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Journal of Chemical Theory and Computation|November 24, 2015
Theoretical Modeling of the Surface-Enhanced Raman Optical ActivityVít Novák, Jaroslav Šebestík, Petr BouřJournal of Chemical Theory and Computation|November 24, 2015
Insights on P-Glycoprotein's Efflux Mechanism Obtained by Molecular Dynamics SimulationsRicardo J Ferreira, Maria-José U Ferreira, Daniel J V A Dos SantosJournal of Chemical Theory and Computation|November 24, 2015
The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster CalculationsPawel M Kozlowski, Manoj Kumar, Piotr Piecuch, et al.Journal of Chemical Theory and Computation|November 24, 2015
NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster InvestigationAchintya Kumar Dutta, Nayana Vaval, Sourav PalJournal of Chemical Theory and Computation|November 24, 2015
Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky DecompositionsJonas Boström, Michal Pitoňák, Francesco Aquilante, et al.Journal of Chemical Theory and Computation|November 24, 2015
Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to EthyneEmanuele Coccia, Olga Chernomor, Matteo Barborini, et al.Journal of Chemical Theory and Computation|November 24, 2015
Partial Atomic Charges and Screened Charge Models of the Electrostatic PotentialBo Wang, Donald G TruhlarJournal of Chemical Theory and Computation|November 24, 2015
Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb OperatorAdrian W Lange, John M HerbertJournal of Chemical Theory and Computation|November 24, 2015
Highlights on Anthocyanin Pigmentation and Copigmentation: A Matter of Flavonoid π-Stacking Complexation To Be Described by DFT-DFlorent Di Meo, Juan Carlos Sancho Garcia, Olivier Dangles, et al.Journal of Chemical Theory and Computation|November 24, 2015
3DRISM Multigrid Algorithm for Fast Solvation Free Energy CalculationsVolodymyr P Sergiievskyi, Maxim V FedorovPageof 1,139