Quantum chemical computational studies on 4-Fluoro-N-(4-hydroxybenzylidene)-aniline

2019 ◽  
Author(s):  
Hasan Tanak
Keyword(s):  
Quantum Chemical ◽  
Computational Studies

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.

Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole

2012 ◽  
Vol 1027 ◽  
pp. 133-139 ◽  
Author(s):  
Ersin İnkaya ◽  
Muharrem Dinçer ◽  
Elif Korkusuz ◽  
İsmail Yıldırım ◽  
Orhan Büyükgüngör
Keyword(s):  
Quantum Chemical ◽  
Spectroscopic Characterization ◽  
Computational Studies

Computational studies on hydrates of alkaline-earth dications

1992 ◽  
Vol 70 (2) ◽  
pp. 589-595 ◽  
Author(s):  
Mariusz Klobukowski
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Computational Studies ◽  
Bond Energies ◽  
Moller Plesset ◽  
Alkaline Earth Cations

SCF and Møller–Plesset calculations were done for the hydrated alkaline-earth ions in the gas phase. The systems studied were M2+(H2O)n, where M = Mg, Ca, and Sr, and n = 1,2,3,4, and 6. The successive ion–water bond energies were in the range anticipated on the basis of extrapolation of results from experimental studies on larger hydrates. Keywords: hydrates, alkaline-earth cations, quantum-chemical calculations.

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