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 …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
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 …
Nonadiabatic dynamics: The SHARC approach
S Mai, P Marquetand, L González - Wiley Interdisciplinary …, 2018 - Wiley Online Library
We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
Chemi-and bioluminescence of cyclic peroxides
Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics
M Barbatti, M Ruckenbauer, F Plasser… - Wiley …, 2014 - Wiley Online Library
The N ewton‐X program is a general‐purpose program package for excited‐state molecular
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …
Nonadiabatic dynamics with trajectory surface hopping method
M Barbatti - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
Newton-X platform: New software developments for surface hopping and nuclear ensembles
Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …
dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …
Nonadiabatic coupling in trajectory surface hopping: accurate time derivative couplings by the curvature-driven approximation
X Zhao, ICD Merritt, R Lei, Y Shu… - Journal of Chemical …, 2023 - ACS Publications
Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …