Molecular Dynamics of Reactions Forming Electronically Excited Products.

Mapping Intimacies ◽

10.21236/ada166168 ◽

1985 ◽

Author(s):

J. C. Polanyi

Keyword(s):

Molecular Dynamics ◽

Electronically Excited

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Molecular-dynamics simulation of ejection processes in electronically excited solid Ne

EPL (Europhysics Letters) ◽

10.1209/epl/i1996-00226-8 ◽

1996 ◽

Vol 36 (4) ◽

pp. 301-306 ◽

Author(s):

Ł Dutkiewicz ◽

R Pędrys ◽

J Schou

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Electronically Excited

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Molecular dynamics in electronically excited states using time-dependent density functional theory

Molecular Physics ◽

10.1080/00268970512331339378 ◽

2005 ◽

Vol 103 (6-8) ◽

pp. 963-981 ◽

Author(s):

Ivano Tavernelli * ◽

Ute F. Röhrig ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Ultrafast structural dynamics in electronically excited solid neon. II. Molecular-dynamics simulations of the electronic bubble formation

Physical Review B ◽

10.1103/physrevb.67.115119 ◽

2003 ◽

Vol 67 (11) ◽

Author(s):

G. Rojas-Lorenzo ◽

J. Rubayo-Soneira ◽

F. Vigliotti ◽

M. Chergui

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Dynamics ◽

Bubble Formation ◽

Electronically Excited ◽

Dynamics Simulations

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Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1614-x ◽

2015 ◽

Vol 134 (2) ◽

Author(s):

Juan Pablo Martínez ◽

Sílvia Osuna ◽

Miquel Solà ◽

Alexander Voityuk

Keyword(s):

Molecular Dynamics ◽

Excited States ◽

Charge Separation ◽

Dft Study ◽

Electronically Excited States ◽

Td Dft ◽

Electronically Excited ◽

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Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Chemical Reviews ◽

10.1021/cr500628b ◽

2015 ◽

Vol 115 (12) ◽

pp. 6217-6263 ◽

Author(s):

Elizabeth Brunk ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Excited States ◽

Biological Systems ◽

Quantum Mechanical ◽

Electronically Excited States ◽

Electronically Excited ◽

Dynamics Simulations

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Modeling processes of non-radiative relaxation of electronically excited states of fluorescent probe 4-dimethylaminochalcone and its complexes with water using non-adiabatic molecular dynamics

Journal of Photochemistry and Photobiology A Chemistry ◽

10.1016/j.jphotochem.2014.01.006 ◽

2014 ◽

Vol 278 ◽

pp. 89-96 ◽

Author(s):

Boris M. Polyak ◽

Ruslan A. Sakovich ◽

Samvel K. Gularyan ◽

Alexey N. Romanov ◽

Svetlana I. Isakova

Keyword(s):

Molecular Dynamics ◽

Fluorescent Probe ◽

Excited States ◽

Modeling Processes ◽

Radiative Relaxation ◽

Electronically Excited States ◽

Electronically Excited

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Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine

The Journal of Physical Chemistry A ◽

10.1021/jp0723665 ◽

2007 ◽

Vol 111 (34) ◽

pp. 8500-8508 ◽

Author(s):

Hanneli R. Hudock ◽

Benjamin G. Levine ◽

Alexis L. Thompson ◽

Helmut Satzger ◽

D. Townsend ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Photoelectron Spectroscopy ◽

Ab Initio Molecular Dynamics ◽

Time Resolved ◽

Electronically Excited

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Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

The Journal of Chemical Physics ◽

10.1063/1.4869193 ◽

2014 ◽

Vol 140 (13) ◽

pp. 134306 ◽

Author(s):

Kristina D. Closser ◽

Oliver Gessner ◽

Martin Head-Gordon

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Excited States ◽

Ab Initio Molecular Dynamics ◽

Electronically Excited States ◽

Helium Clusters ◽

Electronically Excited

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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