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Journal of Chemical Theory and Computation|November 20, 2015
Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUESTAyako Nakata, David R Bowler, Tsuyoshi MiyazakiJournal of Chemical Theory and Computation|November 20, 2015
Effect of Donor-Acceptor Substitution on Optoelectronic Properties of Conducting Organic PolymersUlrike SalznerJournal of Chemical Theory and Computation|November 20, 2015
Electronic Polarization in Organic Crystals: A Comparative Study of Induced Dipoles and Intramolecular Charge Redistribution SchemesGabriele D'Avino, Luca Muccioli, Claudio Zannoni, et al.Journal of Chemical Theory and Computation|November 20, 2015
Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic SaltsDan C Sorescu, Edward F C Byrd, Betsy M Rice, et al.Journal of Chemical Theory and Computation|November 20, 2015
PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on AtomsVictor H Rusu, Riccardo Baron, Roberto D LinsJournal of Chemical Theory and Computation|November 21, 2015
Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and GradientsChenchen Song, Lee-Ping Wang, Todd J MartínezJournal of Chemical Theory and Computation|November 21, 2015
Practical Aspects of Free-Energy Calculations: A ReviewNiels Hansen, Wilfred F van GunsterenJournal of Chemical Theory and Computation|November 21, 2015
An Overview of Electrostatic Free Energy Computations for Solutions and ProteinsYen-Lin Lin, Alexey Aleksandrov, Thomas Simonson, et al.Journal of Chemical Theory and Computation|November 21, 2015
Diffusive Models of Membrane Permeation with Explicit Orientational FreedomJeffrey Comer, Klaus Schulten, Christophe ChipotJournal of Chemical Theory and Computation|November 21, 2015
Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane ModelsLeili Zhang, Arun Yethiraj, Qiang CuiPageof 1,135