Ab Initio and Density Functional Studies on Internal Rotation and Corresponding Transition States in Conjugated Molecules

1995 ◽  
Vol 99 (3) ◽  
pp. 905-915 ◽  
Author(s):  
Tetsuro Oie ◽  
Igor A. Topol ◽  
Stanley K. Burt
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Density Functional ◽  
Transition States ◽  
Conjugated Molecules ◽  
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

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

CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al2O3(010) Surface

2013 ◽  
Vol 135 (34) ◽  
pp. 12634-12645 ◽  
Author(s):  
Melanie Moses-DeBusk ◽  
Mina Yoon ◽  
Lawrence F. Allard ◽  
David R. Mullins ◽  
Zili Wu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Studies
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