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Journal of Chemical Theory and Computation|November 21, 2022
MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling PropertiesPeter Wind, Magnar Bjørgve, Anders Brakestad, et al.Journal of Chemical Theory and Computation|May 26, 2021
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster EnergySoumen Ghosh, Frank Neese, Róbert Izsák, et al.Journal of Chemical Theory and Computation|December 22, 2022
Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction QualityYann Damour, Raúl Quintero-Monsebaiz, Michel Caffarel, et al.Journal of Chemical Theory and Computation|June 24, 2021
(T)+EOM Quartic Force Fields for Theoretical Vibrational Spectroscopy of Electronically Excited StatesMegan C Davis, Ryan C FortenberryJournal of Chemical Theory and Computation|December 14, 2022
Automated QM/MM Screening of Rhodopsin Variants with Enhanced FluorescenceLaura Pedraza-González, Leonardo Barneschi, Michał Marszałek, et al.Journal of Chemical Theory and Computation|December 15, 2022
Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of CrystalsCheng Zhang, Pragya Verma, Jiaxu Wang, et al.Journal of Chemical Theory and Computation|December 15, 2022
Structural and Energetic Origin of Different Product Specificities and Activities for SETD3 and Its Mutants on the Methylation of the β-Actin H73K Peptide: Insights from a QM/MM StudyYuan-Yuan Zhao, Xiao-Long Xu, Hao Deng, et al.Journal of Chemical Theory and Computation|January 9, 2023
Decoherence and Its Role in Electronically Nonadiabatic DynamicsYinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|January 9, 2023
MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from ExperimentsMauricio G S Costa, Paulo R Batista, Antoniel Gomes, et al.Journal of Chemical Theory and Computation|January 10, 2023
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited StatesSusanne Fürst, Matthias Haasler, Robin Grotjahn, et al.Pageof 1,126