no.24, pp.2193 - 2201, 2016-09 |
| Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF Park, Kiyoung; Li, Ning; Kwak, Yeonju; Srnec, Martin; Bell, Caleb B.; Liu, Lei V.; Wong, Shaun D.; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.139, no.20, pp.7062 - 7070, 2017-05 |
| Phosphorescence Color Tuning of Cyclometalated Iridium Complexes by o-Carborane Substitution Kim, Tae-Won; Kim, Hyung-Jun; Lee, Kang-Mun; Lee, Yoon-Sup; Lee, Min-Hyung, INORGANIC CHEMISTRY, v.52, no.1, pp.160 - 168, 2013-01 |
| 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 |
| pi-pi Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations Seo, Jung-In; Kim, Inkoo; Lee, Yoon Sup, CHEMICAL PHYSICS LETTERS, v.474, no.1-3, pp.101 - 106, 2009-05 |
| 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 |
| Prediction of the Reduction Potential of tris(2,2 '-bipyridinyl) Iron(III/II) Derivatives Kim, Hyungjun; Park, Joungwon; Lee, Yoon-Sup, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.36, no.1, pp.33 - 41, 2015-01 |
| Proton as the simplest of all catalysts for [2+2] cycloadditions: DFT study of acid-catalyzed imine metathesis Burland, MC; Meyer, TY; Baik, Mu-Hyun, JOURNAL OF ORGANIC CHEMISTRY, v.69, no.19, pp.6173 - 6184, 2004-09 |
| Purely organic phosphorescent organic light emitting diodes using alkyl modified phenoselenazine Kim, Cho Long; Jeong, Jinhoon; Jang, Ho Jin; Lee, Kyung Hyung; Kim, Seoung-Tae; Baik, Mu-Hyun; Lee, Jun Yeob, JOURNAL OF MATERIALS CHEMISTRY C, v.9, no.26, pp.8233 - 8238, 2021-07 |
| Quantum chemical analysis of salen-aluminum complexes for organic light emitting diodes Kim, Hyoseok; Lee, Yoon Sup, CHEMICAL PHYSICS LETTERS, v.585, pp.143 - 148, 2013-10 |
| 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 |
| 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 |
| Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods Rhee, Young Min; Head-Gordon, Martin, JOURNAL OF PHYSICAL CHEMISTRY A, v.111, no.24, pp.5314 - 5326, 2007-06 |
| Spin Crossover-Coupled Electron Transfer of [M(tacn)(2)](3+/2+) Complexes (tacn=1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni) Lord, Richard L.; Schultz, Franklin A.; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.17, pp.6189 - 6197, 2009-05 |
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 |
| Strong Spin-Orbit Coupling Facilitates C-H Activation in the Reactions of Os+ with CH3F: Theoretical Investigations Kim, Joonghan; Hong, Kiryong; Kim, Hyun Kook; Lee, Yoon Sup; Kim, Tae Kyu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.2, pp.1087 - 1092, 2013-02 |
| Structural determination of large molecules through the reassembly of optimized fragments Lee, Jung-Goo; Lee, Yoon Sup; Roland, Christopher, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v.27, no.3, pp.364 - 375, 2008-10 |
| Structure of the photodissociation products of CCl4, CBr4, and CI4 in solution studied by DFT and ab initio calculations Kong, QY; Wulff, M; Bratos, S; Vuilleumier, R; Kim, J; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.110, no.38, pp.11178 - 11187, 2006-09 |
| Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms Ryu, Seol; Kang, Jeewon; Han, Young-Kyu; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.32, no.10, pp.3614 - 3617, 2011-10 |
| Study of adsorption and decomposition of H2O on Ge(100) Jung, SJ; Lee, JY; Hong, S; Kim, Sehun, JOURNAL OF PHYSICAL CHEMISTRY B, v.109, no.51, pp.24445 - 24449, 2005-12 |
| Surface overgrowth on gold nanoparticles modulating high-energy facets for efficient electrochemical CO2 reduction Choi, Woong; Park, Joon Woo; Park, Woonghyeon; Jung, Yousung; Song, Hyunjoon, NANOSCALE, v.13, no.34, pp.14346 - 14353, 2021-09 |
| Synthesis, structure, and electronic properties of monomeric and dimeric trispyrazolylborate platinum(II) hydride complexes Reinartz, S; Baik, Mu-Hyun; White, PS; Brookhart, M; Templeton, JL, INORGANIC CHEMISTRY, v.40, no.18, pp.4726 - 4732, 2001-08 |
| Terahertz Phonon Modes of Highly Efficient Electro-optic Phenyltriene OH1 Crystals Kim, Jongtaek; Lee, Seung-Heon; Lee, Seung-Chul; Jazbinsek, Mojca; Miyamoto, Katsuhiko; Omatsu, Takashige; Lee, Yoon Sup; et al, JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.42, pp.24360 - 24369, 2016-10 |
| The Electronic Structure of [Mn(V)=O]: What is the Connection between Oxyl Radical Character, Physical Oxidation State, and Reactivity? Ashley, Daniel Charles; Baik, Mu-Hyun, ACS CATALYSIS, v.6, no.10, pp.7202 - 7216, 2016-10 |
| The Mechanism of Guanine Alkylation by Nitrogen Mustards: A Computational Study Polavarapu, Abhigna; Stillabower, Jacob A.; Stubblefield, Skyler G. W.; Taylor, William M.; Baik, Mu-Hyun, JOURNAL OF ORGANIC CHEMISTRY, v.77, no.14, pp.5914 - 5921, 2012-07 |
| Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Trivedi, Ravi Kumar; Chakraborty, Brahmananda; Churchill, David G., COMPUTATIONAL AND THEORETICAL CHEMISTRY, v.1217, 2022-11 |
| 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 for solvent effect on the potential energy surface for the double proton transfer in formic acid dimer and formamidine dimer Lim, JH; Lee, Eok Kyun; Kim, Y, JOURNAL OF PHYSICAL CHEMISTRY A, v.101, no.12, pp.2233 - 2239, 1997-03 |
| 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 Reaction of Ti(+) with Acetone and the Role of Intersystem Crossing Kim, Joonghan; Kim, Tae Kyu; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.113, no.42, pp.11382 - 11389, 2009-10 |
| 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-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 |
| 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 |
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