Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
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Organised chaos: entropy in hybrid inorganic-organic systems and other materialsSignature properties of water: Their molecular electronic originsReport on the sixth blind test of organic crystal structure prediction methods.Insights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Design Principles of Inert Substrates for Exploiting Gold Clusters' Intrinsic Catalytic Reactivity.Nanoscale π-π stacked molecules are bound by collective charge fluctuationsvan der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Application of computational methods to the design and characterisation of porous molecular materials.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?Isotope engineering of van der Waals interactions in hexagonal boron nitride.Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal.Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol.Studying microstructure in molecular crystals with nanoindentation: intergrowth polymorphism in felodipine.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Machine learning for the structure-energy-property landscapes of molecular crystals.Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.Unusually Large Young’s Moduli of Amino Acid Molecular CrystalsFirst-principles modeling of molecular crystals: structures and stabilities, temperature and pressureDifference Hirshfeld fingerprint plots: a tool for studying polymorphs
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P2860
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
description
article publié dans la revue scientifique Physical Review Letters
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im Juli 2014 veröffentlichter wissenschaftlicher Artikel
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scientific article published in Physical Review Letters
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wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2014
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name
Role of Dispersion Interaction ...... ization of the Aspirin Crystal
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Role of Dispersion Interaction ...... ization of the Aspirin Crystal
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type
label
Role of Dispersion Interaction ...... ization of the Aspirin Crystal
@en
Role of Dispersion Interaction ...... ization of the Aspirin Crystal
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prefLabel
Role of Dispersion Interaction ...... ization of the Aspirin Crystal
@en
Role of Dispersion Interaction ...... ization of the Aspirin Crystal
@nl
P2860
P1476
Role of dispersion interaction ...... ization of the aspirin crystal
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P2093
Alexandre Tkatchenko
P2860
P304
P356
10.1103/PHYSREVLETT.113.055701
P407
P577
2014-07-30T00:00:00Z