Work

Converging ab initio phonon simulations for organic molecular crystals: the effect of charge density grids and phonon dispersion sampling

Year: 2025

Type: article

Abstract: The quality of charge density representations in linear response phonon calculations for organic molecular crystals significantly impacts the predicted thermodynamic properties.

Source: CrystEngComm

DOI: 10.1039/d5ce01090j

Authors: Mateusz Mojsak, Tahlia M. Palmer, Adam A. L. Michalchuk

Institutions: University of Birmingham, Federal Institute For Materials Research and Testing

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: University of Birmingham, Engineering and Physical Sciences Research Council

Awards: EPSRC Centre for Doctoral Training in Topological Design, The Materials and Molecular Modelling Hub, G90098195

OpenAlex ID: W4416950272

FWCI: 0.383

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Cited by: 1

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