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
Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds
K.R. Kittilstved, L. Aboshyan Sorgho,
N. Amstutz
, P.L.W. Tregenna-Piggott and
A. Hauser
Inorganic Chemistry
,
48
(16) , 2009, p7750-7764
Keywords:
high-resolution spectroscopy
•
zero-field splittings
•
anisotropic ligand fields
•
hydrogen bonding
DOI:
10.1021/ic900613p
|
unige:3542
|
Abstract
|
Article HTML
|
Article PDF
Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H
2
O)
2
L
4
]I
2
}
n/inf
(1: L=CH
3
COOC
2
H
5
, n = 1; 2: L=OC
4
H
8
, n = 2)
K.M. Fromm, G. Bernardinelli, M.J. Mayor-Lopez,
J. Weber
and H. Goesmann
Zeitschrift für anorganische und allgemeine Chemie
,
626
(7) , 2000, p1685
Keywords:
alkaline earth metals
•
calcium
•
hydrogen bonding
•
polymers (inorganic)
•
density functional calculations
•
structure elucidation
DOI:
10.1002/1521-3749(200007)626:7<1685::AID-ZAAC1685>3.0.CO;2-M
|
unige:3214
|
Abstract
|
Article PDF
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