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Journal of Chemical Theory and Computation|February 16, 2022
Approach to Study pH-Dependent Protein Association Using Constant-pH Molecular Dynamics: Application to the Dimerization of β-LactoglobulinLucie da Rocha, António M Baptista, Sara R R CamposJournal of Chemical Theory and Computation|October 7, 2021
Quantum-Classical Approach for Calculations of Absorption and Fluorescence: Principles and ApplicationsYakov Braver, Leonas Valkunas, Andrius GelzinisJournal of Chemical Theory and Computation|February 17, 2022
Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training DataKaycee Low, Michelle L Coote, Ekaterina I IzgorodinaJournal of Chemical Theory and Computation|January 31, 2022
Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis SetsBen Shpiro, Marcel David Fabian, Eran Rabani, et al.Journal of Chemical Theory and Computation|February 23, 2022
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding KineticsMagd Badaoui, Pedro J Buigues, Dénes Berta, et al.Journal of Chemical Theory and Computation|February 24, 2022
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based MethodsAnjay Manian, Robert A Shaw, Igor Lyskov, et al.Journal of Chemical Theory and Computation|February 25, 2022
PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding SimulationsStefano Motta, Lara Callea, Laura Bonati, et al.Journal of Chemical Theory and Computation|May 16, 2019
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large SystemsZhigang Ni, Yuqi Wang, Wei Li, et al.Journal of Chemical Theory and Computation|May 16, 2019
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor DecompositionMario Motta, James Shee, Shiwei Zhang, et al.Journal of Chemical Theory and Computation|April 25, 2019
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet RadicalsKatherine J Oosterbaan, Alec F White, Martin Head-GordonPageof 1,140