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Journal of Chemical Theory and Computation|June 30, 2025
An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional TheoryMike Pauls, Jan Kubelka, Francesca Plückhahn, et al.The Journal of Chemical Physics|February 17, 2018
B97-3c: A revised low-cost variant of the B97-D density functional methodJan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, et al.Chemical Reviews|April 15, 2016
Dispersion-Corrected Mean-Field Electronic Structure MethodsStefan Grimme, Andreas Hansen, Jan Gerit Brandenburg, et al.The Journal of Chemical Physics|August 10, 2015
Consistent structures and interactions by density functional theory with small atomic orbital basis setsStefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, et al.Journal of the American Chemical Society|July 19, 2021
Photochemical Deracemization of Primary Allene Amides by Triplet Energy Transfer: A Combined Synthetic and Theoretical StudyManuel Plaza, Johannes Großkopf, Stefan Breitenlechner, et al.The Journal of Chemical Physics|November 4, 2017
A general intermolecular force field based on tight-binding quantum chemical calculationsStefan Grimme, Christoph Bannwarth, Eike Caldeweyher, et al.The Journal of Physical Chemistry. A|February 27, 2025
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight BindingAbylay Katbashev, Marcel Stahn, Thomas Rose, et al.The Journal of Chemical Physics|July 17, 2020
Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlationChristoph Bannwarth, Jimmy K Yu, Edward G Hohenstein, et al.Journal of Chemical Theory and Computation|August 14, 2020
Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional TheoryJimmy K Yu, Christoph Bannwarth, Edward G Hohenstein, et al.Journal of the American Chemical Society|January 3, 2025
Photochemical Deracemization of 4,7-Diaza-1-isoindolinones by Unidirectional Hydrogen Atom ShuttlingPhilip Freund, Mike Pauls, Daria Babushkina, et al.Pageof 6