Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials.

Napiórkowska, Ewa; Milcarz, Katarzyna; Szeleszczuk, Lukasz

Napiórkowska, Ewa; Milcarz, Katarzyna; Szeleszczuk, Lukasz.

Afiliação

Napiórkowska E; Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-093 Warsaw, Poland.
Milcarz K; Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-093 Warsaw, Poland.
Szeleszczuk L; Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-093 Warsaw, Poland.

Int J Mol Sci ; 24(18)2023 Sep 15.

Article em En | MEDLINE | ID: mdl-37762459

Assuntos

Atmosfera; Tetranitrato de Pentaeritritol; Teoria da Densidade Funcional; Neutrófilos; Temperatura

Palavras-chave

DFT calculations; polymorphism; pressure-induced phase transition; solid state

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Tetranitrato de Pentaeritritol / Atmosfera Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

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XML

PubMed Links

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Tetranitrato de Pentaeritritol / Atmosfera Idioma: En Ano de publicação: 2023 Tipo de documento: Article