The π-Fluoro Effect: An Empirical Use of Atomic Electrostatic Potentials

1981 ◽  
pp. 295-308 ◽  
Author(s):  
Joel F. Liebman ◽  
Peter Politzer ◽  
David C. Rosen
Keyword(s):  
Electrostatic Potentials

A Graphical Method to Study Electrostatic Potentials of 25 nm Channel Length DG SOI MOSFETs

2018 ◽  
Vol 10 (4) ◽  
pp. 04027-1-04027-4
Author(s):  
M. Djerioui ◽  
◽  
M. Hebali ◽  
D. Chalabi ◽  
A. Saidane ◽  
...  
Keyword(s):  
Graphical Method ◽  
Channel Length ◽  
Electrostatic Potentials

Some Approximate Atomic and Molecular Energy Formulas

2003 ◽  
Vol 68 (1) ◽  
pp. 61-74 ◽  
Author(s):  
Peter Politzer ◽  
Abraham F. Jalbout ◽  
Ping Jin
Keyword(s):  
Density Functional ◽  
Electrostatic Potentials ◽  
Hartree Fock ◽  
Chemical Potentials ◽  
Approximate Formulas

We have tested several approximate formulas that relate atomic and molecular energies to the electrostatic potentials at the nuclei, V0 and V0,A, respectively. They are based upon the assumption that the chemical potentials can be neglected relative to V0 and V0,A. Exact, Hartree-Fock and density-functional values were used for the latter. The results are overall encouraging; the errors in the energies generally decrease markedly as the nuclear charges Z increase and the assumptions become more valid. Improvement is needed, however, in fitting the V0 and V0,A to Z.

A comparison of different electrostatic potentials on prediction accuracy in CoMFA and CoMSIA studies

2010 ◽  
Vol 45 (4) ◽  
pp. 1544-1551 ◽  
Author(s):  
Keng-Chang Tsai ◽  
Yu-Chen Chen ◽  
Nai-Wan Hsiao ◽  
Chao-Li Wang ◽  
Chih-Lung Lin ◽  
...  
Keyword(s):  
Prediction Accuracy ◽  
Electrostatic Potentials

Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation

2009 ◽  
Vol 113 (39) ◽  
pp. 10527-10533 ◽  
Author(s):  
Hai-Anh Le ◽  
Adrian M. Lee ◽  
Ryan P. A. Bettens
Keyword(s):  
Ab Initio ◽  
Electrostatic Potentials

Study of the molecular electrostatic potentials of zeolites: the acidity in offretite

1988 ◽  
Vol 92 (15) ◽  
pp. 4456-4461 ◽  
Author(s):  
A. Goursot ◽  
F. Fajula ◽  
C. Daul ◽  
J. Weber
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Evaluation of a finite multipole expansion technique for the computation of electrostatic potentials of dibenzo-p-dioxins and related systems

1990 ◽  
Vol 11 (1) ◽  
pp. 112-120 ◽  
Author(s):  
Jane S. Murray ◽  
M. Edward Grice ◽  
Peter Politzer ◽  
James R. Rabinowitz
Keyword(s):  
Multipole Expansion ◽  
Electrostatic Potentials ◽  
Expansion Technique

Comment on “Computing molecular electrostatic potentials with the PRISM algorithm”

1994 ◽  
Vol 218 (5-6) ◽  
pp. 593-594 ◽  
Author(s):  
Shridhar R. Gadre ◽  
Rajendra N. Shirsat
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials
Sign in / Sign up

Export Citation Format

Share Document