scholarly journals Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

2020 ◽  
Author(s):  
Renny Mathew ◽  
Karolina A. Uchman ◽  
Lydia Gkoura ◽  
Chris J. Pickard ◽  
Maria Baias
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Crystal Structure Prediction

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

2010 ◽  
Vol 132 (8) ◽  
pp. 2564-2566 ◽  
Author(s):  
Elodie Salager ◽  
Graeme M. Day ◽  
Robin S. Stein ◽  
Chris J. Pickard ◽  
Bénédicte Elena ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Solid State Nmr Spectroscopy

scholarly journals Solid‐State NMR‐Driven Crystal Structure Prediction of Molecular Crystals: The Case of Mebendazole

2021 ◽  
Author(s):  
Federica Bravetti ◽  
Simone Bordignon ◽  
Edith Alig ◽  
Daniel Eisenbeil ◽  
Lothar Fink ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Molecular Crystals ◽  
Crystal Structure Prediction

scholarly journals Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

CrystEngComm ◽  
2015 ◽  
Vol 17 (12) ◽  
pp. 2504-2516 ◽  
Author(s):  
Doris E. Braun ◽  
Thomas Gelbrich ◽  
Volker Kahlenberg ◽  
Ulrich J. Griesser
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carbon Tetrachloride ◽  
Structure Prediction ◽  
Experimental Studies ◽  
Close Packing ◽  
Crystal Structure Prediction ◽  
Role Of Solvent

Crystal structure prediction combined with experimental studies unveil the structural and thermodynamic features of three non-solvated forms and a carbon tetrachloride solvate of 4-aminoquinaldine and provide intriguing insights into void structures and the role of solvent inclusion.

Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction

2021 ◽  
Author(s):  
Daniel Tchoń ◽  
David Bowskill ◽  
Isaac Sugden ◽  
Piotr Piotrowski ◽  
Anna Makal
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Prediction ◽  
Luminescence Properties ◽  
Prediction Methods ◽  
Crystal Structure Prediction

New polymorphs of 1,8-diacetylpyrene (2′′AP) exhibit distinct packing-dependent and pressure-dependent luminescence in the solid state and illustrate the usefulness of crystal structure prediction methods.

scholarly journals Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

2013 ◽  
Vol 15 (21) ◽  
pp. 8069 ◽  
Author(s):  
Maria Baias ◽  
Cory M. Widdifield ◽  
Jean-Nicolas Dumez ◽  
Hugh P. G. Thompson ◽  
Timothy G. Cooper ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
1H Nmr ◽  
Structure Prediction ◽  
1H Nmr Spectroscopy ◽  
Crystal Structure Prediction ◽  
Pharmaceutical Materials

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Sign in / Sign up

Export Citation Format

Share Document