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Journal of Chemical Theory and Computation|November 19, 2015
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force FieldEliot Boulanger, Walter ThielJournal of Chemical Theory and Computation|November 19, 2015
Energy Landscapes and Global Optimization of Self-Assembling Cyclic PeptidesMark T Oakley, Roy L JohnstonJournal of Chemical Theory and Computation|November 19, 2015
Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum ModelSiwar Chibani, Adèle D Laurent, Aymeric Blondel, et al.Journal of Chemical Theory and Computation|November 19, 2015
A Method for Creating Thermal and Angular Momentum Fluxes in Nonperiodic SimulationsKelsey M Stocker, J Daniel GezelterJournal of Chemical Theory and Computation|November 19, 2015
Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test CasesTran Nguyen Lan, Yuki Kurashige, Takeshi YanaiJournal of Chemical Theory and Computation|November 19, 2015
Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational FrequenciesJan M L Martin, Manoj K KesharwaniJournal of Chemical Theory and Computation|November 19, 2015
Cob(II)alamin: Relativistic DFT Analysis of the EPR ParametersTaye B Demissie, Michal Repisky, Hui Liu, et al.Journal of Chemical Theory and Computation|November 19, 2015
Sidekick for Membrane Simulations: Automated Ensemble Molecular Dynamics Simulations of Transmembrane HelicesBenjamin A Hall, Khairul Bariyyah Abd Halim, Amanda Buyan, et al.Journal of Chemical Theory and Computation|November 19, 2015
fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular SystemsJesús I Mendieta-Moreno, Ross C Walker, James P Lewis, et al.Journal of Chemical Theory and Computation|November 19, 2015
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane OligomersGiacomo Prampolini, Laura Carbonaro, Gang Feng, et al.Pageof 1,139