Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.
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Report on the sixth blind test of organic crystal structure prediction methods.Ab initio structure determination from prion nanocrystals at atomic resolution by MicroED.Convergence Properties of Crystal Structure Prediction by Quasi-Random SamplingDoes Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease.Can computed crystal energy landscapes help understand pharmaceutical solids?Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder and Stoichiometric 0.8-HydrateUnraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?Solvent Vapor Annealing of Amorphous Carbamazepine Films for Fast Polymorph Screening and Dissolution Alteration.The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models.The prediction of hole mobility in organic semiconductors and its calibration based on the grain-boundary effect.Energy-Structure-Function Maps: Cartography for Materials Discovery.Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.Pressure-driven phase transition mechanisms revealed by quantum chemistry: l-serine polymorphs.From dimers to the solid-state: Distributed intermolecular force-fields for pyridine.Dense Semi-Clathrates at High Pressure: A Study of the Water-tert-Butylamine System.Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule.Pharmaceutical crystallization with nanocellulose organogels.Supramolecular Organization of Nonstoichiometric Drug Hydrates: Dapsone.Giant strain geared to transformable H-bonded network in compressed β-D-mannose.Ab initio prediction of the polymorph phase diagram for crystalline methanol† †Electronic Supplementary Information (ESI) available: Discussion of the experimental uncertainties, additional modeling details, structure overlays, sensitivity analysis,Negative-pressure polymorphs made by heterostructural alloying.The role of fluids in high-pressure polymorphism of drugs: different behaviour of β-chlorpropamide in different inert gas and liquid mediaControl and prediction of the organic solid state: a challenge to theory and experiment
P2860
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P2860
Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年学术文章
@wuu
2015年学术文章
@zh-cn
2015年学术文章
@zh-hans
2015年学术文章
@zh-my
2015年学术文章
@zh-sg
2015年學術文章
@yue
2015年學術文章
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2015年學術文章
@zh-hant
name
Combined crystal structure pre ...... aceutical polymorph screening.
@en
Combined crystal structure pre ...... aceutical polymorph screening.
@nl
type
label
Combined crystal structure pre ...... aceutical polymorph screening.
@en
Combined crystal structure pre ...... aceutical polymorph screening.
@nl
prefLabel
Combined crystal structure pre ...... aceutical polymorph screening.
@en
Combined crystal structure pre ...... aceutical polymorph screening.
@nl
P2093
P2860
P356
P1476
Combined crystal structure pre ...... maceutical polymorph screening
@en
P2093
F P A Fabbiani
M A Neumann
O Grassmann
P2860
P2888
P356
10.1038/NCOMMS8793
P407
P577
2015-07-22T00:00:00Z