Quantum simulation of conical intersections
Y Wang, DA Mazziotti - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
We explore the simulation of conical intersections (CIs) on quantum devices, setting the
groundwork for potential applications in nonadiabatic quantum dynamics within molecular …
groundwork for potential applications in nonadiabatic quantum dynamics within molecular …
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …
Minimum Energy Conical Intersection Optimization Using DFT/MRCI (2)
TY Wang, SP Neville… - Journal of Chemical Theory …, 2024 - ACS Publications
The combined density functional theory and multireference configuration interaction
(DFT/MRCI) method is a semiempirical electronic structure approach that is both …
(DFT/MRCI) method is a semiempirical electronic structure approach that is both …
Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings
J Sanz García, R Maskri… - Journal of Chemical …, 2024 - ACS Publications
We present two alternative methods for optimizing minimum energy conical intersection
(MECI) molecular geometries without knowledge of the derivative coupling (DC). These …
(MECI) molecular geometries without knowledge of the derivative coupling (DC). These …