Journal of Chemical Theory and Computation

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Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules
Journal of Chemical Theory and Computation - Tập 1 Số 1 - Trang 70-77 - 2005
Yu Takano, K. N. Houk
On the Dissociation of Ground State <i>trans</i>-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
Using Implicit Solvent in <i>Ab Initio</i> Electrochemical Modeling: Investigating Li<sup>+</sup>/Li Electrochemistry at a Li/Solvent Interface
Journal of Chemical Theory and Computation - Tập 11 Số 7 - Trang 3375-3382 - 2015
Nicolas Lespes, Jean‐Sébastien Filhol
<scp>Psi4</scp> 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
Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis
Journal of Chemical Theory and Computation - Tập 12 Số 5 - Trang 2121-2126 - 2016
José L. C. Fajín, Francesc Viñes, M. Natália D. S. Cordeiro, Francesc Illas, José R. B. Gomes
Application of Molecular-Dynamics Based Markov State Models to Functional Proteins
Journal of Chemical Theory and Computation - Tập 10 Số 7 - Trang 2648-2657 - 2014
Robert D. Malmstrom, Christopher T. Lee, Adam T. Van Wart, Rommie E. Amaro
Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models
Journal of Chemical Theory and Computation - Tập 6 Số 3 - Trang 787-794 - 2010
Gregory R. Bowman, Daniel L. Ensign, Vijay S. Pande
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
Journal of Chemical Theory and Computation - Tập 7 Số 1 - Trang 88-96 - 2011
K. Sahan Thanthiriwatte, Edward G. Hohenstein, Lori A. Burns, C. David Sherrill
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses
Journal of Chemical Theory and Computation - Tập 5 Số 9 - Trang 2353-2370 - 2009
Olgun Guvench, Elizabeth Hatcher, Richard M. Venable, Richard W. Pastor, Alexander D. MacKerell
Tổng số: 100   
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