Browse "CH-Journal Papers(저널논문)" by Subject DENSITY-FUNCTIONAL THEORY
Showing results 1 to 60 of 89
| 2023 Roadmap on molecular modelling of electrochemical energy materials Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K. Y.; Cai, Qiong; Carvalho, Rodrigo P.; Marchiori, Cleber F. N.; et al, JOURNAL OF PHYSICS-ENERGY, v.5, no.4, 2023-10 |
| 3,5-Diarylimidazo[1,2-a]pyridines as Color-Tunable Fluorophores Lee, Ju Young; Shim, Jae Yul; Kim, Hongki; Ko, Donguk; Baik, Mu-Hyun; Yoo, Eun Jeong, JOURNAL OF ORGANIC CHEMISTRY, v.82, no.8, pp.4352 - 4361, 2017-04 |
| A foundational theoretical Al12E12 (E = N, P) adsorption and quinolone docking study: cage-quinolone pairs, optics and possible therapeutic and diagnostic applications Ullah, Zakir; Sonawane, Prasad M.; Mary, Y. Sheena; Mary, Y. Shyma; Panicker, C. Yohannan; Churchill, David G., JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v.41, no.8, pp.3630 - 3646, 2023-05 |
| A protocol to evaluate one electron redox potential for iron complexes Kim, Hyungjun; Park, Joungwon; Lee, Yoon Sup, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.34, no.26, pp.2233 - 2241, 2013-10 |
| A Stand-Alone Mesoporous Crystal Structure Model from in situ X-ray Diffraction: Nitrogen Adsorption on 3D Cagelike Mesoporous Silica SBA-16 Miyasaka, Keiichi; Hano, Hiroko; Kubota, Yoshiki; Lin, Yangzheng; Ryoo, Ryong; Takata, Masaki; Kitagawa, Susumu; et al, CHEMISTRY-A EUROPEAN JOURNAL, v.18, no.33, pp.10300 - 10311, 2012-08 |
| Activation of the Basal Plane in Two Dimensional Transition Metal Chalcogenide Nanostructures Han, Jae Hyo; Kim, Hong Ki; Baek, Bongkwan; Han, Jeonghee; Ahn, Hyun S.; Baik, Mu-Hyun; Cheon, Jinwoo, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.42, pp.13663 - 13671, 2018-10 |
| Advances in methods and algorithms in a modern quantum chemistry program package Shao, Y; Molnar, LF; Jung, Yousung; Kussmann, J; Ochsenfeld, C; Brown, ST; Gilbert, ATB; et al, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.27, pp.3172 - 3191, 2006 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; et al, MOLECULAR PHYSICS, v.113, no.2, pp.184 - 215, 2015-01 |
| 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 |
| 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 |
| Carbon Monoxide as a Promoter of Atomically Dispersed Platinum Catalyst in Electrochemical Hydrogen Evolution Reaction Kwon, Han Chang; Kim, Minho; Grote, Jan-Philipp; Cho, Sung June; Chung, Min Wook; Kim, Haesol; Won, Da Hye; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.47, pp.16198 - 16205, 2018-11 |
| CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments Ihee, Hyotcherl; Kua, J; Goddard, WA; Zewail, AH, JOURNAL OF PHYSICAL CHEMISTRY A, v.105, no.14, pp.3623 - 3632, 2001-04 |
| Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission Rhee, Young Min; Lee, Timothy J.; Gudipati, Murthy S.; Allamandola, Louis J.; Head-Gordon, Martin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.104, no.13, pp.5274 - 5278, 2007-03 |
| Coherent intermolecular proton transfer in the acid-base reaction of excited state pyranine Heo, Wooseok; Uddin, Nizam; Park, Jae Woo; Rhee, Young Min; Choi, Cheol Ho; Joo, Taiha, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.19, no.28, pp.18243 - 18251, 2017-07 |
| Computational and spectroscopic characterization of key intermediates of the Selective Catalytic Reduction cycle of NO on zeolite-supported Cu catalyst Crandell, Douglas W.; Zhu, Haiyang; Yang, Xiaofan; Hochmuth, John; Baik, Mu-Hyun, INORGANICA CHIMICA ACTA, v.430, pp.132 - 143, 2015-05 |
| Computational study of medium-sized cumulenethiones H2CnS (n=3-9) Park, SW; Park, K; Lee, S; Kim, Bongsoo, CHEMICAL PHYSICS LETTERS, v.326, no.5-6, pp.530 - 536, 2000-08 |
| Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals Kim, Jaewook; Hong, Kwangwoo; Choi, Sunghwan; Hwang, Sang-Yeon; Kim, Woo Youn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.47, pp.31434 - 31443, 2015-12 |
