Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

Curchod, Basile F.E.; Campomanes, Pablo; Laktionov, Andrey; Neri, Marilisa; Penfold, Thomas J.; Vanni, Stefano; Tavernelli, Ivano; Rothlisberger, Ursula

doi:10.2533/chimia.2011.330

All Outputs (6)

Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems (2011)
Journal Article
Brunk, E., Ashari, N., Athri, P., Campomanes, P., de Carvalho, F. F., Curchod, B. F., …Rothlisberger, U. (2011). Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems. CHIMIA, 65(9), 667-671. https://doi.org/10.2533/chimia.2011.667

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water (2011)
Journal Article
Tavernelli, I., Curchod, B. F., & Rothlisberger, U. (2011). Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water. Chemical Physics, 391(1), 101-109. https://doi.org/10.1016/j.chemphys.2011.03.021

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion (2011)
Journal Article
Curchod, B. F., & Rotzinger, F. P. (2011). The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion. Inorganic Chemistry, 50(18), 8728-8740. https://doi.org/10.1021/ic102034n

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations (2011)
Journal Article
Curchod, B. F., Tavernelli, I., & Rothlisberger, U. (2011). Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations. Physical Chemistry Chemical Physics, 13(8), 3231-3236. https://doi.org/10.1039/c0cp02175j

Local control theory in trajectory-based nonadiabatic dynamics (2011)
Journal Article
Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2011). Local control theory in trajectory-based nonadiabatic dynamics. Physical Review A, 84(4), Article 042507. https://doi.org/10.1103/physreva.84.042507

Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena (2011)
Journal Article
Curchod, B. F., Campomanes, P., Laktionov, A., Neri, M., Penfold, T. J., Vanni, S., …Rothlisberger, U. (2011). Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena. CHIMIA, 65(5), 330-333. https://doi.org/10.2533/chimia.2011.330