Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Computational methods for design of organic materials with high charge mobility
L Wang, G Nan, X Yang, Q Peng, Q Li… - Chemical Society …, 2010 - pubs.rsc.org
Charge carrier mobility is at the center of organic electronic devices. The strong couplings
between electrons and nuclear motions lead to complexities in theoretical description of …
between electrons and nuclear motions lead to complexities in theoretical description of …
Understanding the kinetics of spin-forbidden chemical reactions
JN Harvey - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
Many chemical reactions involve a change in spin-state and are formally forbidden. This
article summarises a number of previously published applications showing that a form of …
article summarises a number of previously published applications showing that a form of …
[LIVRE][B] Nonadiabatic transition: concepts, basic theories and applications
H Nakamura - 2012 - books.google.com
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a
fundamental mechanism of state and phase changes in various dynamical processes of …
fundamental mechanism of state and phase changes in various dynamical processes of …
Inclusion of machine learning kernel ridge regression potential energy surfaces in on-the-fly nonadiabatic molecular dynamics simulation
D Hu, Y **, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
We investigate a simple approach to compute a non-adiabatic thermal rate constant using
the fewest switches surface hop** (FSSH) dynamics. We study the effects of both …
the fewest switches surface hop** (FSSH) dynamics. We study the effects of both …
[LIVRE][B] Dynamics of Molecule Surface Interaction
GD Billing - 2000 - books.google.com
Chemical reactions at surfaces do not follow the same reaction dynamics as atoms in the
gas phase. The changes from" ideal" interactions depend on the electronic structure and the …
gas phase. The changes from" ideal" interactions depend on the electronic structure and the …