- In
quantum chemistry, the
quantum theory of
atoms in
molecules (
QTAIM),
sometimes referred to as
atoms in
molecules (AIM), is a
model of
molecular and...
- Pichierri, F.
Substituent effects in
cubane and hypercubane: a DFT and
QTAIM study.
Theor Chem Acc 2017; 136: 114. doi:10.1007/s00214-017-2144-5 Krafft...
-
localization function (ELF) and the
quantum theory of
atoms in
molecules (AIM or
QTAIM). The idea of a
correlation between molecular geometry and
number of valence...
- Pichierri, F.
Substituent effects in
cubane and hypercubane: a DFT and
QTAIM study.
Theor Chem Acc 2017; 136: 114. doi:10.1007/s00214-017-2144-5 Krafft...
-
action principles are used in the
quantum theory of
atoms in
molecules (
QTAIM), a way of
decomposing the
computed electron density of
molecules in to...
-
density functional theory (DFT) and the
quantum theory of
atoms in
molecules (
QTAIM), this bond and its
topology have been
thoroughly investigated, and some...
-
comparable to
carbonyl transition metal complexes. Com****tional
methods such as
QTAIM (Quantum
Theory of
Atoms in Molecules) and EDA-NOCV (Energy Decomposition...
-
natural resonance theory (NRT), and
quantum theory of
atoms in
molecules (
QTAIM) in an
attempt to
better describe the
bonding in
these molecules. For the...
- back-donation, a
determination which was
further supported by the authors’
QTAIM analysis. The
reported Laplacian contour maps of
these species displa****...
- (2009-01-22). "Relation
between bond
order and
delocalization index of
QTAIM".
Chemical Physics Letters. 468 (4): 129–133. Bibcode:2009CPL...468..129F...
