How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Item
http://www.wikidata.org/entity/Q46281625
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.Application of computational methods to the design and characterisation of porous molecular materials.Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Theoretical predictions suggest carbon dioxide phases III and VII are identical.A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule.Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.Pressure-driven phase transition mechanisms revealed by quantum chemistry: l-serine polymorphs.From dimers to the solid-state: Distributed intermolecular force-fields for pyridine.Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules.Ab initio prediction of the polymorph phase diagram for crystalline methanol† †Electronic Supplementary Information (ESI) available: Discussion of the experimental uncertainties, additional modeling details, structure overlays, sensitivity analysis,Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion.Control and prediction of the organic solid state: a challenge to theory and experiment
P2860

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Item
http://www.wikidata.org/entity/Q46281625
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年学术文章
@wuu
2016年学术文章
@zh
2016年学术文章
@zh-cn
2016年学术文章
@zh-hans
2016年学术文章
@zh-my
2016年学术文章
@zh-sg
2016年學術文章
@yue
2016年學術文章
@zh-hant
name
How important is thermal expan ...... mistry at finite temperatures?
@en
How important is thermal expan ...... mistry at finite temperatures?
@nl
type
label
How important is thermal expan ...... mistry at finite temperatures?
@en
How important is thermal expan ...... mistry at finite temperatures?
@nl
prefLabel
How important is thermal expan ...... mistry at finite temperatures?
@en
How important is thermal expan ...... mistry at finite temperatures?
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P577
P698
P921
P356
P1433
P1476
How important is thermal expan ...... mistry at finite temperatures?
@en
P2093
P2860
P304
P31
P356
P433
P478
P577
P698
P921