scholarly journals The Creation of C13H20BeLi2SeSi. The Proposal of a Bio- Inorganic Molecule, Using Ab Initio Methods for The Genesis of a Nano Membrane

2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Ricardo Gobato
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Inorganic Molecule ◽  
The Creation

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

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

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods
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