The ab initio prediction of yet unknown molecular crystal structures by solving the crystal packing problem

1994 ◽  
Vol 1 (2) ◽  
pp. 177-185 ◽  
Author(s):  
Heinrich R. Karfunkel ◽  
Frank J. J. Leusen ◽  
Robert J. Gdanitz
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Molecular Crystal ◽  
Crystal Packing ◽  
Packing Problem ◽  
Ab Initio Prediction

Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams

2014 ◽  
Vol 47 (9) ◽  
pp. 2721-2730 ◽  
Author(s):  
So Hirata ◽  
Kandis Gilliard ◽  
Xiao He ◽  
Jinjin Li ◽  
Olaseni Sode
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Crystal Structures ◽  
Molecular Crystal

The prediction of yet-unknown molecular crystal structures by solving the packing problem

1993 ◽  
Vol 11 (4) ◽  
pp. 275-276 ◽  
Author(s):  
RobertJ. Gdanitz ◽  
HeinrichR. Karfunkel ◽  
FrankJ.J. Leusen
Keyword(s):  
Crystal Structures ◽  
Molecular Crystal ◽  
Packing Problem

Ab Initio Determination of Molecular Crystal Structures using Powder Diffraction Data from a Laboratory X-Ray Source

1993 ◽  
Vol 133-136 ◽  
pp. 207-212 ◽  
Author(s):  
P. Lightfood ◽  
M.J. Tremayne ◽  
Kenneth D.M. Harris ◽  
C. Glidewell ◽  
K. Shankland ◽  
...  
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Molecular Crystal ◽  
Powder Diffraction Data ◽  
X Ray

scholarly journals Ab initio prediction of the polymorph phase diagram for crystalline methanol

2018 ◽  
Vol 9 (20) ◽  
pp. 4622-4629 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Phase Diagram ◽  
Ab Initio ◽  
Molecular Crystal ◽  
Phase Boundaries ◽  
Ab Initio Prediction ◽  
Thermodynamic Phase

Thermodynamic phase boundaries for three molecular crystal polymorphs are mapped out with ∼0.5 kJ mol−1 accuracy.

Advancing the use of Voronoi–Dirichlet polyhedra to describe interactions in organic molecular crystal structures by the example of galunisertib polymorphs

CrystEngComm ◽  
2021 ◽  
Author(s):  
Viktor N. Serezhkin ◽  
Anton V. Savchenkov
Keyword(s):  
Crystal Structures ◽  
Molecular Crystal ◽  
Noncovalent Interactions ◽  
Organic Molecular Crystal ◽  
Universal Approach ◽  
Structure Properties

The universal approach for studying structure/properties relationships shows that every polymorph of galunisertib is characterized with unique noncovalent interactions.

Sign in / Sign up

Export Citation Format

Share Document