[HTML][HTML] Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - pubs.rsc.org
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
[PDF][PDF] Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - gerit-brandenburg.de
PAPER lattice energy ranking. Phonon calculations on some of the lowest energy structures
were also performed with DFTB3-D3 methods to calculate the vibrational component of the …
were also performed with DFTB3-D3 methods to calculate the vibrational component of the …
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - 2018 - publications.goettingen-research …
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - pubmed.ncbi.nlm.nih.gov
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
[PDF][PDF] Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - pdfs.semanticscholar.org
View Journal| View Issue lattice energy ranking. Phonon calculations on some of the lowest
energy structures were also performed with DFTB3-D3 methods to calculate the vibrational …
energy structures were also performed with DFTB3-D3 methods to calculate the vibrational …
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - europepmc.org
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
[引用][C] Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - ui.adsabs.harvard.edu
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding
as an intermediate optimisation method and for free energy estimation - NASA/ADS Now on …
as an intermediate optimisation method and for free energy estimation - NASA/ADS Now on …
Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy …
L Iuzzolino, P McCabe, SL Price… - Faraday …, 2018 - discovery.ucl.ac.uk
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy …
L Iuzzolino, P McCabe, SL Price… - 2018 - publications.goettingen-research …
Successful methodologies for theoretical crystal structure prediction (CSP) on flexible
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …
pharmaceutical-like organic molecules explore the lattice energy surface to find a set of …