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Journal of Chemical Theory and Computation|May 11, 2017
On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational SpectrumFabio Gabas, Riccardo Conte, Michele CeottoJournal of Chemical Theory and Computation|May 11, 2017
Improved Polarizable Dipole-Dipole Interaction Model for Hydrogen Bonding, Stacking, T-Shaped, and X-H···π InteractionsXi-Chan Gao, Qiang Hao, Chang-Sheng WangJournal of Chemical Theory and Computation|May 11, 2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and InteroperabilityRobert M Parrish, Lori A Burns, Daniel G A Smith, et al.Journal of Chemical Theory and Computation|August 26, 2016
Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced SamplingMojie Duan, Na Liu, Wenfang Zhou, et al.Journal of Chemical Theory and Computation|August 30, 2016
On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction PathAlessio Petrone, Paola Cimino, Greta Donati, et al.Journal of Chemical Theory and Computation|May 10, 2017
Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through MembranesAn Ghysels, Richard M Venable, Richard W Pastor, et al.Journal of Chemical Theory and Computation|May 10, 2017
Accurate Prediction of Complex Structure and Affinity for a Flexible Protein Receptor and Its InhibitorGert-Jan Bekker, Narutoshi Kamiya, Mitsugu Araki, et al.Journal of Chemical Theory and Computation|May 10, 2017
Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule SetLucas E Aebersold, Stephen H Yuwono, George Schoendorff, et al.Journal of Chemical Theory and Computation|May 12, 2017
A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net ChargeMykhaylo Krykunov, Christopher Demone, Jason W-H Lo, et al.Journal of Chemical Theory and Computation|May 12, 2017
What Makes a Density Functional Approximation Good? Insights from the Left Fukui FunctionTim GouldPageof 1,126