Insights for Light-Driven Molecular Devices from ab initio Multiple Spawning Excited-State Dynamics of Organic and Biological Chromophores

ChemInform ◽  
2006 ◽  
Vol 37 (18) ◽  
Author(s):  
Todd J. Martinez
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Molecular Devices ◽  
Excited State Dynamics ◽  
Multiple Spawning

Computational Photobiology and Beyond

2010 ◽  
Vol 63 (3) ◽  
pp. 413 ◽  
Author(s):  
Igor Schapiro ◽  
Mikhail N. Ryazantsev ◽  
Wan Jian Ding ◽  
Mark M. Huntress ◽  
Federico Melaccio ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Molecular Devices ◽  
Computational Studies ◽  
Computational Investigation

In this paper we review the results of a group of computational studies of the spectroscopy and photochemistry of light-responsive proteins. We focus on the use of quantum mechanics/molecular mechanics protocols based on a multiconfigurational quantum chemical treatment. More specifically, we discuss the use, limitations, and application of the ab initio CASPT2//CASSCF protocol that, presently, constitutes the method of choice for the investigation of excited state organic molecules, most notably, biological chromophores and fluorophores. At the end of this Review we will also see how the computational investigation of the visual photoreceptor rhodopsin is providing the basis for the design of light-driven artificial molecular devices.

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

2014 ◽  
Vol 140 (20) ◽  
pp. 204303 ◽  
Author(s):  
Camille Lévêque ◽  
Horst Köppel ◽  
Richard Taïeb
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited State Dynamics ◽  
Photon Ionization

Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

2003 ◽  
Vol 125 (42) ◽  
pp. 12710-12711 ◽  
Author(s):  
Chaehyuk Ko ◽  
Benjamin Levine ◽  
A. Toniolo ◽  
Leslie Manohar ◽  
Seth Olsen ◽  
...  
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Photoactive Yellow Protein ◽  
Excited State Dynamics
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