Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …
in isotropic solutions and their applications. Three general classes of models are identified …
[HTML][HTML] Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
We present the result of our calculations of ultrafast electron diffraction (UED) for
cyclobutanone excited into the S 2 electronic state, which is based on the non-adiabatic …
cyclobutanone excited into the S 2 electronic state, which is based on the non-adiabatic …
A XMS-CASPT2 non-adiabatic dynamics study on pyrrole
M Heindl, L González - Computational and Theoretical Chemistry, 2019 - Elsevier
The photoinduced dynamics of pyrrole is revisited employing the independent trajectory
surface hop** methodology based on extended multi-state second order perturbation …
surface hop** methodology based on extended multi-state second order perturbation …
Using computational chemistry to design pump–probe schemes for measuring nitrobenzene radical cation dynamics
HAL Peña, DA Boateng, SL McPherson… - Physical Chemistry …, 2021 - pubs.rsc.org
The electronic potential energy surfaces of the nitrobenzene cation obtained from time-
dependent density functional theory and coupled cluster calculations are used to predict the …
dependent density functional theory and coupled cluster calculations are used to predict the …
Dissociation of hydrofluorocarbon molecules after electron impact in plasma
The process of dissociation for two hydrofluorocarbon molecules in low triplet states excited
by electron impact in plasma is investigated by ab initio molecular dynamics (AIMD). The …
by electron impact in plasma is investigated by ab initio molecular dynamics (AIMD). The …
Ultrafast decay dynamics of electronically excited 2-ethylpyrrole
W Yuan, D Yang, B Feng, Y Min, Z Chen… - Physical Chemistry …, 2021 - pubs.rsc.org
The excited-state decay dynamics of 2-ethylpyrrole following UV excitation in the
wavelength range of 254.8–218.0 nm is investigated in detail using the femtosecond time …
wavelength range of 254.8–218.0 nm is investigated in detail using the femtosecond time …
[HTML][HTML] Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation
DV Makhov, DV Shalashilin - The Journal of Chemical Physics, 2021 - pubs.aip.org
Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules
using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra …
using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra …
Nonadiabatic quantum molecular dynamics in dense manifolds of electronic states
Most nonadiabatic molecular dynamics methods require the determination of a basis of
adiabatic or diabatic electronic states at every time step, but in dense manifolds of electronic …
adiabatic or diabatic electronic states at every time step, but in dense manifolds of electronic …
Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states
Previously, we introduced two versions of the Multiconfigurational Ehrenfest (MCE)
approach to high dimensional quantum dynamics. It has been shown that the first version …
approach to high dimensional quantum dynamics. It has been shown that the first version …
[HTML][HTML] Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime
In this paper, we report a new algorithm for creating an adaptive basis set in the
Multiconfigurational Ehrenfest (MCE) method, which is termed Full Cloning (FC), and test it …
Multiconfigurational Ehrenfest (MCE) method, which is termed Full Cloning (FC), and test it …