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Journal of Chemical Theory and Computation|January 15, 2025
Directed Electrostatics Strategy Integrated as a Graph Neural Network Approach for Accelerated Cluster Structure PredictionSridatri Nandy, K V Jovan JoseJournal of Chemical Theory and Computation|January 16, 2025
Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave FunctionsDon Danilov, Brad Ganoe, Mark Munyi, et al.Journal of Chemical Theory and Computation|January 13, 2025
Toward Grid-Based Models for Molecular AssociationHana Zupan, Bettina G KellerJournal of Chemical Theory and Computation|January 10, 2025
Prediction of Thermodynamic Properties of C60-Based Fullerenols Using Machine LearningGuiping Yang, Shu Zhang, Pei Zhao, et al.Journal of Chemical Theory and Computation|January 2, 2025
Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum ChemistryPaige E Bowling, Dustin R Broderick, John M HerbertJournal of Chemical Theory and Computation|January 3, 2025
Efficient Sampling for Machine Learning Electron Density and Its Response in Real SpaceChaoqiang Feng, Yaolong Zhang, Bin JiangJournal of Chemical Theory and Computation|January 3, 2025
Refinement of the Sugar Puckering Torsion Potential in the AMBER DNA Force FieldMarie Zgarbová, Jiří Šponer, Petr JurečkaJournal of Chemical Theory and Computation|January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free EnergiesJohannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.Journal of Chemical Theory and Computation|January 2, 2025
Multiple Topology Replica Exchange of Expanded Ensembles for Multidimensional Alchemical CalculationsAnika J Friedman, Wei-Tse Hsu, Michael R ShirtsJournal of Chemical Theory and Computation|January 10, 2025
FragPT2: Multifragment Wave Function Embedding with Perturbative InteractionsEmiel Koridon, Souloke Sen, Lucas Visscher, et al.Pageof 1,140