Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.

Item
http://www.wikidata.org/entity/Q45722173
A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols.An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals.Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction.Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions.Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis.Energy decomposition analysis in an adiabatic picture.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.
P2860

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.

Item
http://www.wikidata.org/entity/Q45722173
description
2013 nî lūn-bûn
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name
Unrestricted absolutely locali ...... teractions involving radicals.
@en
Unrestricted absolutely locali ...... teractions involving radicals.
@nl
type
label
Unrestricted absolutely locali ...... teractions involving radicals.
@en
Unrestricted absolutely locali ...... teractions involving radicals.
@nl
prefLabel
Unrestricted absolutely locali ...... teractions involving radicals.
@en
Unrestricted absolutely locali ...... teractions involving radicals.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Unrestricted absolutely locali ...... teractions involving radicals.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698