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Journal of Chemical Theory and Computation|December 14, 2020
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic OrbitalsPeize Lin, Xinguo Ren, Lixin HeJournal of Chemical Theory and Computation|December 4, 2020
Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene MeltsZhenghao Wu, Giuseppe Milano, Florian Müller-PlatheJournal of Chemical Theory and Computation|December 7, 2020
Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional TheoryBernhard Kretz, David A EggerJournal of Chemical Theory and Computation|September 27, 2022
Variational Approach for Linearly Dependent Moving Bases in Quantum Dynamics: Application to Gaussian FunctionsLoïc Joubert-DoriolJournal of Chemical Theory and Computation|September 8, 2022
All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit SolventsZhubin Hu, Xiang SunJournal of Chemical Theory and Computation|January 7, 2022
Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep LearningKevin Ryczko, Sebastian J Wetzel, Roger G Melko, et al.Journal of Chemical Theory and Computation|January 10, 2022
Kinetically Corrected Monte Carlo-Molecular Dynamics Simulations of Solid Electrolyte Interphase GrowthJoseph W Abbott, Felix HankeJournal of Chemical Theory and Computation|March 19, 2021
Quantum Embedding Theory for Strongly Correlated States in MaterialsHe Ma, Nan Sheng, Marco Govoni, et al.Journal of Chemical Theory and Computation|January 27, 2021
Quantum-Inspired Algorithm for the Factorized Form of Unitary Coupled Cluster TheoryJia Chen, Hai-Ping Cheng, James K FreericksJournal of Chemical Theory and Computation|January 20, 2021
Machine Learning-Assisted Excited State Molecular Dynamics with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham ApproachJong-Kwon Ha, Kicheol Kim, Seung Kyu MinPageof 1,140