Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
Theoretical studies of singlet fission: Searching for materials and exploring mechanisms
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 …
Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
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 …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Diabatic states of molecules
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …
accurate dynamics algorithms and accurate electronic structure information. Direct …
Introductory lecture: Nonadiabatic effects in chemical dynamics
Recent progress in the theoretical treatment of electronically nonadiabatic processes is
discussed. First we discuss the generalized Born–Oppenheimer approximation, which …
discussed. First we discuss the generalized Born–Oppenheimer approximation, which …
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
A semiclassical trajectory method, called the self-consistent decay of mixing (SCDM)
method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM …
method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM …
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
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 …
provides a compact and convenient starting point for dynamics calculations carried out in …
Photodissociation dynamics of phenol: Multistate trajectory simulations including tunneling
We report multistate trajectory simulations, including coherence, decoherence, and
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
Constructing diabatic potential energy matrices with neural networks based on adiabatic energies and physical considerations: Toward quantum dynamic accuracy
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 …
global diabatic potential energy matrices (PEMs) of the coupled states of molecules is …
Diabatization by machine intelligence
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 …
involving multiple electronic states. Direct nonadiabatic dynamics simulations are often …