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Journal of Chemical Theory and Computation|April 8, 2021
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation TheoryLieyang Chen, Anthony Cruz, Daniel R Roe, et al.Journal of Chemical Theory and Computation|April 8, 2021
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected DensityLorenzo A Mariano, Bess Vlaisavljevich, Roberta PoloniJournal of Chemical Theory and Computation|May 2, 2023
Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C2Jil Ludovicy, Robin Dahl, Arne LüchowJournal of Chemical Theory and Computation|May 2, 2023
Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular DynamicsAmro Dodin, Phillip L GeisslerJournal of Chemical Theory and Computation|May 2, 2023
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping CalculationsTian Qiu, Clàudia Climent, Joseph E SubtonikJournal of Chemical Theory and Computation|May 2, 2023
Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on PositionsSubarna Sasmal, Martin McCullagh, Glen M HockyJournal of Chemical Theory and Computation|May 3, 2023
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics SimulationsIgor Chollet, Louis Lagardère, Jean-Philip PiquemalJournal of Chemical Theory and Computation|May 3, 2023
Interpretable Graph-Network-Based Machine Learning Models via Molecular FragmentationEric M Collins, Krishnan RaghavachariJournal of Chemical Theory and Computation|August 18, 2020
General Correlated Geminal Ansatz for Electronic Structure Calculations: Exploiting Pfaffians in Place of DeterminantsClaudio Genovese, Tomonori Shirakawa, Kousuke Nakano, et al.Journal of Chemical Theory and Computation|August 21, 2020
N5-Scaling Excited-State-Specific Perturbation TheoryRachel Clune, Jacqueline A R Shea, Eric NeuscammanPageof 1,140