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Journal of Chemical Theory and Computation|August 22, 2017
Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent CoefficientsLucian A Constantin, Eduardo Fabiano, Fabio Della SalaJournal of Chemical Theory and Computation|March 27, 2018
Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular ReactionsBina Fu, Dong H ZhangJournal of Chemical Theory and Computation|March 27, 2018
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine LearningJulian J Kranz, Maximilian Kubillus, Raghunathan Ramakrishnan, et al.Journal of Chemical Theory and Computation|January 24, 2019
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding MethodNana Komoto, Takeshi Yoshikawa, Junichi Ono, et al.Journal of Chemical Theory and Computation|January 29, 2019
Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional ApproximationsLionel Lacombe, Neepa T MaitraJournal of Chemical Theory and Computation|January 29, 2019
Time-Dependent Complete Active Space Embedded in a Polarizable Force FieldHongbin Liu, Andrew J Jenkins, Andrew Wildman, et al.Journal of Chemical Theory and Computation|January 29, 2019
Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of MoleculesTianyu Zhu, Piotr de Silva, Troy Van VoorhisJournal of Chemical Theory and Computation|January 29, 2019
Reference Energies for Double ExcitationsPierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama, et al.Journal of Chemical Theory and Computation|January 19, 2019
Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force FieldYan M H Gonçalves, Caroline Senac, Patrick F J Fuchs, et al.Journal of Chemical Theory and Computation|November 5, 2019
Density Functional Analysis: The Theory of Density-Corrected DFTStefan Vuckovic, Suhwan Song, John Kozlowski, et al.Pageof 1,140