Work

Computational insights on dynamic disorder in molecular crystals – from electron structure over phonons to thermodynamics

Year: 2025

Type: article

Abstract: This highlight article presents a mosaic assembling the achievements of computational modeling of the impact of dynamic disorder in molecular crystals on the performance of organic barocaloric, pharmaceutical or semiconductor materials.

Source: CrystEngComm

DOI: 10.1039/d5ce00209e

Author: Ctirad Červinka

Institution: University of Chemistry and Technology, Prague

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Grantová Agentura České Republiky

Award: Making ab initio modelling possible for disordered molecular semi-conductive materials

OpenAlex ID: W4409264709

FWCI: 3.518

Cites: 114

Cited by: 8

Related to: 10