Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
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Geometry Optimization with Machine Trained Topological AtomsUnfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+.Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.Accurate integration over atomic regions bounded by zero-flux surfaces.FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).Ad hoc methods for accurate determination of Bader's atomic boundary.
P2860
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P2860
Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
description
2007 nî lūn-bûn
@nan
2007 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Visualization and integration ...... tization into finite elements.
@ast
Visualization and integration ...... tization into finite elements.
@en
type
label
Visualization and integration ...... tization into finite elements.
@ast
Visualization and integration ...... tization into finite elements.
@en
prefLabel
Visualization and integration ...... tization into finite elements.
@ast
Visualization and integration ...... tization into finite elements.
@en
P356
P1476
Visualization and integration ...... tization into finite elements.
@en
P2093
P304
P356
10.1002/JCC.20767
P577
2007-12-01T00:00:00Z