The any particle molecular orbital approach: A short review of the theory and applications
The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …
methods to study atomic and molecular systems in which electrons and other particles are …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
In quest of strong Be–Ng bonds among the neutral Ng–Be complexes
The global minimum geometries of BeCN2 and BeNBO are linear BeN–CN and BeN–BO,
respectively. The Be center of BeCN2 binds He with the highest Be–He dissociation energy …
respectively. The Be center of BeCN2 binds He with the highest Be–He dissociation energy …
Covalent bonds in positron dihalides
We report a computational study on homo-and heteronuclear e+ [X− Y−] compounds formed
by two halide anions (X−, Y−= F−, Cl−, Br−) and one positron. Our results indicate the …
by two halide anions (X−, Y−= F−, Cl−, Br−) and one positron. Our results indicate the …
Isotope effects on hydrogen bonding and CH/CD− π interaction
We study the isotope effect by liquid chromatography (LC) with a variety of separation media
under reversed and normal phase conditions using the protiated and/or deuterated …
under reversed and normal phase conditions using the protiated and/or deuterated …
On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe): Relationships between Structure, Stability, and Bonding Character
The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+(Ng,
Ng'= He-Xe) compounds were explored by theoretical calculations performed at the coupled …
Ng'= He-Xe) compounds were explored by theoretical calculations performed at the coupled …
Electron superhalogens as positronium superhalogens
Positronium (Ps) exhibits the ability to form energetically stable complexes with atoms and
molecules before annihilation occurs. In particular, F, a halogen, shows the highest reported …
molecules before annihilation occurs. In particular, F, a halogen, shows the highest reported …
Two‐Positron‐bonded Dihalides: Ps2XY (X, Y=F, Cl, Br)
This study explores the energetic stability and physical properties of Ps 2 XY Ps_2XY
complexes formed by two halide anions (X−, Y−= F−, X−, Br−), and two positrons (Ps …
complexes formed by two halide anions (X−, Y−= F−, X−, Br−), and two positrons (Ps …
Pristine graphene: functionalization, fabrication, and nanocomposite materials
M Yan - Journal of physics: conference series, 2018 - iopscience.iop.org
Graphene has a wide range of unique properties including high carrier mobility, optical
transparency, and exceptional electrical and thermal conductivity. The interest in graphene …
transparency, and exceptional electrical and thermal conductivity. The interest in graphene …
[HTML][HTML] Quantum chemical studies of non-covalent interactions between the ethyl cation and rare gases
BG Oliveira - Comptes Rendus Chimie, 2014 - Elsevier
By taking into consideration the facts that rare gases (Ar, He, Kr, and Ne) are practically inert
and that the structure of the ethyl cation (C 2 H 5+) is stabilized through the …
and that the structure of the ethyl cation (C 2 H 5+) is stabilized through the …