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Journal of Chemical Theory and Computation
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November 26, 2015
Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals
Matthew Habgood, Sarah L Price, Gustavo Portalone, et al.
The Journal of Chemical Physics
|
March 9, 2021
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction
Alex A Aina, Alston J Misquitta, Sarah L Price
The Journal of Chemical Physics
|
November 4, 2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine
Alexander A Aina, Alston J Misquitta, Sarah L Price
Journal of the American Chemical Society
|
January 27, 2005
A new polymorph of 5-fluorouracil found following computational crystal structure predictions
Ashley T Hulme, Sarah L Price, Derek A Tocher
Chemical Communications (Cambridge, England)
|
April 9, 2011
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
Doris E Braun, Panagiotis G Karamertzanis, Sarah L Price
Journal of Chemical Theory and Computation
|
September 12, 2017
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules
Luca Iuzzolino, Anthony M Reilly, Patrick McCabe, et al.
Acta Crystallographica. Section B, Structural Science
|
July 15, 2006
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole
Harriott Nowell, Christopher S Frampton, Julie Waite, et al.
Chemical Communications (Cambridge, England)
|
April 13, 2016
Can computed crystal energy landscapes help understand pharmaceutical solids?
Sarah L Price, Doris E Braun, Susan M Reutzel-Edens
Crystal Growth & Design
|
May 12, 2025
One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods
Louise S Price, Matteo Paloni, Matteo Salvalaglio, et al.
Faraday Discussions
|
July 24, 2018
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation
Luca Iuzzolino, Patrick McCabe, Sarah L Price, et al.
Page
of 9
Search research articles
Search
Showing results (21-30 of 90) with videos related to
Sort By:
Page
of 9
Journal of Chemical Theory and Computation
|
November 26, 2015
Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals
Matthew Habgood, Sarah L Price, Gustavo Portalone, et al.
The Journal of Chemical Physics
|
March 9, 2021
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction
Alex A Aina, Alston J Misquitta, Sarah L Price
The Journal of Chemical Physics
|
November 4, 2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine
Alexander A Aina, Alston J Misquitta, Sarah L Price
Journal of the American Chemical Society
|
January 27, 2005
A new polymorph of 5-fluorouracil found following computational crystal structure predictions
Ashley T Hulme, Sarah L Price, Derek A Tocher
Chemical Communications (Cambridge, England)
|
April 9, 2011
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
Doris E Braun, Panagiotis G Karamertzanis, Sarah L Price
Journal of Chemical Theory and Computation
|
September 12, 2017
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules
Luca Iuzzolino, Anthony M Reilly, Patrick McCabe, et al.
Acta Crystallographica. Section B, Structural Science
|
July 15, 2006
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole
Harriott Nowell, Christopher S Frampton, Julie Waite, et al.
Chemical Communications (Cambridge, England)
|
April 13, 2016
Can computed crystal energy landscapes help understand pharmaceutical solids?
Sarah L Price, Doris E Braun, Susan M Reutzel-Edens
Crystal Growth & Design
|
May 12, 2025
One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods
Louise S Price, Matteo Paloni, Matteo Salvalaglio, et al.
Faraday Discussions
|
July 24, 2018
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation
Luca Iuzzolino, Patrick McCabe, Sarah L Price, et al.
Page
of 9