D. Vale Cofer-Shabica

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Observation of femtosecond molecular dynamics via pump–probe gas phase x-ray scattering

James Budarz, Michael P. Minitti, D. Vale Cofer-Shabica et al. · Journal of Physics B Atomic Molecular and Optical Physics · 2016 · 67 citations · Full text

X-ray Crystallography, X-ray Spectroscopy, Engineering +17

Toward structural femtosecond chemical dynamics: imaging chemistry in space and time

Michael P. Minitti, James Budarz, Adam Kirrander et al. · Faraday Discussions · 2014 · 54 citations

X-ray Crystallography, Molecular Dynamics, Ultraviolet Optical Pulse +14

INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

D. Vale Cofer-Shabica, Maximilian F. S. J. Menger, Qi Ou et al. · Journal of Chemical Theory and Computation · 2022 · 28 citations · Full text

Quantum Dynamic, Engineering, Gromacs Md Package +23

What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events

D. Vale Cofer-Shabica, Richard M. Stratt · The Journal of Chemical Physics · 2017 · 13 citations