Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
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 …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti - Chemical reviews, 2018 - ACS Publications
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Multireference electron correlation methods: Journeys along potential energy surfaces
JW Park, R Al-Saadon, MK MacLeod… - Chemical …, 2020 - ACS Publications
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
M Persico, G Granucci - Theoretical Chemistry Accounts, 2014 - Springer
We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …
Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
F Plasser, R Crespo-Otero, M Pederzoli… - Journal of Chemical …, 2014 - ACS Publications
Surface hopping dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
On-the-fly CASPT2 surface-hopping dynamics
JW Park, T Shiozaki - Journal of chemical theory and computation, 2017 - ACS Publications
We report the development of programs for on-the-fly surface-hopping dynamics simulations
in the gas and condensed phases on the potential energy surfaces computed by multistate …
in the gas and condensed phases on the potential energy surfaces computed by multistate …
Highly efficient surface hopping dynamics using a linear vibronic coupling model
We report an implementation of the linear vibronic coupling (LVC) model within the surface
hopping dynamics approach and present utilities for parameterizing this model in a blackbox …
hopping dynamics approach and present utilities for parameterizing this model in a blackbox …