Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).
about
Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR CrystallographyThe challenging case of the theophylline-benzamide cocrystal.A second polymorph of sodium di-hydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison.Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison.Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparisonCrystal structure of penta-sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison.Sodium potassium hydrogen citrate, NaKHC6H5O7.Sodium dipotassium citrate, NaK2C6H5O7Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison.Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5.Trisodium citrate, Na3(C6H5O7).Crystal structures of eight mono-methyl alkanes (C26-C32) via single-crystal and powder diffraction and DFT-D optimization.A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.The review on properties of solid catanionic surfactants: Main applications and perspectives of new catanionic surfactants and compounds with catanionic assisted synthesis
P2860
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P2860
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).
description
2014 nî lūn-bûn
@nan
2014 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի դեկտեմբերին 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
Validation of molecular crysta ...... ity functional theory (DFT-D).
@ast
Validation of molecular crysta ...... ity functional theory (DFT-D).
@en
type
label
Validation of molecular crysta ...... ity functional theory (DFT-D).
@ast
Validation of molecular crysta ...... ity functional theory (DFT-D).
@en
prefLabel
Validation of molecular crysta ...... ity functional theory (DFT-D).
@ast
Validation of molecular crysta ...... ity functional theory (DFT-D).
@en
P2860
P1476
Validation of molecular crysta ...... ity functional theory (DFT-D).
@en
P2093
Marcus A Neumann
P2860
P304
P356
10.1107/S2052520614022902
P577
2014-12-01T00:00:00Z