On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.
about
Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory.Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite.Piezo-optic tensor of crystals from quantum-mechanical calculations.In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite.
P2860
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P2860
On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
@zh-cn
2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年學術文章
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2014年學術文章
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name
On combining temperature and p ...... standard ab initio techniques.
@en
On combining temperature and p ...... standard ab initio techniques.
@nl
type
label
On combining temperature and p ...... standard ab initio techniques.
@en
On combining temperature and p ...... standard ab initio techniques.
@nl
prefLabel
On combining temperature and p ...... standard ab initio techniques.
@en
On combining temperature and p ...... standard ab initio techniques.
@nl
P2860
P356
P1476
On combining temperature and p ...... standard ab initio techniques
@en
P2093
P2860
P304
P356
10.1063/1.4896228
P407
P577
2014-09-01T00:00:00Z