- 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...
-
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...
- 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...
-
distributed among the five
carbon atoms.
Topology analysis was
performed using QTAIM,
which revealed no bond
critical point between Al and B. In line with a...
-
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****...
