Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

2005 ◽  
Vol 45 (1) ◽  
pp. 106-114 ◽  
Author(s):  
Tatiana I. Netzeva ◽  
Aynur O. Aptula ◽  
Emilio Benfenati ◽  
Mark T. D. Cronin ◽  
Giuseppina Gini ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Chemicals ◽  
Ab Initio Methods

scholarly journals Description of the Electronic Structure of Organic Chemicals Using Semiempirical and ab initio Methods for Development of Toxicological QSARs.

ChemInform ◽  
2005 ◽  
Vol 36 (15) ◽  
Author(s):  
Tatiana I. Netzeva ◽  
Aynur O. Aptula ◽  
Emilio Benfenati ◽  
Mark T. D. Cronin ◽  
Giuseppina Gini ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Chemicals ◽  
Ab Initio Methods

Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods

2003 ◽  
Vol 81 (1-2) ◽  
pp. 225-231 ◽  
Author(s):  
S Jenkins ◽  
S R Kirk ◽  
A S Côté ◽  
D K Ross ◽  
I Morrison
Keyword(s):  
Electronic Structure ◽  
Density Distribution ◽  
Charge Density ◽  
Ab Initio ◽  
Normal Modes ◽  
Cost Effective ◽  
Ab Initio Methods ◽  
Charge Density Distribution ◽  
The Creation

The charge-density distribution in various phases of ice is used to explore the information that can be obtained about the preferred directions of motion of atoms so as to investigate the possibility of the creation of more efficient and computationally cost-effective dynamical matrices. PACS Nos.: 63.20Dj, 31.90+s, 71.10-w

Electronic structure and photoemission properties of EuF3 and EuCo2X2 (X = Si, Ge) compounds by ab initio methods

2007 ◽  
Vol 442 (1-2) ◽  
pp. 239-241 ◽  
Author(s):  
J. Deniszczyk ◽  
W. Burian ◽  
P. Maślankiewicz ◽  
J. Szade
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Methods

scholarly journals Электронная структура и диффузия натрия в Na-=SUB=-4-x-=/SUB=-K-=SUB=-x-=/SUB=-Mg(MoO_4)-=SUB=-3-=/SUB=-

2021 ◽  
Vol 63 (10) ◽  
pp. 1605
Author(s):  
Д.В. Суетин ◽  
А.В. Сердцев ◽  
Н.И. Медведева
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Band Gap ◽  
High Temperatures ◽  
Sharp Increase ◽  
Ab Initio Methods ◽  
Two Dimensional ◽  
One Dimensional ◽  
And Migration ◽  
Sodium Diffusion

The electronic structure and sodium diffusion in Na4-xKxMg(MoO4)3 with an alluadite structure have been investigated by ab initio methods. It was found that this molybdate is an insulator with a band gap of 3.5 eV for x = 0.25. The most probable positions of potassium in the sodium sublattice have been determined, and the preferred pathways for sodium migration have been established. It has been shown that the barriers to sodium diffusion in Na4-xKxMg(MoO4)3 significantly depend on the composition, position of potassium, and migration path. The introduction of potassium leads to a significant decrease in the barriers to both one-dimensional (1D) and two-dimensional (2D) sodium diffusion. However, the presence of potassium in 1D channels can hinder the rapid migration of sodium, and a sharp increase in conductivity occurs only at high temperatures due to the order-disorder transition.

CH2 revisited

2004 ◽  
Vol 82 (6) ◽  
pp. 684-693 ◽  
Author(s):  
Apostolos Kalemos ◽  
Thom H Dunning Jr. ◽  
Aristides Mavridis ◽  
James F Harrison
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Key Words ◽  
State Of The Art ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
H Channels ◽  
Potential Curves

The first four states of the CH2 molecule ([Formula: see text]3B1, ã1 A1, [Formula: see text]1A1, and [Formula: see text]1A1) are examined using state-of-the-art ab initio methods and basis sets. The construction of potential energy curves with respect to the C + H2 and CH + H channels provides significant clues to understanding the geometric and electronic structure of the above states. All of our numerical findings are in excellent agreement with the existing experimental data. Key words: CH2, MRCI, potential curves, vbL icons.

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