Ab Initio Methods for Electronic Structures of Crystalline Solids

1977 ◽  
pp. 274-320 ◽  
Author(s):  
Frank E. Harris
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Methods ◽  
Crystalline Solids

QUANTUM CHEMICAL STUDY OF POLYAROMATIC HYDROCARBONS IN HIGH MULTIPLICITY STATES

2007 ◽  
Vol 21 (26) ◽  
pp. 4507-4515 ◽  
Author(s):  
VOLODYMYR D. KHAVRYUCHENKO ◽  
YURIJ A. TARASENKO ◽  
VOLODYMYR V. STRELKO ◽  
OLEKSIY V. KHAVRYUCHENKO ◽  
VLADYSLAV V. LISNYAK
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Polyaromatic Hydrocarbons ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Multiplicity ◽  
Ab Initio Methods ◽  
Energetic Stability

A study of polyaromatic hydrocarbons by semiempirical PM3 and ab initio methods in MINI and STO 6G-31 bases has been performed for compounds with different numbers of rings. The optimized space and electronic structures have been derived. The multiplicity states effect on the energetic stability of the polyaromatic hydrocarbons is examined. It is shown that the high multiplicity states become more energetically preferable with the growth of the PAH size.

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

Crystal and electronic structures of superhard B2CN : An ab initio study

2012 ◽  
Vol 152 (2) ◽  
pp. 71-75 ◽  
Author(s):  
Quan Li ◽  
Dan Zhou ◽  
Hui Wang ◽  
Wanjin Chen ◽  
Baojia Wu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Study
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