Hi! I'm Jordan: a PostDoc in the Day Group at Southampton!
Come talk to me about crystal structure prediction methods!
#chemsky #compchemsky #compchem #crystalstructureprediction
Come talk to me about crystal structure prediction methods!
#chemsky #compchemsky #compchem #crystalstructureprediction
November 18, 2024 at 6:10 PM
Hi! I'm Jordan: a PostDoc in the Day Group at Southampton!
Come talk to me about crystal structure prediction methods!
#chemsky #compchemsky #compchem #crystalstructureprediction
Come talk to me about crystal structure prediction methods!
#chemsky #compchemsky #compchem #crystalstructureprediction
This Crystal Growth & Design @pubs.acs.org article presents an altered method for molecular crystal structure prediction.
By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.
📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction
By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.
📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction
October 28, 2025 at 2:28 PM
This Crystal Growth & Design @pubs.acs.org article presents an altered method for molecular crystal structure prediction.
By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.
📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction
By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.
📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction
G. J. O. Beran et al.: Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction ##CrystalStructurePrediction##BlindTest##ConformationalPolymorphs... ##IUCrhttps://journals.iucr.org/paper?S2052520624005043
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction
The conformational energies and crystal energy landscapes for molecules XXXI and XXXII from the seventh blind test of crystal structure prediction are investigated with a variety of electronic structure methods. Whereas molecule XXXI can be modeled relatively straightforwardly, molecule XXXII proves challenging even for state-of-the-art quantum chemistry techniques.
journals.iucr.org
October 16, 2024 at 12:00 AM
G. J. O. Beran et al.: Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction ##CrystalStructurePrediction##BlindTest##ConformationalPolymorphs... ##IUCrhttps://journals.iucr.org/paper?S2052520624005043
Alberto Otero-de-la-Roza: Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing ##CrystalStructurePrediction##CrystalSimilarity##PowderDiffraction... ##IUCrhttps://journals.iucr.org/paper?S1600576724007489
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing
A new method is presented for utilizing experimental powder diffraction patterns to rank in silico structures generated using a crystal structure prediction protocol.
journals.iucr.org
August 31, 2024 at 12:00 AM
Alberto Otero-de-la-Roza: Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing ##CrystalStructurePrediction##CrystalSimilarity##PowderDiffraction... ##IUCrhttps://journals.iucr.org/paper?S1600576724007489
We are at #WATOC2025! Presenting two contributions about our development of #AbInitio #MonteCarlo simulations for molecular liquids and about peculiarities of #CrystalStructurePrediction for #IonicLiquids. #CompChem #PhysChem
June 26, 2025 at 7:50 PM
We are at #WATOC2025! Presenting two contributions about our development of #AbInitio #MonteCarlo simulations for molecular liquids and about peculiarities of #CrystalStructurePrediction for #IonicLiquids. #CompChem #PhysChem