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Journal of Chemical Theory and Computation|November 21, 2015
Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CIDiane Bousquet, Ryoichi Fukuda, Denis Jacquemin, et al.Journal of Chemical Theory and Computation|November 21, 2015
Theoretical Determination of Electronic Spectra and Intersystem Spin-Orbit Coupling: The Case of Isoindole-BODIPY DyesMarta E Alberto, Bruna C De Simone, Gloria Mazzone, et al.Journal of Chemical Theory and Computation|November 21, 2015
Evaluation of Host-Guest Binding Thermodynamics of Model Cavities with Grid Cell TheoryJulien Michel, Richard H Henchman, Georgios Gerogiokas, et al.Journal of Chemical Theory and Computation|November 21, 2015
Conformational Changes and Free Energies in a Proline IsomeraseElena Papaleo, Ludovico Sutto, Francesco Luigi Gervasio, et al.Journal of Chemical Theory and Computation|November 21, 2015
Refinement of the Sugar-Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNAMarie Zgarbová, Jiří Šponer, Michal Otyepka, et al.Journal of Chemical Theory and Computation|November 21, 2015
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for AtomsZino Boisdenghien, Christian Van Alsenoy, Frank De Proft, et al.Journal of Chemical Theory and Computation|November 21, 2015
Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond VibrationsMichael A Cato, D Majumdar, Szczepan Roszak, et al.Journal of Chemical Theory and Computation|November 21, 2015
Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of SolvationRebecca A Abramson, Kim K BaldridgeJournal of Chemical Theory and Computation|November 21, 2015
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure CalculationsErnesto G Birgin, J M Martınez, Leandro Martınez, et al.Journal of Chemical Theory and Computation|November 21, 2015
The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo StudyKenta Hongo, Nguyen Thanh Cuong, Ryo MaezonoPageof 1,135