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

Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.

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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 ◽

Cited By ~ 107

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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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 ◽

Cited By ~ 210

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 ◽

Cited By ~ 1

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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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 ◽

Cited By ~ 18

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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Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06439b ◽

2016 ◽

Vol 18 (6) ◽

pp. 4513-4526 ◽

Cited By ~ 11

Author(s):

Brady D. Garabato ◽

Neeraj Kumar ◽

Piotr Lodowski ◽

Maria Jaworska ◽

Pawel M. Kozlowski

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Td Dft ◽

Electronically Excited ◽

Dependent Density

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B12-mediated reactions.

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