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Journal of Chemical Theory and Computation|May 28, 2016
Firefly Algorithm for Structural SearchGuillermo Avendaño-Franco, Aldo H RomeroJournal of Chemical Theory and Computation|April 6, 2016
A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained ModelsThomas Dannenhoffer-Lafage, Andrew D White, Gregory A VothJournal of Chemical Theory and Computation|April 6, 2016
To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial MixturesElizabeth A Ploetz, Ariën S Rustenburg, Daan P Geerke, et al.Journal of Chemical Theory and Computation|April 6, 2016
Is There a Quadruple Bond in C2?David Wilian Oliveira de Sousa, Marco Antonio Chaer NascimentoJournal of Chemical Theory and Computation|April 9, 2016
Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic MoleculesMickaël Hubert, Erik D Hedegård, Hans Jørgen Aa JensenJournal of Chemical Theory and Computation|April 12, 2016
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital ApproachesMiho Isegawa, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|May 14, 2016
Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing MoleculesKatharina Doblhoff-Dier, Jörg Meyer, Philip E Hoggan, et al.Journal of Chemical Theory and Computation|June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional MethodsLuke B Roskop, Edward F Valeev, Emily A Carter, et al.Journal of Chemical Theory and Computation|June 10, 2016
Improved Optimization for the Cluster Jastrow Antisymmetric Geminal Power and Tests on Triple-Bond DissociationsEric NeuscammanJournal of Chemical Theory and Computation|July 12, 2016
Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic ApproachJuan Modesto Clemente-Juan, Andrew Palii, Eugenio Coronado, et al.Pageof 1,126