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Journal of Chemical Theory and Computation|November 22, 2015
Challenges in Computing Electron-Transfer Energies of DNA Repair Using Hybrid QM/MM ModelsAbdul Rehaman Moughal Shahi, Tatiana DomratchevaJournal of Chemical Theory and Computation|November 24, 2015
Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force FieldDevleena Shivakumar, Edward Harder, Wolfgang Damm, et al.Journal of Chemical Theory and Computation|November 24, 2015
Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3Hongyan Xiao, Satoshi Maeda, Keiji MorokumaJournal of Chemical Theory and Computation|November 24, 2015
A Toolkit for the Analysis of Free-Energy Perturbation CalculationsPeng Liu, François Dehez, Wensheng Cai, et al.Journal of Chemical Theory and Computation|November 24, 2015
Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density FunctionalsHeidi Phillips, Eitan Geva, Barry D DunietzJournal of Chemical Theory and Computation|November 24, 2015
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?Shuhao Wen, Gregory J O BeranJournal of Chemical Theory and Computation|November 24, 2015
On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 StudyIsrael González-Ramírez, Javier Segarra-Martí, Luis Serrano-Andrés, et al.Journal of Chemical Theory and Computation|November 24, 2015
Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test SetJoanna C Flick, Dmytro Kosenkov, Edward G Hohenstein, et al.Journal of Chemical Theory and Computation|November 24, 2015
Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered EnsembleOmar Valsson, Michele ParrinelloJournal of Chemical Theory and Computation|November 24, 2015
Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4Sijie Luo, Donald G TruhlarPageof 1,135