scholarly journals SSAIMS—Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

2020 ◽  
Vol 124 (30) ◽  
pp. 6133-6143 ◽  
Author(s):  
Basile F. E. Curchod ◽  
William J. Glover ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Multiple Spawning ◽  
Nonadiabatic Molecular Dynamics ◽  
Stochastic Selection

Electron–Phonon Relaxation at Au/Ti Interfaces Is Robust to Alloying: Ab Initio Nonadiabatic Molecular Dynamics

2019 ◽  
Vol 123 (37) ◽  
pp. 22842-22850 ◽  
Author(s):  
Yi-Siang Wang ◽  
Xin Zhou ◽  
John A. Tomko ◽  
Ashutosh Giri ◽  
Patrick E. Hopkins ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nonadiabatic Molecular Dynamics

Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO2Surface

2009 ◽  
Vol 131 (42) ◽  
pp. 15483-15491 ◽  
Author(s):  
Sean A. Fischer ◽  
Walter R. Duncan ◽  
Oleg V. Prezhdo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nonadiabatic Molecular Dynamics

Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation

2018 ◽  
Vol 20 (8) ◽  
pp. 5606-5616 ◽  
Author(s):  
Chao Xu ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Intersystem Crossing ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations

Ultrafast intersystem crossing mechanisms for two p- and m-nitrophenol groups (PNP and MNP) have been investigated using ab initio nonadiabatic molecular dynamics simulations at the 6SA-CASSCF level of theory.

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