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 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

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

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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