Browse by Subject GAUSSIAN-BASIS SETS
Showing results 1 to 31 of 31
| A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: Oxidation state dependent plasticity and the formation of a singlet diradicaloid Rhee, Young Min; Head-Gordon, Martin, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.130, no.12, pp.3878 - 3887, 2008-03 |
| 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 |
| ALL-ELECTRON RELATIVISTIC SCF CALCULATIONS FOR LIGHT-ATOMS AND DIATOMIC-MOLECULES - CORRECT NONRELATIVISTIC LIMIT CALCULATIONS WITH A RELATIVISTIC METHOD BAECK, KK; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.12, no.6, pp.699 - 705, 1991-12 |
| 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 |
| Basis set effects on the stability of the Cl2O3 isomers using B3P86 and B3LYP methods of density functional theory Kim, KH; Han, YK; Lee, Yoon Sup, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.460, no.1-3, pp.19 - 25, 1999-02 |
Biologically inspired pteridine redox centres for rechargeable batteries Hong, Jihyun; Lee, Min Ah; Lee, Byungju; Seo, Dong-Hwa; Park, Chan Beum; Kang, Kisuk, NATURE COMMUNICATIONS, v.5, 2014-10 |
| 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 |
| Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2 Wong, Shaun D.; Srnec, Martin; Matthews, Megan L.; Liu, Lei V.; Kwak, Yeonju; Park, Kiyoung; Bell, Caleb B., III; et al, NATURE, v.499, no.7458, pp.320 - 320, 2013-07 |
| Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.4, pp.1016 - 1026, 2009-04 |
| Hydrogen storage and desorption properties of Ni-dispersed carbon nanotubes Lee, Jung-Woo; Kim, Hyun-Seok; Lee, Jai-Young; Kang, Jeung-Ku, APPLIED PHYSICS LETTERS, v.88, pp.721 - 732, 2006-04 |
| 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 |
| Interaction of a transition metal atom with intrinsic defects in single-walled carbon nanotubes Yang, Seong-Ho; Shin, Weon-Ho; Lee, Jung-Woo; Kim, Se-Yun; Woo, Seong-Ihl; Kang, Jeung-Ku, JOURNAL OF PHYSICAL CHEMISTRY B, v.110, pp.13941 - 13946, 2006-07 |
| Mechanism and nanosize products of the sol-gel reaction using diphenylsilanediol and 3-methacryloxypropyltrimethoxysilane as precursors Kim, SY; Augustine, S; Eo, YJ; Bae, Byeong-Soo; Woo, Seong-Ihl; Kang, Jeung Ku, JOURNAL OF PHYSICAL CHEMISTRY B, v.109, no.19, pp.9397 - 9403, 2005-05 |
| Mechanism of atomic layer deposition of SiO2 on the silicon (100)-2x1 surface using SiCl4 and H2O as precursors Kang, Jeung Ku; Musgrave, CB, JOURNAL OF APPLIED PHYSICS, v.91, no.5, pp.3408 - 3414, 2002-03 |
| Mechanistic Study of Metal-Ligand Cooperativity in Mn(II)-Catalyzed Hydroborations: Hemilabile SNS Ligand Enables Metal Hydride-Free Reaction Pathway Elsby, Matthew R.; Son, Mina; Oh, Changjin; Martin, Jessica; Baik, Mu-Hyun; Baker, R. Tom, ACS CATALYSIS, v.11, no.15, pp.9043 - 9051, 2021-08 |
| MP2 basis set limit binding energy estimates of hydrogen-bonded complexes from extrapolation-oriented basis sets Young C.P.; Jae S.L., BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.28, no.3, pp.386 - 390, 2007 |
| Ni adsorption on Stone-Wales defect sites in single-wall carbon nanotubes Yang, Seong-Ho; Shin, Weon-Ho; Kang, Jeung-Ku, JOURNAL OF CHEMICAL PHYSICS, v.125, pp.643 - 645, 2006-08 |
| Ni-dispersed fullerenes: Hydrogen storage and desorption properties Shin, Weon-Ho; Yang, Seong-Ho; Goddard, William A.; Kang, Jeung-Ku, APPLIED PHYSICS LETTERS, v.88, no.5, 2006-01 |
| NRVS Studies of the Peroxide Shunt Intermediate in a Rieske Dioxygenase and Its Relation to the Native Fe-II O-2 Reaction Sutherlin, Kyle D.; Rivard, Brent S.; Bottger, Lars H.; Liu, Lei V.; Rogers, Melanie S.; Srnec, Martin; Park, Kiyoung; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.16, pp.5544 - 5559, 2018-04 |
| Nuclear Resonance Vibrational Spectroscopy Definition of O-2 Intermediates in an Extradiol Dioxygenase: Correlation to Crystallography and Reactivity Sutherlin, Kyle D.; Wasada-Tsutsui, Yuko; Mbughuni, Michael M.; Rogers, Melanie S.; Park, Kiyoung; Liu, Lei V.; Kwak, Yeonju; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.48, pp.16495 - 16513, 2018-12 |
| 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 |
| 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 |
| Predictions of the sulfur and carbon kinetic isotope effects in the OH plus OCS reaction Schmidt, J. A.; Johnson, M. S.; Jung, Yousung; Danielache, S. O.; Hattori, S.; Yoshida, N., CHEMICAL PHYSICS LETTERS, v.531, pp.64 - 69, 2012-04 |
| Redox Cofactor from Biological Energy Transduction as Molecularly Tunable Energy-Storage Compound Lee, Minah; Hong, Jihyun; Seo, Dong-Hwa; Nam, Dong Heon; Nam, Ki Tae; Kang, Kisuk; Park, Chan Beum, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.52, no.32, pp.8322 - 8328, 2013-08 |
| Regioselective Oxidation of C-H Bonds in Unactivated Alkanes by a Vanadium Superoxo Catalyst Bound to a Supramolecular Host Sundararajan, Mahesh; Park, Bohyun; Baik, Mu-Hyun, INORGANIC CHEMISTRY, v.58, no.23, pp.16250 - 16255, 2019-12 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; et al, JOURNAL OF CHEMICAL PHYSICS, v.155, no.8, 2021-08 |
| 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-state crossover in photo-catalyzed nitrile dihydroboration via Mn-thiolate cooperation Elsby, Matthew R.; Oh, Changjin; Son, Mina; Kim, Scott Y. H.; Baik, Mu-Hyun; Baker, R. Tom, CHEMICAL SCIENCE, v.13, no.42, pp.12550 - 12559, 2022-10 |
| 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 |
| Theoretical study of the chemical vapor deposition of (100) silicon from silane Kang, Jeung Ku; Musgrave, CB, PHYSICAL REVIEW B, v.64, no.24, 2001-12 |
| Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC Park, Young-Choon; Lim, Ivan S.; Lee, Yoon-Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.33, no.3, pp.803 - 808, 2012-03 |
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