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Journal of Chemical Theory and Computation|October 31, 2018
Ab Initio Evaluation of Henry Coefficients Using Importance SamplingSteven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, et al.Journal of Chemical Theory and Computation|November 2, 2018
Exploring Potential Energy Surface with External ForcesKrzysztof WolinskiJournal of Chemical Theory and Computation|April 18, 2017
Efficient Criterion To Evaluate Linear Response Theory in Optical TransitionsTanping LiJournal of Chemical Theory and Computation|April 21, 2017
Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical AnalysisThomas Sommerfeld, Joshua B Melugin, Prakash Hamal, et al.Journal of Chemical Theory and Computation|April 21, 2017
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional TheoryMatthew B Goldey, Nicholas P Brawand, Márton Vörös, et al.Journal of Chemical Theory and Computation|November 1, 2016
Simulating Protein Fold Switching by Replica Exchange with TunnelingNathan A Bernhardt, Wenhui Xi, Wei Wang, et al.Journal of Chemical Theory and Computation|October 22, 2016
Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-QuadruplexesPetr Stadlbauer, Liuba Mazzanti, Tristan Cragnolini, et al.Journal of Chemical Theory and Computation|October 7, 2016
A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field ConvergenceHaichen Li, David J YaronJournal of Chemical Theory and Computation|October 7, 2016
Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte CarloMatteo Barborini, Sandro Sorella, Massimo Rontani, et al.Journal of Chemical Theory and Computation|October 7, 2016
Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 ActinidesFrédéric Gendron, Jochen AutschbachPageof 1,126