Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

1992 ◽  
Vol 114 (8) ◽  
pp. 2880-2883 ◽  
Author(s):  
Norman L. Allinger ◽  
Lawrence R. Schmitz ◽  
Ioan Motoc ◽  
Charles Bender ◽  
Jan K. Labanowski
Keyword(s):  
Ab Initio ◽  
Molecular Mechanics ◽  
Organic Molecules ◽  
Heats Of Formation

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.

Heats of formation of organic molecules by ab initio methods: Thiaalkanes

1992 ◽  
Vol 3 (1) ◽  
pp. 69-72 ◽  
Author(s):  
Norman L. Allinger ◽  
Linrong Yang ◽  
Ioan Motoc ◽  
Charles Bender ◽  
Jan K. Labanowski
Keyword(s):  
Ab Initio ◽  
Organic Molecules ◽  
Heats Of Formation ◽  
Ab Initio Methods

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Heats of formation of organic molecules byAb Initio calculations: Carboxylic acids and esters

1992 ◽  
Vol 13 (7) ◽  
pp. 838-841 ◽  
Author(s):  
Norman L. Allinger ◽  
Lawrence R. Schmitz ◽  
Ioan Motoc ◽  
Charles Bender ◽  
Jan K. Labanowski
Keyword(s):  
Carboxylic Acids ◽  
Organic Molecules ◽  
Heats Of Formation
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