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Journal of Chemical Theory and Computation|December 2, 2015
Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water ClustersAnastassia Sorkin, Erin E Dahlke, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Ab Initio Highly Correlated Conformational Analysis of 1,2-Difluorethane and 1,2-DichloroethaneMauro L Franco, Dalva E C Ferreira, Hélio F Dos Santos, et al.Journal of Chemical Theory and Computation|December 2, 2015
The MARTINI Coarse-Grained Force Field: Extension to ProteinsLuca Monticelli, Senthil K Kandasamy, Xavier Periole, et al.Journal of Chemical Theory and Computation|December 2, 2015
Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional TheoryGábor I Csonka, Adrienn Ruzsinszky, John P Perdew, et al.Journal of Chemical Theory and Computation|December 2, 2015
E2 and SN2 Reactions of X(-) + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark StudyA Patrícia Bento, Miquel Solà, F Matthias BickelhauptJournal of Chemical Theory and Computation|December 2, 2015
Benchmarking pKa Prediction Methods for Residues in ProteinsCourtney L Stanton, Kendall N HoukJournal of Chemical Theory and Computation|December 2, 2015
Homology Models and Molecular Modeling of Human Retinoic Acid Metabolizing Enzymes Cytochrome P450 26A1 (CYP26A1) and P450 26B1 (CYP26B1)Magnus Karlsson, Åke Strid, Allan Sirsjö, et al.Journal of Chemical Theory and Computation|December 2, 2015
Stability and Dissociation Energies of Open-Chain N4C2Kasha Casey, Jessica Thomas, Kiara Fairman, et al.Journal of Chemical Theory and Computation|December 2, 2015
Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole MomentsMichael G Darley, Chris M Handley, Paul L A PopelierJournal of Chemical Theory and Computation|December 2, 2015
Geometries of Third-Row Transition-Metal Complexes from Density-Functional TheoryMichael Bühl, Christoph Reimann, Dimitrios A Pantazis, et al.Pageof 1,126