An efficient method for computing the QTAIM topology of a scalar field: the electron density case.
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Shedding light on the photochemistry of coinage-metal phosphorescent materials: a time-resolved Laue diffraction study of an Ag(I)-Cu(I) tetranuclear complexQuantified electrostatic preorganization in enzymes using the geometry of the electron charge density.Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.A DFT study to unravel the ligand exchange kinetics and thermodynamics of Os(VIII) oxo/hydroxido/aqua complexes in aqueous matrices.DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.The influence of zero-flux surface motion on chemical reactivity.Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
P2860
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P2860
An efficient method for computing the QTAIM topology of a scalar field: the electron density case.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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name
An efficient method for comput ...... ld: the electron density case.
@en
An efficient method for comput ...... ld: the electron density case.
@nl
type
label
An efficient method for comput ...... ld: the electron density case.
@en
An efficient method for comput ...... ld: the electron density case.
@nl
prefLabel
An efficient method for comput ...... ld: the electron density case.
@en
An efficient method for comput ...... ld: the electron density case.
@nl
P2860
P356
P1476
An efficient method for comput ...... ld: the electron density case.
@en
P2093
Juan I Rodríguez
P2860
P304
P356
10.1002/JCC.23180
P577
2012-11-23T00:00:00Z