Electronic structure and energy descriptors for molecular crystals from quantum crystallography and X-ray charge density analysis

Project Information

XQCR

Grant agreement ID: 798633

DOI

10.3030/798633

Project closed

EC signature date 1 March 2018

Start date 1 April 2018

End date 31 March 2020

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 212 194,80

EU contribution

€ 212 194,80

Coordinated by

AARHUS UNIVERSITET
Denmark

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Publications

Peer reviewed articles (4)

Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals

Author(s): Peter R. Spackman, Li‐Juan Yu, Craig J. Morton, Michael W. Parker, Charles S. Bond, Mark A. Spackman, Dylan Jayatilaka, Sajesh P. Thomas
Published in: Angewandte Chemie International Edition, Issue 58/47, 2019, Page(s) 16780-16784, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201906602

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

Author(s): Khidhir Alhameedi, Amir Karton, Dylan Jayatilaka, Sajesh P. Thomas
Published in: IUCrJ, Issue 5/5, 2018, Page(s) 635-646, ISSN 2052-2525
Publisher: IUCR
DOI: 10.1107/s2052252518010758

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

Author(s): Sajesh P. Thomas, Arnaud Grosjean, Gavin R. Flematti, Amir Karton, Alexandre N. Sobolev, Alison J. Edwards, Ross O. Piltz, Bo B. Iversen, George A. Koutsantonis, Mark A. Spackman
Published in: Angewandte Chemie International Edition, Issue 58/30, 2019, Page(s) 10255-10259, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201905085

Non‐Classical Synthons: Supramolecular Recognition by S⋅⋅⋅O Chalcogen Bonding in Molecular Complexes of Riluzole

Author(s): Sajesh P. Thomas, Vijith Kumar, Khidhir Alhameedi, T. N. Guru Row
Published in: Chemistry – A European Journal, Issue 25/14, 2019, Page(s) 3591-3597, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201805131