Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions.
about
Perspective: Quantum mechanical methods in biochemistry and biophysics.Estimating and modeling charge transfer from the SAPT induction energy.Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.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.Halogen Bonds in Novel Polyhalogen Monoanions.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.On Atoms-in-Molecules Energies from Kohn-Sham Calculations.The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations.Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions.The nature of intermolecular interactions in pyridinium-anion-β-hexachlorocyclohexane molecular crystals.
P2860
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P2860
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年学术文章
@wuu
2016年学术文章
@zh-cn
2016年学术文章
@zh-hans
2016年学术文章
@zh-my
2016年学术文章
@zh-sg
2016年學術文章
@yue
2016年學術文章
@zh
2016年學術文章
@zh-hant
name
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@en
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@nl
type
label
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@en
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@nl
prefLabel
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@en
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@nl
P356
P1476
Energy Decomposition Analysis ...... g Intermolecular Interactions.
@en
P2093
P304
P356
10.1021/ACS.JCTC.6B00155
P577
2016-04-06T00:00:00Z