A Japahuge, T Zeng - ChemPlusChem, 2018 - Wiley Online Library
In this Review article, a survey is given for theoretical studies in the subject of singlet fission. Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number …
In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates …
Y Shu, Z Varga, S Kanchanakungwankul… - The Journal of …, 2022 - ACS Publications
Quantitative simulations of electronically nonadiabatic molecular processes require both accurate dynamics algorithms and accurate electronic structure information. Direct …
Recent progress in the theoretical treatment of electronically nonadiabatic processes is discussed. First we discuss the generalized Born–Oppenheimer approximation, which …
A semiclassical trajectory method, called the self-consistent decay of mixing (SCDM) method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM …
H Nakamura, DG Truhlar - The Journal of chemical physics, 2002 - pubs.aip.org
Diabatic representation of coupled potential energy surfaces and their scalar couplings provides a compact and convenient starting point for dynamics calculations carried out in …
We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
C Li, S Hou, C Xie - Journal of Chemical Theory and Computation, 2023 - ACS Publications
A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the global diabatic potential energy matrices (PEMs) of the coupled states of molecules is …
Y Shu, DG Truhlar - Journal of Chemical Theory and Computation, 2020 - ACS Publications
Understanding nonadiabatic dynamics is important for chemical and physical processes involving multiple electronic states. Direct nonadiabatic dynamics simulations are often …