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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
(Elsevier, 2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules
and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are
mostly used to quickly ...
Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Retarded Green's-Function Calculation of Magnetic Resonance Relaxation Time TI for Rotating Molecules or Atomic Groups in Solids
(Journal of Magnetic Resonance, 2017)
Bonding of water to copper atom at an almost random interaction
(Revista Mexicana de Física, 2010)
Radiative association of Ti and O atoms
(Oxford University Press, 2012-11-01)
Rate coefficients for the radiative association of titanium and oxygen atoms to form the titanium monoxide (TiO) molecule are estimated. The radiative association of Ti(F-3) and O(P-3) atoms is dominated by an approach ...
Radiative association of Ti and O atoms
(Oxford University Press, 2012-11-01)
Rate coefficients for the radiative association of titanium and oxygen atoms to form the titanium monoxide (TiO) molecule are estimated. The radiative association of Ti(F-3) and O(P-3) atoms is dominated by an approach ...
The radiative association of P and O atoms
(Oxford Univ Press, 2016-04-11)
The formation of PO from the radiative association of phosphorus and oxygen atoms has been estimated by accurate quantum chemistry calculations. The radiative association of P and O atoms along the B-2 Sigma(+) potential ...
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach
(Wiley VCH Verlag, 2016-09)
The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both ...
Mean-field description of collapsing and exploding Bose-Einstein condensates
(2002-07-01)
Numerical simulations based on the time-dependent mean-field Gross-Pitaevskii equation was performed to explain the dynamics of collapsing and exploding Bose-Einstein condensates (BEC) of 85Rb atoms. The atomic interaction ...