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
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
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
Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simulations with Implicit Solvent
Journal of Chemical Theory and Computation - Tập 11 Số 1 - Trang 260-275 - 2015
Clément Arnarez, Jaakko J. Uusitalo, Marcelo F. Masman, Helgi I. Ingólfsson, Djurre H. de Jong, Manuel N. Melo, Xavier Périole, Alex H. de Vries, ‪Siewert J. Marrink
Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
Journal of Chemical Theory and Computation - Tập 11 Số 4 - Trang 1775-1791 - 2015
Delin Sun, Jan Forsman, Clifford E. Woodward
Dimerization of Amino Acid Side Chains: Lessons from the Comparison of Different Force Fields
Journal of Chemical Theory and Computation - Tập 8 Số 3 - Trang 1003-1014 - 2012
Djurre H. de Jong, Xavier Périole, ‪Siewert J. Marrink
Tổng số: 120   
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