Journal of Chemical Theory and Computation

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Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs
Journal of Chemical Theory and Computation - Tập 11 Số 1 - Trang 230-238 - 2015
Lukáš Grajciar, Petr Nachtigall, Ota Bludský, Miroslav Rubeš
CBS-QB3 + VTST Study of Methyl N-Methylcarbamate + OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios
Journal of Chemical Theory and Computation - Tập 5 Số 5 - Trang 1295-1303 - 2009
Claudia Zavala‐Oseguera, Annia Galano
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Journal of Chemical Theory and Computation - Tập 13 Số 7 - Trang 3185-3197 - 2017
Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Uğur Bozkaya, Alexander Yu. Sokolov, Roberto Di Remigio, Ryan M. Richard, Jérôme F. Gonthier, Andrew M. James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, Prakash Verma, Henry F. Schaefer, Konrad Patkowski, Rollin A. King, Edward F. Valeev, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, C. David Sherrill
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Journal of Chemical Theory and Computation - Tập 7 Số 3 - Trang 625-632 - 2011
Julia Contreras‐García, Erin R. Johnson, Shahar Keinan, Robin Chaudret, Jean‐Philip Piquemal, David N. Beratan, Weitao Yang
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
Journal of Chemical Theory and Computation - Tập 8 Số 9 - Trang 3072-3081 - 2012
Julio D. C. Maia, Gabriel A. Urquiza‐Carvalho, Carlos Peixoto Mangueira, Sidney R. Santana, Lucídio A. F. Cabral, Gerd B. Rocha
Assessing Excited State Methods by Adiabatic Excitation Energies
Journal of Chemical Theory and Computation - Tập 7 Số 8 - Trang 2376-2386 - 2011
Robert Send, Michael Kühn, Filipp Furche
Adsorption of Benzene on Copper, Silver, and Gold Surfaces
Journal of Chemical Theory and Computation - Tập 2 Số 4 - Trang 1093-1105 - 2006
Ante Bilić, Jeffrey R. Reimers, Noel S. Hush, R. C. Hoft, Michael J. Ford
1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study
Journal of Chemical Theory and Computation - Tập 11 Số 4 - Trang 1683-1691 - 2015
Syed Awais Rouf, Jiří Mareš, Juha Vaara
Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides
Journal of Chemical Theory and Computation - Tập 9 Số 7 - Trang 2950-2958 - 2013
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc, Thomas Heine
On the Dissociation of Ground State trans-HOOO Radical: A Theoretical Study
Journal of Chemical Theory and Computation - Tập 6 Số 9 - Trang 2743-2750 - 2010
Josep M. Anglada, Santiago Olivella, Albert Solé
Tổng số: 120   
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