Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. PhilosophyElectronic Supplementary Information (ESI) is available: the GAUSSIAN input files, the Pixel-SCDS input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311831b/

CrystEngComm ◽  
2003 ◽  
Vol 5 (76) ◽  
pp. 429 ◽  
Author(s):  
A. Gavezzotti
Keyword(s):  
Crystal Structures ◽  
Quantitative Evaluation ◽  
Realistic Model ◽  
Organic Crystal ◽  
Supplementary Information ◽  
Intermolecular Potentials ◽  
Input And Output ◽  
Gaussian Input

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

2010 ◽  
Vol 12 (30) ◽  
pp. 8478 ◽  
Author(s):  
Sarah L. Price ◽  
Maurice Leslie ◽  
Gareth W. A. Welch ◽  
Matthew Habgood ◽  
Louise S. Price ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Organic Crystal ◽  
Intermolecular Potentials

Deriving intermolecular potentials for predicting the crystal structures of polar molecules

1996 ◽  
Vol 73 (1) ◽  
pp. 117-125 ◽  
Author(s):  
David S. Coombes
Keyword(s):  
Crystal Structures ◽  
Polar Molecules ◽  
Intermolecular Potentials

Use of Atom-Atom Potentials in the Determination of Organic Crystal Structures

1979 ◽  
Vol 50 (1) ◽  
pp. 175-178 ◽  
Author(s):  
S. Ramdas
Keyword(s):  
Crystal Structures ◽  
Organic Crystal

scholarly journals Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

2010 ◽  
Vol 66 (5) ◽  
pp. 544-558 ◽  
Author(s):  
Jacco van de Streek ◽  
Marcus A. Neumann
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Density Functional ◽  
Unit Cell ◽  
Organic Crystal ◽  
Large Temperature ◽  
Unit Cell Parameters ◽  
Functional Theory ◽  
Cell Parameters ◽  
Experimental Crystal

This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

Influence of Valsalva sinus on flow field around the aortic valve and the valve charactaristics (Quantitative evaluation by experiments in vitro using a realistic model)

2006 ◽  
Vol 39 ◽  
pp. S618-S619 ◽  
Author(s):  
T. Tajikawa ◽  
K. Ohba ◽  
S.-I. Iida ◽  
M. Yoshida ◽  
F. Tsukiyama
Keyword(s):  
Aortic Valve ◽  
Flow Field ◽  
Quantitative Evaluation ◽  
Realistic Model

Aromatic ring–aliphatic ring stacking in organic crystal structures

2002 ◽  
Vol 5 (1) ◽  
pp. 3-8 ◽  
Author(s):  
P.K.C. Paul
Keyword(s):  
Crystal Structures ◽  
Aromatic Ring ◽  
Organic Crystal
Sign in / Sign up

Export Citation Format

Share Document