INAQS, a generic interface for nonadiabatic QM/MM dynamics: design, implementation, and validation for GROMACS/Q-CHEM simulations
The accurate description of large molecular systems in complex environments remains an
ongoing challenge for the field of computational chemistry. This problem is even more …
ongoing challenge for the field of computational chemistry. This problem is even more …
QM/MM nonadiabatic dynamics: the SHARC/COBRAMM approach
We present the SHARC/COBRAMM approach to enable easy and efficient excited-state
dynamics simulations at different levels of electronic structure theory in the presence of …
dynamics simulations at different levels of electronic structure theory in the presence of …
Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase
Photoinduced processes play a crucial role in a multitude of important molecular
phenomena. Accurately modeling these processes in an environment other than a vacuum …
phenomena. Accurately modeling these processes in an environment other than a vacuum …
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 …
PyUNIxMD: A Python‐based excited state molecular dynamics package
Theoretical/computational description of excited state molecular dynamics is nowadays a
crucial tool for understanding light‐matter interactions in many materials. Here we present …
crucial tool for understanding light‐matter interactions in many materials. Here we present …
Predicting molecular photochemistry using machine-learning-enhanced quantum dynamics simulations
GW Richings, S Habershon - Accounts of Chemical Research, 2022 - ACS Publications
Conspectus The processes which occur after molecules absorb light underpin an enormous
range of fundamental technologies and applications, including photocatalysis to enable new …
range of fundamental technologies and applications, including photocatalysis to enable new …
COBRAMM 2.0—A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
We present a new version of the simulation software COBRAMM, a program package
interfacing widely known commercial and academic software for molecular modeling. It …
interfacing widely known commercial and academic software for molecular modeling. It …
Ab initio nonadiabatic dynamics with coupled trajectories: A rigorous approach to quantum (de) coherence
We report the first nonadiabatic molecular dynamics study based on the exact factorization
of the electron–nuclear wave function. Our approach (a coupled-trajectory mixed quantum …
of the electron–nuclear wave function. Our approach (a coupled-trajectory mixed quantum …
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 …
Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a …
Molecular dynamics (MD) simulations employing ab initio quantum mechanical and
molecular mechanical (ai-QM/MM) potentials are considered to be the state of the art, but the …
molecular mechanical (ai-QM/MM) potentials are considered to be the state of the art, but the …