| Copper clusters built on bulky amidinate ligands: spin delocalization via superexchange rather than direct metal-metal bonding Jiang, X; Bollinger, JC; Baik, Mu-Hyun; Lee, D, CHEMICAL COMMUNICATIONS, no.8, pp.1043 - 1045, 2005-02 |
| 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 |
| Cyclo-P-3 Complexes of Vanadium: Redox Properties and Origin of the P-31 NMR Chemical Shift Pinter, Balazs; Smith, Kyle T.; Kamitani, Masahiro; Zolnhofer, Eva M.; Tran, Ba L.; Fortier, Skye; Pink, Maren; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.137, no.48, pp.15247 - 15261, 2015-12 |
| Deep Red Phosphorescence of Cyclometalated Iridium Complexes by o-Carborane Substitution Bae, Hye Jin; Chung, Jin; Kim, Hyungjun; Park, Jihyun; Lee, Kang-Mun; Koh, Tae-Wook; Lee, Yoon Sup; et al, INORGANIC CHEMISTRY, v.53, no.1, pp.128 - 138, 2014-01 |
| Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling Ahn, Seihwan; Hong, Mannkyu; Sundararajan, Mahesh; Ess, Daniel H.; Baik, Mu-Hyun, CHEMICAL REVIEWS, v.119, no.11, pp.6509 - 6560, 2019-06 |
| DFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)](+) Zhang, Xinhao; Schlangen, Maria; Baik, Mu-Hyun; Dede, Yavuz; Schwarz, H, HELVETICA CHIMICA ACTA, v.92, no.1, pp.151 - 164, 2009 |
| Direct nitric oxide detection in aqueous solution by copper(II) fluorescein complexes Lim, Mi Hee; Wong, Brian A.; Pitcock, William H., Jr.; Mokshagundam, Deepa; Baik, Mu-Hyun; Lippard, Stephen J., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.128, no.44, pp.14364 - 14373, 2006-11 |
| Direct Observation of a Transiently Formed Isomer During lodoform Photolysis in Solution by Time-Resolved X-ray Liquidography Ahn, Chi Woo; Ki, Hosung; Kim, Joonghan; Kim, Jeongho; Park, Sungjun; Lee, Yunbeom; Kim, Kyung Hwan; et al, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.9, no.3, pp.647 - 653, 2018-01 |
| Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation Kim, Hyun Woo; Rhee, Young Min, CHEMISTRY-A EUROPEAN JOURNAL, v.15, no.48, pp.13348 - 13355, 2009 |
| Dual Mode Radiative Transition from a Phenoselenazine Derivative and Electrical Switching of the Emission Mechanism Kim, Cho Long; Jeong, Jinhoon; Lee, Dong Ryun; Jang, Ho Jin; Kim, Seoung-Tae; Baik, Mu-Hyun; Lee, Jun Yeob, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.11, no.14, pp.5591 - 5600, 2020-07 |
| Dynamics on the Electronically Excited State Surface of the Bioluminescent Firefly Luciferase-Oxyluciferin System Song, Chang-ik; Rhee, Young Min, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.133, no.31, pp.12040 - 12049, 2011-08 |
| Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers Vickman, Alison E.; Ashley, Daniel C.; Baik, Mu-Hyun; Pohl, Nicola L. B., JOURNAL OF MOLECULAR MODELING, v.23, no.7, 2017-07 |
| Electronic structure of the water-oxidation catalyst [(bpy)(2)(OHx)RuORu(OHy)(bpy)(2)](z+): Weak coupling between the metal centers is preferred over strong coupling Yang, XF; Baik, Mu-Hyun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.41, pp.13222 - 13223, 2004-10 |
Feature of Exact Exchange Kohn-Sham Orbitals with Krieger-Li-Iafrate Approximation Kim, Jaewook; Hong, Kwangwoo; Choi, Sunghwan; Kim, Woo Youn, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.36, no.3, pp.998 - 1007, 2015-03 |
| First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2 '-Bithiophene as Model Compound Kim, Jong-Taek; Kwon, O-Pil; Jazbinsek, Mojca; Park, Young-Choon; Lee, Yoon-Sup, JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.22, pp.12598 - 12607, 2015-06 |
| First-Principles Study of the alpha-beta Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways Kim, Won June; Han, Myung Hoon; Shin, Young-Han; Kim, Hyungjun; Lee, Eok-Kyun, JOURNAL OF PHYSICAL CHEMISTRY B, v.120, no.12, pp.3240 - 3249, 2016-03 |
| Four-coordinate boron compounds derived from 2-(2-pyridyl)phenol ligand as novel hole-blocking materials for phosphorescent OLEDs Kim, NG; Shin, CH; Lee, MH; Do, Youngkyu, JOURNAL OF ORGANOMETALLIC CHEMISTRY, v.694, no.12, pp.1922 - 1928, 2009-05 |
| Geometric and Electronic Structure of the Mn(IV)Fe(III) Cofactor in Class Ic Ribonucleotide Reductase: Correlation to the Class la Binuclear Non-Heme Iron Enzyme Kwak, Yeonju; Jiang, Wei; Dassama, Laura M. K.; Park, Kiyoung; Bell, Caleb B., III; Liu, Lei V.; Wong, Shaun D.; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.135, no.46, pp.17573 - 17584, 2013-11 |
| Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin-orbit coupling Moon, Jiwon; Kim, Tae Kyu; Kim, Joonghan, THEORETICAL CHEMISTRY ACCOUNTS, v.135, no.5, 2016-04 |
| How a [Co-IV - O](2+) Fragment Oxidizes Water: Involvement of a Biradicaloid [Co-II-(center dot O center dot)](2+) Species in Forming the O-O Bond Crandell, Douglas W.; Ghosh, Soumya; Berlinguette, Curtis P.; Baik, Mu-Hyun, CHEMSUSCHEM, v.8, no.5, pp.844 - 852, 2015-03 |
| How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations Friesner, RA; Baik, Mu-Hyun; Gherman, BF; Guallar, V; Wirstam, M; Murphy, RB; Lippard, SJ, COORDINATION CHEMISTRY REVIEWS, v.238, pp.267 - 290, 2003-03 |
| How Rh surface breaks CO2 molecules under ambient pressure Kim, Jeongjin; Ha, Hyunwoo; Doh, Won Hui; Ueda, Kohei; Mase, Kazuhiko; Kondoh, Hiroshi; Mun, Bongjin Simon; et al, NATURE COMMUNICATIONS, v.11, no.1, 2020-11 |
| Hydroxylation of methane by non-heme diiron enzymes: Molecular orbital analysis of C-H bond activation by reactive intermediate Q Baik, Mu-Hyun; Gherman, BF; Friesner, RA; Lippard, SJ, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.124, no.49, pp.14608 - 14615, 2002-12 |
| Interactions Between the Antifungal Drug Myclobutanil and Gold and Silver Nanoparticles in Penicillium digitatum Investigated by Surface-Enhanced Raman Scattering Cho, Eun-Min; Singh, Dheeraj K.; Ganbold, Erdene-Ochir; Dembereldorj, Uuriintuya; Jang, Seok-Won; Kim, Doseok; Choo, Jaebum; et al, APPLIED SPECTROSCOPY, v.68, no.3, pp.307 - 314, 2014-03 |
| Intramolecular Oxyl Radical Coupling Promotes O-O Bond Formation in a Homogeneous Mononuclear Mn-based Water Oxidation Catalyst: A Computational Mechanistic Investigation Crandell, Douglas W.; Xu, Song; Smith, Jeremy M.; Baik, Mu-Hyun, INORGANIC CHEMISTRY, v.56, no.8, pp.4435 - 4445, 2017-04 |
| Kinetics and thermodynamics of H center dot transfer from (eta(5)-C5R5)Cr(CO)(3)H (R = Ph, Me, H) to methyl methacrylate and styrene Tang, LH; Papish, ET; Abramo, GP; Norton, JR; Baik, Mu-Hyun; Friesner, RA; Rappe, A, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.125, no.33, pp.10093 - 10102, 2003-08 |
| Light-Induced Radical Formation and Isomerization of an Aromatic Thiol in Solution Followed by Time-Resolved X-ray Absorption Spectroscopy at the Sulfur K-Edge Ochmann, Miguel; von Ahnen, Inga; Cordones, Amy A.; Hussain, Abid; Lee, Jae Hyuk; Hong, Kiryong; Adamczyk, Katrin; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.139, no.13, pp.4797 - 4804, 2017-04 |
| Mechanism of Ir(ppy)(3) Guest Exciton Formation with the Exciplex-Forming TCTA:TPBI Cohost within a Phosphorescent Organic Light-Emitting Diode Environment Park, Jae Whee; Cho, Kwang Hyun; Rhee, Young Min, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v.23, no.11, 2022-06 |
| 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 |
| Mechanism of Rh-Catalyzed Oxidative Cyclizations: Closed versus Open Shell Pathways PARK, YOONSU; Ahn, Seihwan; Kang, Dahye; Baik, Mu-Hyun, ACCOUNTS OF CHEMICAL RESEARCH, v.49, no.6, pp.1263 - 1270, 2016-06 |
| 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 |
| Multireference Ab lnitio Study of the Ground and Low-Lying Excited States of Cr(CO)(2) and Cr(CO)(3) Kim, Joonghan; Kim, Jeongho; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.117, no.18, pp.3861 - 3868, 2013-05 |
| Neural network-based pseudopotential: development of a transferable local pseudopotential Woo, Jeheon; Kim, Hyeonsu; Kim, Woo Youn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.24, no.34, pp.20094 - 20103, 2022-08 |
| Noble-Metal Nanocrystals with Controlled Facets for Electrocatalysis Hong, Jong Wook; Kim, Yena; Kwon, Yongmin; Han, Sang Woo, CHEMISTRY-AN ASIAN JOURNAL, v.11, no.16, pp.2224 - 2239, 2016-08 |
| 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 |
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