Journal of Chemical Theory and Computation

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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
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
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
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
Journal of Chemical Theory and Computation - Tập 6 Số 9 - Trang 2872-2887 - 2010
I. M. Alecu, Jingjing Zheng, Yan Zhao, Donald G. Truhlar
Martini Coarse-Grained Force Field: Extension to Carbohydrates
Journal of Chemical Theory and Computation - Tập 5 Số 12 - Trang 3195-3210 - 2009
César A. López, Andrzej J. Rzepiela, Alex H. de Vries, Lubbert Dijkhuizen, Philippe H. Hünenberger, ‪Siewert J. Marrink
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
Journal of Chemical Theory and Computation - Tập 6 Số 5 - Trang 1509-1519 - 2010
Devleena Shivakumar, Joshua Williams, Yujie Wu, Wolfgang Damm, John C. Shelley, Woody Sherman
ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Journal of Chemical Theory and Computation - Tập 16 Số 12 - Trang 7645-7654 - 2020
Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, Andreas W. Götz, Adri C. T. van Duin, Kenneth M. Merz, Hasan Metin Aktulga
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
Journal of Chemical Theory and Computation - Tập 5 Số 4 - Trang 1016-1026 - 2009
Vyacheslav S. Bryantsev, Mamadou S. Diallo, Adri C. T. van Duin, William A. Goddard
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Journal of Chemical Theory and Computation - Tập 4 Số 3 - Trang 435-447 - 2008
Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl
Tổng số: 120   
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