Predicting solvent effects on the structure of porous organic molecules.
A computational approach for the prediction of the open, metastable, conformations of porous organic molecules in the presence of solvent is developed.
Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ, UK. k.jelfs@imperial.ac.uk.
Valentina
V
Santolini
Gareth A
GA
Tribello
Kim E
KE
Jelfs
D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry; D010316:Particle Size; D016062:Porosity; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties
D009930:Organic Chemicals; D009942:Organometallic Compounds; D012997:Solvents