Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
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The Future of Pharmaceutical Manufacturing SciencesChemistry Central Journal themed issue: Current Topics in Chemical CrystallographyCrystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR CrystallographyData to knowledge: how to get meaning from your result.The Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.Halogen bonds in some dihalogenated phenols: applications to crystal engineeringStructure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions.The determination of crystal structures of active pharmaceutical ingredients from X-ray powder diffraction data: a brief, practical introduction, with fexofenadine hydrochloride as example.Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.Report on the sixth blind test of organic crystal structure prediction methods.Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.Lattice energies of molecular solids from the random phase approximation with singles corrections.Impact of pharmaceutical cocrystals: the effects on drug pharmacokinetics.Convergence Properties of Crystal Structure Prediction by Quasi-Random SamplingDisappearing polymorphs revisited.Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters.Can computed crystal energy landscapes help understand pharmaceutical solids?Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.Stabilisation of an amorphous form of ROY through a predicted co-former interaction.Perspective: crystal structure prediction at high pressures.Predicting polymeric crystal structures by evolutionary algorithms.Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion.Generation of crystal structures using known crystal structures as analogues.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals.The integration of solid-form informatics into solid-form selection.Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences.Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing.Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz.Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostaticsRationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study.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.Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.Sixth blind test of organic crystal-structure prediction methods.Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.
P2860
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P2860
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Towards crystal structure pred ...... eport on the fifth blind test.
@ast
Towards crystal structure pred ...... eport on the fifth blind test.
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type
label
Towards crystal structure pred ...... eport on the fifth blind test.
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Towards crystal structure pred ...... eport on the fifth blind test.
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prefLabel
Towards crystal structure pred ...... eport on the fifth blind test.
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Towards crystal structure pred ...... eport on the fifth blind test.
@en
P2093
P2860
P50
P1476
Towards crystal structure pred ...... eport on the fifth blind test.
@en
P2093
Andrei V Kazantsev
Anita M Orendt
Bouke P van Eijck
Constantinos C Pantelides
Damian Grillo
Denis Nikylov
Detlef W M Hofmann
Ekaterina Bartashevich
Elisabetta Venuti
Frank J J Leusen
P2860
P304
P356
10.1107/S0108768111042868
P50
P577
2011-11-17T00:00:00Z