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Journal of Chemical Theory and Computation|March 8, 2016
Theoretical Evidence for Multiple Charge Transfer Pathways in BacteriorhodopsinChoongkeun Lee, Blake MertzJournal of Chemical Theory and Computation|March 8, 2016
Black-Box Description of Electron Correlation with the Spin-Extended Configuration Interaction Model: Implementation and AssessmentTakashi Tsuchimochi, Seiichiro Ten-noJournal of Chemical Theory and Computation|March 2, 2016
Searching the Force Field Electrostatic Multipole Parameter SpaceSofie Jakobsen, Frank JensenJournal of Chemical Theory and Computation|June 28, 2016
Current vs Charge Density Contributions to Nonlinear X-ray SpectroscopyJérémy R Rouxel, Markus Kowalewski, Shaul MukamelJournal of Chemical Theory and Computation|June 28, 2016
Assessing Spectral Simulation Protocols for the Amide I Band of ProteinsAna V Cunha, Anna S Bondarenko, Thomas L C JansenJournal of Chemical Theory and Computation|June 9, 2016
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics SimulationsChristian F A Negre, Susan M Mniszewski, Marc J Cawkwell, et al.Journal of Chemical Theory and Computation|June 14, 2016
Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density FunctionalsHimanshu Goel, Charles L Butler, Zachary W Windom, et al.Journal of Chemical Theory and Computation|November 7, 2015
Combining the Fluctuating Charge Method, Non-Periodic Boundary Conditions and Meta-Dynamics: Aqua Ions as case studiesGiordano Mancini, Giuseppe Brancato, Vincenzo BaroneJournal of Chemical Theory and Computation|November 10, 2015
Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocolFranco Egidi, Tommaso Giovannini, Matteo Piccardo, et al.Journal of Chemical Theory and Computation|November 8, 2013
Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular DynamicsPing Jiang, Fatih Yaşar, Ulrich H E HansmannPageof 1,126