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Journal of Chemical Theory and Computation|May 30, 2020
Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition-State BifurcationsHsiao-Han Chuang, Dean J Tantillo, Chao-Ping HsuJournal of Chemical Theory and Computation|May 30, 2020
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large SystemsA Otero-de-la-Roza, Gino A DiLabioJournal of Chemical Theory and Computation|May 30, 2020
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent InteractionsRoberto A Boto, Francesca Peccati, Rubén Laplaza, et al.Journal of Chemical Theory and Computation|May 18, 2021
Three S0/S1 Conical Intersections Control Electron-Transfer-Catalyzed Chemiluminescence of 1,2-DioxetanedioneLing Yue, Ya-Jun LiuJournal of Chemical Theory and Computation|May 20, 2021
An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChemHuajing Song, Victor M Freixas, Sebastian Fernandez-Alberti, et al.Journal of Chemical Theory and Computation|April 30, 2021
Calculating Transfer Entropy from Variance-Covariance Matrices Provides Insight into Allosteric Communication in ERK2Luisa R Garcia Michel, Clara D Keirns, Benjamin C Ahlbrecht, et al.Journal of Chemical Theory and Computation|June 17, 2020
AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular SimulationsAdrià Pérez, Pablo Herrera-Nieto, Stefan Doerr, et al.Journal of Chemical Theory and Computation|June 9, 2020
ALTRUISM: A Higher CallingTerri E Field-Theodore, Peter R TaylorJournal of Chemical Theory and Computation|June 9, 2020
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water ModelsZhen Li, Lin Frank Song, Pengfei Li, et al.Journal of Chemical Theory and Computation|May 27, 2020
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle TheoryYinan Shu, Donald G TruhlarPageof 1,140