Many-body dispersion interactions in molecular crystal polymorphism.
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Report on the sixth blind test of organic crystal structure prediction methods.Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.Insights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Facts and fictions about polymorphism.van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.ζ-Glycine: insight into the mechanism of a polymorphic phase transition.Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.Solubility curves and nucleation rates from molecular dynamics for polymorph prediction - moving beyond lattice energy minimization.Assessing the performance of density functional theory in optimizing molecular crystal structure parameters.Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework.Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.First-principles modeling of molecular crystals: structures and stabilities, temperature and pressureRole of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin CrystalOxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
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P2860
Many-body dispersion interactions in molecular crystal polymorphism.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh-hant
name
Many-body dispersion interactions in molecular crystal polymorphism.
@en
Many-body dispersion interactions in molecular crystal polymorphism.
@nl
type
label
Many-body dispersion interactions in molecular crystal polymorphism.
@en
Many-body dispersion interactions in molecular crystal polymorphism.
@nl
prefLabel
Many-body dispersion interactions in molecular crystal polymorphism.
@en
Many-body dispersion interactions in molecular crystal polymorphism.
@nl
P2093
P2860
P50
P356
P1476
Many-body dispersion interactions in molecular crystal polymorphism.
@en
P2093
Alexandre Tkatchenko
Robert A DiStasio
Sergey Levchenko
Viktor Atalla
P2860
P304
P356
10.1002/ANIE.201301938
P407
P577
2013-05-16T00:00:00Z