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Journal of Chemical Theory and Computation|July 7, 2021
A Reduced Generalized Force Field for Biological Halogen BondsMelissa Coates Ford, Anthony K Rappé, P Shing HoJournal of Chemical Theory and Computation|December 1, 2020
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small MoleculesAmara Chrayteh, Aymeric Blondel, Pierre-François Loos, et al.Journal of Chemical Theory and Computation|May 27, 2021
Density Functional Theory Calculations of Core-Electron Binding Energies at the K-Edge of Heavier ElementsNicholas A BesleyJournal of Chemical Theory and Computation|November 27, 2020
Polarizable Multipolar Molecular Dynamics Using Distributed Point ChargesMike Devereux, Marco Pezzella, Shampa Raghunathan, et al.Journal of Chemical Theory and Computation|March 10, 2020
Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and ValidationK P Katin, K S Grishakov, A I Podlivaev, et al.Journal of Chemical Theory and Computation|January 30, 2020
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and BiasingDavid F Hahn, Gerhard König, Philippe H HünenbergerJournal of Chemical Theory and Computation|December 5, 2019
Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance FunctionOlli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, et al.Journal of Chemical Theory and Computation|April 3, 2020
Gauge Fixing for Heat-Transport SimulationsAris Marcolongo, Loris Ercole, Stefano BaroniJournal of Chemical Theory and Computation|July 1, 2022
Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine CouplingLetitia Birnoschi, Nicholas F ChiltonJournal of Chemical Theory and Computation|May 6, 2022
FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell SystemsEugenio Vitale, Giovanni Li Manni, Ali Alavi, et al.Pageof 1,126