Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

Research output: Contribution to journal › Letter › Research › peer-review

Standard

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data. / Hoser, Anna A.; Sztylko, Marcin; Trzybinski, Damian; Madsen, Anders O.

In: Chemical Communications, Vol. 57, No. 74, 2021, p. 9370–9373.

Research output: Contribution to journal › Letter › Research › peer-review

Harvard

Hoser, AA, Sztylko, M, Trzybinski, D & Madsen, AO 2021, 'Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data', Chemical Communications, vol. 57, no. 74, pp. 9370–9373. https://doi.org/10.1039/d1cc02608a

APA

Hoser, A. A., Sztylko, M., Trzybinski, D., & Madsen, A. O. (2021). Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data. Chemical Communications, 57(74), 9370–9373. https://doi.org/10.1039/d1cc02608a

Vancouver

Hoser AA, Sztylko M, Trzybinski D, Madsen AO. Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data. Chemical Communications. 2021;57(74):9370–9373. https://doi.org/10.1039/d1cc02608a

Author

Hoser, Anna A. ; Sztylko, Marcin ; Trzybinski, Damian ; Madsen, Anders O. / Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data. In: Chemical Communications. 2021 ; Vol. 57, No. 74. pp. 9370–9373.

Bibtex

@article{24ab664309d64eb681babc83d3486e5e,
title = "Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data",
abstract = "Herein, a framework for the estimation of the thermodynamic properties of molecular crystals via the refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented. The framework provides an efficient approach to including the contribution of acoustic modes in the thermodynamic properties. The obtained heat capacities for urea, the alpha- and beta-glycine polymorphs, benzoic acid, and 4 '-hydroxyacetophenone are in good agreement with those from adiabatic calorimetry.",
keywords = "TEMPERATURE HEAT-CAPACITY, ATOMIC DISPLACEMENT PARAMETERS, MOLECULAR-CRYSTALS, DYNAMICS, GLYCINE, NAPHTHALENE, POLYMORPHS, ENTROPY, DENSITY",
author = "Hoser, {Anna A.} and Marcin Sztylko and Damian Trzybinski and Madsen, {Anders O.}",
year = "2021",
doi = "10.1039/d1cc02608a",
language = "English",
volume = "57",
pages = "9370–9373",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "74",

}

RIS

TY - JOUR

T1 - Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

AU - Hoser, Anna A.

AU - Sztylko, Marcin

AU - Trzybinski, Damian

AU - Madsen, Anders O.

PY - 2021

Y1 - 2021

N2 - Herein, a framework for the estimation of the thermodynamic properties of molecular crystals via the refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented. The framework provides an efficient approach to including the contribution of acoustic modes in the thermodynamic properties. The obtained heat capacities for urea, the alpha- and beta-glycine polymorphs, benzoic acid, and 4 '-hydroxyacetophenone are in good agreement with those from adiabatic calorimetry.

AB - Herein, a framework for the estimation of the thermodynamic properties of molecular crystals via the refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented. The framework provides an efficient approach to including the contribution of acoustic modes in the thermodynamic properties. The obtained heat capacities for urea, the alpha- and beta-glycine polymorphs, benzoic acid, and 4 '-hydroxyacetophenone are in good agreement with those from adiabatic calorimetry.

KW - TEMPERATURE HEAT-CAPACITY

KW - ATOMIC DISPLACEMENT PARAMETERS

KW - MOLECULAR-CRYSTALS

KW - DYNAMICS

KW - GLYCINE

KW - NAPHTHALENE

KW - POLYMORPHS

KW - ENTROPY

KW - DENSITY

U2 - 10.1039/d1cc02608a

DO - 10.1039/d1cc02608a

M3 - Letter

C2 - 34528955

VL - 57

SP - 9370

EP - 9373

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 74

ER -

ID: 279128269