Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base

1999 ◽  
Vol 110 (17) ◽  
pp. 8328-8337 ◽  
Author(s):  
E. V. Tsiper ◽  
V. Chernyak ◽  
S. Tretiak ◽  
S. Mukamel
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Excited State ◽  
Density Matrix

scholarly journals Tailoring the Schiff base photoswitching – a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer

2017 ◽  
Vol 19 (7) ◽  
pp. 5318-5325 ◽  
Author(s):  
Joanna Jankowska ◽  
Mario Barbatti ◽  
Joanna Sadlej ◽  
Andrzej L. Sobolewski
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Excited State ◽  
Proton Transfer ◽  
Substituent Effect ◽  
Transfer Efficiency ◽  
Excited State Proton Transfer

Dynamics reveals how to design chemical substitutions to control excited-state proton transfer efficiency.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

scholarly journals Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

2017 ◽  
Vol 39 (6) ◽  
pp. C466-C480 ◽  
Author(s):  
Purnima Ghale ◽  
Matthew P. Kroonblawd ◽  
Sue Mniszewski ◽  
Christian F. A. Negre ◽  
Robert Pavel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Parallel Computation ◽  
Graph Partitioning

Excited state proton transfer and photochromism of an aromatic Schiff base. Pico- and femtosecond kinetics of the N,N′-bis(salicylidene)-p-phenylenediamine (BSP)

2003 ◽  
Vol 369 (1-2) ◽  
pp. 80-89 ◽  
Author(s):  
Marcin Ziółek ◽  
Jacek Kubicki ◽  
Andrzej Maciejewski ◽  
Ryszard Naskrȩcki ◽  
Anna Grabowska
Keyword(s):  
Schiff Base ◽  
Excited State ◽  
Proton Transfer ◽  
Excited State Proton Transfer ◽  
Kinetics Of

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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