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Journal of Chemical Theory and Computation|September 3, 2025
Reactive Active Learning: An Efficient Approach for Training Machine Learning Interatomic Potentials for Reacting SystemsSiddarth K Achar, Priyanka B Shukla, Chinmay V Mhatre, et al.Journal of Chemical Theory and Computation|September 6, 2025
Pruned-ADAPT-VQE: Compacting Molecular Ansätze by Removing Irrelevant OperatorsNonia Vaquero-Sabater, Abel Carreras, David CasanovaJournal of Chemical Theory and Computation|July 29, 2016
Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional TheorySusi Lehtola, Elvar Ö Jónsson, Hannes JónssonJournal of Chemical Theory and Computation|August 2, 2016
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation TheoryToru Shiozaki, Takeshi YanaiJournal of Chemical Theory and Computation|August 28, 2025
Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry DescriptorsPatrick Kimber, James Mattock, Sophia Wheeler, et al.Journal of Chemical Theory and Computation|September 3, 2025
LSP-MD: A Fast Computational Method to Study Allostery Driven by Thermal VibrationsAlexandr P KornevJournal of Chemical Theory and Computation|May 20, 2020
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free EnergiesRhys Evans, Ladislav Hovan, Gareth A Tribello, et al.Journal of Chemical Theory and Computation|May 20, 2020
Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature DependenceShichao Sun, Xiaosong LiJournal of Chemical Theory and Computation|May 12, 2020
Coarse-Grained Molecular Model for the Glycosylphosphatidylinositol Anchor with and without ProteinPallavi Banerjee, Reinhard Lipowsky, Mark SanterJournal of Chemical Theory and Computation|June 20, 2015
Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid GeometriesElizabeth Jefferys, Zara A Sands, Jiye Shi, et al.Pageof 1,126