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A short review of current computational concepts for high-pressure phase transition studies in molecular crystals. / Rychkov, Denis A.

In: Crystals, Vol. 10, No. 2, 81, 02.2020.

Research output: Contribution to journal › Review article › peer-review

Harvard

Rychkov, DA 2020, 'A short review of current computational concepts for high-pressure phase transition studies in molecular crystals', Crystals, vol. 10, no. 2, 81. https://doi.org/10.3390/cryst10020081

APA

Rychkov, D. A. (2020). A short review of current computational concepts for high-pressure phase transition studies in molecular crystals. Crystals, 10(2), [81]. https://doi.org/10.3390/cryst10020081

Vancouver

Rychkov DA. A short review of current computational concepts for high-pressure phase transition studies in molecular crystals. Crystals. 2020 Feb;10(2):81. doi: 10.3390/cryst10020081

Author

Rychkov, Denis A. / A short review of current computational concepts for high-pressure phase transition studies in molecular crystals. In: Crystals. 2020 ; Vol. 10, No. 2.

BibTeX

@article{bf904c37d709468e961a648e0cf7fd84,
title = "A short review of current computational concepts for high-pressure phase transition studies in molecular crystals",
abstract = "High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods{\textquoteright} limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.",
keywords = "Computational methods, DFT and Force Field methods, Energy calculations, High-pressure phase transitions, Intermolecular interactions, Molecular crystals, computational methods, ACID, AB-INITIO, high-pressure phase transitions, L-SERINE-III, intermolecular interactions, TOTAL-ENERGY CALCULATIONS, molecular crystals, energy calculations, MECHANICAL-PROPERTIES, POLYMORPHS, LATTICE ENERGIES, FRAMEWORKS, DIFFRACTION, ELECTRON-DENSITY",
author = "Rychkov, {Denis A.}",
year = "2020",
month = feb,
doi = "10.3390/cryst10020081",
language = "English",
volume = "10",
journal = "Crystals",
issn = "2073-4352",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "2",

}

RIS

TY - JOUR

T1 - A short review of current computational concepts for high-pressure phase transition studies in molecular crystals

AU - Rychkov, Denis A.

PY - 2020/2

Y1 - 2020/2

N2 - High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.

AB - High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.

KW - Computational methods

KW - DFT and Force Field methods

KW - Energy calculations

KW - High-pressure phase transitions

KW - Intermolecular interactions

KW - Molecular crystals

KW - computational methods

KW - ACID

KW - AB-INITIO

KW - high-pressure phase transitions

KW - L-SERINE-III

KW - intermolecular interactions

KW - TOTAL-ENERGY CALCULATIONS

KW - molecular crystals

KW - energy calculations

KW - MECHANICAL-PROPERTIES

KW - POLYMORPHS

KW - LATTICE ENERGIES

KW - FRAMEWORKS

KW - DIFFRACTION

KW - ELECTRON-DENSITY

UR - http://www.scopus.com/inward/record.url?scp=85079515442&partnerID=8YFLogxK

U2 - 10.3390/cryst10020081

DO - 10.3390/cryst10020081

M3 - Review article

AN - SCOPUS:85079515442

VL - 10

JO - Crystals

JF - Crystals

SN - 2073-4352

IS - 2

M1 - 81

ER -

ID: 23542868