Ab initio structural study of the B4H4 molecule. Asymmetric structure for a ‘symmetric’ system

1994 ◽  
Vol 226 (5-6) ◽  
pp. 469-474 ◽  
Author(s):  
Pavel Mach ◽  
Ivan Hubač ◽  
Aristides Mavridis
Keyword(s):  
Ab Initio ◽  
Structural Study ◽  
Symmetric System ◽  
Asymmetric Structure

scholarly journals Experimental and ab initio structural study of estertin compounds, X3SnCH2CH2CO2Me: Crystal structures of Cl3SnCH2CH2CO2Me at 120K and Br3SnCH2CH2CO2Me at 120 and 291K

2009 ◽  
Vol 921 (1-3) ◽  
pp. 244-250 ◽  
Author(s):  
Geraldo M. de Lima ◽  
Bruce F. Milne ◽  
Robson P. Pereira ◽  
Ana Maria Rocco ◽  
Janet M.S. Skakle ◽  
...  
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Structural Study

Ab initio structural study of some substituted ibuprofen derivatives as possible anti-inflammatory agents

2004 ◽  
Vol 97 (4) ◽  
pp. 883-888 ◽  
Author(s):  
M. Villa ◽  
L. Bounaim ◽  
N. Smeyers ◽  
M. L. Senent ◽  
A. Ezamarty ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Study ◽  
Anti Inflammatory

An ab initio structural study of cyanamide

1993 ◽  
Vol 279 ◽  
pp. 151-156 ◽  
Author(s):  
S.T. Kapellos ◽  
A. Mavridis
Keyword(s):  
Ab Initio ◽  
Structural Study

Ab initio perturbed ion calculations on Ni2+·KZnF3 and Ni2+ ·KMgF3. A structural study

1995 ◽  
Vol 330 (1-3) ◽  
pp. 319-323 ◽  
Author(s):  
J. Andres ◽  
A. Beltrán ◽  
J.A. Igualada ◽  
R. Llusar ◽  
V. Moliner
Keyword(s):  
Ab Initio ◽  
Structural Study

Brønsted Acid Sites in HSAPO-34 and Chabazite:  An Ab Initio Structural Study

1998 ◽  
Vol 102 (29) ◽  
pp. 5573-5580 ◽  
Author(s):  
Yannick Jeanvoine ◽  
János G. Ángyán ◽  
Georg Kresse ◽  
Jürgen Hafner
Keyword(s):  
Ab Initio ◽  
Structural Study ◽  
Acid Sites ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Brønsted Acid Sites ◽  
Brönsted Acid ◽  
Brönsted Acid Sites ◽  
Bronsted Acid Sites

scholarly journals Bio ionic liquids and water mixtures: a structural study

RSC Advances ◽  
2017 ◽  
Vol 7 (31) ◽  
pp. 19338-19344 ◽  
Author(s):  
Lorenzo Gontrani ◽  
Eleonora Scarpellini ◽  
Ruggero Caminiti ◽  
Marco Campetella
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Structural Study

In this study we have explored, by means of ab initio molecular dynamics, a subset of three different water/cho+–phe− mixtures.

Antimicrobial Investigation and Structural Study of 4′-Methylazobenzene-2-sulfenyl Thiocyanate by X-Ray Diffraction, DFT, and Ab Initio HF Calculations

2013 ◽  
Vol 24 (6) ◽  
pp. 502-509 ◽  
Author(s):  
Tirtha Bhattacharjee ◽  
Pranjit Barman ◽  
Tapan Thakuria ◽  
Rupam Sarma ◽  
Ranjan Dutta Kalita ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Hf ◽  
Hf Calculations

scholarly journals <i>Ab-Initio</i> Structural Study of SrMoO<sub>3</sub> Perovskite

2012 ◽  
Vol 03 (12) ◽  
pp. 1891-1894 ◽  
Author(s):  
Avinash Daga ◽  
Smita Sharma
Keyword(s):  
Ab Initio ◽  
Structural Study

Structural study of methyl isonicotinate by gas phase electron diffraction combined with ab initio calculations

1996 ◽  
Vol 376 (1-3) ◽  
pp. 145-150 ◽  
Author(s):  
Hajime Kiyono ◽  
Nobuhiko Kuze ◽  
Hideo Fujiwara ◽  
Hiroshi Takeuchi ◽  
Toru Egawa ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Structural Study ◽  
Gas Phase Electron Diffraction
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