Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function
P. De Silva
, J. Korchowiec and
T.A. Wesolowski
ChemPhysChem
,
13
(15) , 2012, p3462-3465
Keywords:
bonding
•
computational chemistry
•
electron density
•
electron localization function
•
single exponential decay detector
DOI:
10.1002/cphc.201200500
|
unige:23744
|
Abstract
|
Article PDF
Density Functional Study of a Helical Organic Cation
D. Bas,
P.-Y. Morgantini
,
J. Weber
and
T.A. Wesolowski
Chimia
,
57
(4) , 2003, p173-174
Keywords:
basis set
•
computational chemistry
•
density functional theory
•
exchange-correlation functional
•
helical cation
DOI:
10.2533/000942903777679460
|
unige:3240
|
Abstract
|
Article PDF
Progresses towards the advanced computational chemistry of increasingly complex systems
J. Weber
Chimia
,
54
(1-2) , 2000, p51-51
Keywords:
computational chemistry
•
COST
•
density functional theory
unige:3345
|
Abstract
|
Article PDF
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