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Journal of Chemical Theory and Computation|August 12, 2021
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference OrbitalsMatthias Loipersberger, Luke W Bertels, Joonho Lee, et al.Journal of Chemical Theory and Computation|September 8, 2021
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular DynamicsMarc Bianciotto, Paraskevi Gkeka, Daria B Kokh, et al.Journal of Chemical Theory and Computation|September 13, 2021
Machine-Learned Molecular Surface and Its Application to Implicit Solvent SimulationsHaixin Wei, Zekai Zhao, Ray LuoJournal of Chemical Theory and Computation|September 13, 2021
A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in WaterBikramjit Sharma, Van Anh Tran, Tim Pongratz, et al.Journal of Chemical Theory and Computation|September 13, 2021
Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free EnergiesSi Zhang, David F Hahn, Michael R Shirts, et al.Journal of Chemical Theory and Computation|September 13, 2021
Investigating the Accuracy of Water Models through the Van Hove Correlation FunctionRay A Matsumoto, Matthew W Thompson, Van Quan Vuong, et al.Journal of Chemical Theory and Computation|September 14, 2021
Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation EnergiesVerònica Postils, Fernando Ruipérez, David CasanovaJournal of Chemical Theory and Computation|September 14, 2021
Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based ApproachesGrégoire David, Tom J P Irons, Adam E A Fouda, et al.Journal of Chemical Theory and Computation|May 13, 2020
Protein Structure Prediction in CASP13 Using AWSEM-SuiteShikai Jin, Mingchen Chen, Xun Chen, et al.Journal of Chemical Theory and Computation|February 2, 2023
Quantum Kinetic Rates within the Nonequilibrium Steady StateLoïc Joubert-Doriol, Kenneth A Jung, Artur F Izmaylov, et al.Pageof 1,140