Ab Initio Molecular Orbital and Density Functional Studies on the Stable Structures and Vibrational Properties oftrans- andcis-Azobenzenes

2000 ◽  
Vol 104 (34) ◽  
pp. 8114-8120 ◽  
Author(s):  
Noriyuki Kurita ◽  
Shigenori Tanaka ◽  
Satoshi Itoh
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Studies ◽  
Stable Structures

Ab Initio Molecular Orbital and Density Functional Studies on the Solvolysis of Sarin andO,S-Dimethyl Methylphosphonothiolate, a VX-like Compound

2005 ◽  
Vol 70 (22) ◽  
pp. 8649-8660 ◽  
Author(s):  
Jolita Šečkutė ◽  
Jessica L. Menke ◽  
Ryan J. Emnett ◽  
Eric V. Patterson ◽  
Christopher J. Cramer
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Studies

scholarly journals Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

2005 ◽  
Vol 3 (2) ◽  
pp. 361-369 ◽  
Author(s):  
Alan Hinchliffe ◽  
Beatrice Nikolaidi ◽  
Humberto Soscún Machado
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Coefficients ◽  
Statistical Correlation ◽  
Tensor Component ◽  
Dipole Polarizability ◽  
Functional Studies ◽  
Absolute Agreement ◽  
Different Levels ◽  
Dipole Polarizabilities

AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.

scholarly journals Ab initio density-functional studies of 13-atom Cu and Ag clusters

2019 ◽  
Vol 1252 ◽  
pp. 012009
Author(s):  
Dil K. Limbu ◽  
Michael U. Madueke ◽  
Raymond Atta-Fynn ◽  
David A. Drabold ◽  
Parthapratim Biswas
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Studies ◽  
Ag Clusters

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

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