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Projects / Programmes source: ARIS

Modelling of interactions in crystal packing and of crystallization process

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Research activity

Code Science Field Subfield
1.04.00  Natural sciences and mathematics  Chemistry   

Code Science Field
P351  Natural sciences and mathematics  Structure chemistry 
Keywords
structural chemisty, crystal structure, molecular modelling, molecular dynamic, periodic systems
Evaluation (rules)
source: COBISS
Evaluation of bibliographic research performance indicators according to ARIS methodology
Citations Citations for bibliographic records in COBIB.SI that are linked to records in citation databases
source: WoS source: Scopus source: COBISS
Researchers (2)
no. Code Name and surname Research area Role Period No. of publications
1.  19168  PhD Primož Benkič  Chemistry  Researcher  2004  90 
2.  01063  PhD Boris Žemva  Chemistry  Head  2004  597 
Organisations (1)
no. Code Research organisation City Registration number No. of publications
1.  0106  Jožef Stefan Institute  Ljubljana  5051606000  90,753 
Abstract
Crystal structures, determined by methods of single crystal X-ray diffractometry, will be studied with methods of quantum-chemical modelling. Based on analysis of many crystal structures, stable chemical species will be defined, which properties will be modelled by methods of molecular modelling of isolated and solvated species. In crystal packing, properties of defined species will be modelled with quantum chemical methods adopted for periodic/crystal systems. Theoretical models of species will be proposed, which will be able to predict type of interactions in solvent and solid phase for specified specie. In the last stage of the project, models will be used for prediction of interactions and their symmetry, what will be starting point for structure prediction.
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