The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

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http://www.wikidata.org/entity/Q56561302
Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems.Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.Where to place the positive muon in the Periodic Table?Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure.Deciphering the "chemical" nature of the exotic isotopes of hydrogen by the MC-QTAIM analysis: the positively charged muon and the muonic helium as new members of the periodic table.On the physical interpretation of the nuclear molecular orbital energy.Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds.Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation.Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution.Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions.Beyond the orthodox QTAIM: motivations, current status, prospects and challengesToward the multi-component quantum theory of atoms in molecules: a variational derivationElectric transition dipole moment in pre-Born–Oppenheimer molecular structure theoryElimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations
P2860

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

Item
http://www.wikidata.org/entity/Q56561302
description
im April 2012 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 2012
@uk
name
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
@en
The two-component quantum theory of atoms in molecules
@nl
type
label
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
@en
The two-component quantum theory of atoms in molecules
@nl
prefLabel
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
@en
The two-component quantum theory of atoms in molecules
@nl
P1433
P1476
P2860
P2888
P31
P356
P433
P478
P50
P5008
P577
P5875
P356
P1433
P1476
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
@en
P2860
P2888
P31
P356
P433
P478
P50
P5008
P577
P5875