Report on the sixth blind test of organic crystal structure prediction methods.
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Modelling temperature-dependent properties of polymorphic organic molecular crystals.Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.Why do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine.Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?31P-dephased, 13C-detected REDOR for NMR crystallography at natural isotopic abundance.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck.Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.Solvent inclusion in the crystal structure of bis-[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape.ζ-Glycine: insight into the mechanism of a polymorphic phase transition.Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.Crystal structures of p-substituted derivatives of 2,6-di-methyl-bromo-benzene with ½ ≤ Z' ≤ 4Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models.Theoretical predictions suggest carbon dioxide phases III and VII are identical.Porous materials: Designed and then realized.A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule.Energy-Structure-Function Maps: Cartography for Materials Discovery.Predicting phase behavior of grain boundaries with evolutionary search and machine learning.Molecular dynamics based enhanced sampling of collective variables with very large time steps.CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition.First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea.DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients.Computational Chemistry: The Fate of Current Methods and Future Challenges.Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.From dimers to the solid-state: Distributed intermolecular force-fields for pyridine.A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K.On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization.Fast and accurate quantum Monte Carlo for molecular crystals.Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces.Evaluating the Energetic Driving Force for Cocrystal Formation.Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.Crystal structure prediction of rigid molecules.Supramolecular Organization of Nonstoichiometric Drug Hydrates: Dapsone.Crystal structure prediction: are we there yet?Machine learning for the structure-energy-property landscapes of molecular crystals.First-principles modeling of molecular crystals: structures and stabilities, temperature and pressureComputerchemie: das Schicksal aktueller Methoden und zukünftige Herausforderungen
P2860
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P2860
Report on the sixth blind test of organic crystal structure prediction methods.
description
2016 nî lūn-bûn
@nan
2016 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2016 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
name
Report on the sixth blind test of organic crystal structure prediction methods.
@ast
Report on the sixth blind test of organic crystal structure prediction methods.
@en
Report on the sixth blind test of organic crystal structure prediction methods.
@nl
type
label
Report on the sixth blind test of organic crystal structure prediction methods.
@ast
Report on the sixth blind test of organic crystal structure prediction methods.
@en
Report on the sixth blind test of organic crystal structure prediction methods.
@nl
prefLabel
Report on the sixth blind test of organic crystal structure prediction methods.
@ast
Report on the sixth blind test of organic crystal structure prediction methods.
@en
Report on the sixth blind test of organic crystal structure prediction methods.
@nl
P2093
P2860
P50
P1476
Report on the sixth blind test of organic crystal structure prediction methods.
@en
P2093
Albert M Lund
Alexander Dzyabchenko
Alexandre Tkatchenko
Alvaro Vazquez-Mayagoitia
Anita M Orendt
Artem R Oganov
Bartomeu Monserrat
Bouke P van Eijck
Chris J Pickard
Christina Anna Gatsiou
P2860
P304
P356
10.1107/S2052520616007447
P50
P577
2016-08-01T00:00:00Z