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Poster - 03 Structure prediction: Crystal structure prediction
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Presentations | |
ID: 1930
/ Poster - 03 Structure prediction: 1
Poster session abstracts Poster Poster session abstracts ID: 758
/ Poster - 03 Structure prediction: 2
Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Data-driven discovery in crystallography Keywords: Force Field, Machine Learning, Gibb's Energy, Crystal Structure Predicition Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography 1CRS4, Pula, Italy; 2FlexCryst, Uttenreuth, Germany External Resource: https://www.xray.cz/iucrp/P_127
ID: 915
/ Poster - 03 Structure prediction: 3
Chemical crystallography, crystal structures Poster MS: Crystal structure prediction, Porous framework materials for gas adsorption/separation, Function and application of porous crystals Keywords: Porous organic cages, modelling, coarse graining Predicting the packing behaviour of porous organic cages Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, London, W12 0BZ, UK External Resource: https://www.xray.cz/iucrp/P_128
ID: 859
/ Poster - 03 Structure prediction: 4
Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Handling of big data in crystallography, Data-driven discovery in crystallography Keywords: Machine Learning, Solvent Prediction, CSD, big data Come for the drug, stay for the solvent! The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB1 2EZ, UK External Resource: https://www.xray.cz/iucrp/P_129
ID: 1602
/ Poster - 03 Structure prediction: 5
Chemical crystallography, crystal structures Poster MS: Crystal structure prediction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Metal-nucleotide interactions, ternary complex, coordination polymer, single crystal structure Structural characterization of Cu-tpy-nucleotide ternary complexes Indian Institute of Science, Bengaluru, India External Resource: https://www.xray.cz/iucrp/P_130
ID: 1917
/ Poster - 03 Structure prediction: 6
Theory, computation, modelling, data, standards Poster MS: Crystal structure prediction Keywords: paracetamol, PSO CSP: Paracetamol via Grid Search & PSO FSNPE,Czech Technical University in Prague, Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_722
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