about
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challengesHydrogen atoms can be located accurately and precisely by x-ray crystallographyAccurate H-atom parameters from X-ray diffraction data.Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory.Crystal structure refinement with SHELXL.Quantum crystallographic charge density of urea.Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene.On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study.New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity.Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks.Estimating temperature-dependent anisotropic hydrogen displacements with the invariom database and a new segmented rigid-body analysis program.On the temperature dependence of H-U(iso) in the riding hydrogen model.Quantum crystallography.Validation of X-ray Wavefunction Refinement.Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement.DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.
P2860
Q26801564-FFB66FF5-A480-494C-840A-283FE65FA6C3Q28828187-4F7FC96A-A498-4B36-BCD7-718252F72AEEQ30858154-592D5660-25C1-4D00-B53A-5390496A4CB0Q31049432-EEBF96C5-FBFE-4B76-8C3D-8E83651281DAQ35539543-A3705BB1-E137-4012-AF8A-41FA0207E539Q37077527-4B04EB84-F70A-443F-853A-E4E915FCBFD4Q38613903-FA041981-0B47-44EC-B4A1-A8663D84C206Q38750507-37F46CEE-74FD-4F75-A85C-8A47C87E16B5Q38777400-48DE56FD-8C7E-4401-BD67-5470A5C78D52Q38906681-671A77E6-A173-4DF8-A567-6317CBA1C9E7Q40214698-C2246275-7416-42F3-8BC5-1D565AA1DB64Q40944130-EDE402A2-0CBD-4B31-9D10-CD5D78E6AA0DQ41559159-824B4D22-E7F4-4FA1-AB3D-036E62134DBEQ47424743-2FE6F58E-60DB-45C9-96E2-E329EEFC5F2DQ48200902-ED13E14E-5D68-46AB-921D-A41762AEA5B7Q51345398-20BC23EB-86EB-470C-96B8-25306ACFC09EQ52366424-F9BC460C-7C48-4CA8-9B5A-57575D4822D2
P2860
description
2014 nî lūn-bûn
@nan
2014 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Hirshfeld atom refinement.
@ast
Hirshfeld atom refinement.
@en
Hirshfeld atom refinement.
@nl
type
label
Hirshfeld atom refinement.
@ast
Hirshfeld atom refinement.
@en
Hirshfeld atom refinement.
@nl
prefLabel
Hirshfeld atom refinement.
@ast
Hirshfeld atom refinement.
@en
Hirshfeld atom refinement.
@nl
P2093
P2860
P1433
P1476
Hirshfeld atom refinement
@en
P2093
Hans-Beat Bürgi
Silvia C Capelli
Simon Grabowsky
P2860
P304
P356
10.1107/S2052252514014845
P577
2014-08-29T00:00:00Z