The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Top Cited Papers
- 15 December 2006
- journal article
- Published by Elsevier in Journal of Photochemistry and Photobiology A: Chemistry
- Vol. 190 (2-3) , 228-240
- https://doi.org/10.1016/j.jphotochem.2006.12.008
Abstract
No abstract availableKeywords
This publication has 89 references indexed in Scilit:
- How the Counterion Affects Ground- and Excited-State Properties of the Rhodopsin ChromophoreThe Journal of Physical Chemistry B, 2004
- The Photoisomerization Mechanism of Azobenzene: A Semiclassical Simulation of Nonadiabatic DynamicsChemistry – A European Journal, 2004
- An ab initio study of the structures and energetics of the planar ground and 90°‐twisted excited states of substituted ethylenesInternational Journal of Quantum Chemistry, 2001
- Semiclassical description of nonadiabatic quantum dynamics: Application to the S1–S2 conical intersection in pyrazineThe Journal of Chemical Physics, 2000
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992
- Molecular dynamics with electronic transitionsThe Journal of Chemical Physics, 1990
- Critically heterosymmetric biradicaloid geometries of of protonated Schiff basesTheoretical Chemistry Accounts, 1987
- Electronic spectra from molecular dynamics: a simple approachThe Journal of Physical Chemistry, 1984
- A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clustersThe Journal of Chemical Physics, 1982
- On the Quantum Correction For Thermodynamic EquilibriumPhysical Review B, 1932