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

AB INITIO AND DFT THEORETICAL INVESTIGATIONS ON NOVEL PORPHYRIN–FULLERENE SUPRAMOLECULAR DYADS FOR PHOTOVOLTAIC DEVICES

2008 ◽  
Vol 07 (05) ◽  
pp. 1055-1069 ◽  
Author(s):  
TAPAS MANNA ◽  
SUMANTA BHATTACHARYA
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Conformational Stability ◽  
Density Functional Theory Calculations ◽  
Orbital State ◽  
Highest Occupied Molecular Orbital ◽  
Theoretical Investigations ◽  
Lowest Unoccupied Molecular Orbital ◽  
Porphyrin Moiety

The conformational stability and electronic structures of novel H 2-(1) and Zn-tetraphenylporphyrin–[60]fullerene (2) dyads, in which the [60]fullerene is directly linked to the tetrapyrrolic rings by ethynylenephenylene subunits, have been studied by ab initio and density functional theory calculations. From the investigation on frontier molecular orbitals, it was found that the lowest unoccupied molecular orbital state of these supramolecules is localized on the fullerene and that the highest occupied molecular orbital state is localized on the porphyrin moiety. Molecular electrostatic potential maps clearly demonstrate the electron transfer phenomena from the porphyrin moiety to the fullerene in dyads 1 and 2.

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