What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice? › Research Explorer

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What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?

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

DOI

https://doi.org/10.3390/cryst15030274
Final published version

Original language	English
Article number	274
Journal	Crystals
Volume	15
Issue number	3
DOIs	https://doi.org/10.3390/cryst15030274
Publication status	Published - 16 Mar 2025

OECD FOS+WOS

1.04.FI CRYSTALLOGRAPHY
2.05.PM MATERIALS SCIENCE, MULTIDISCIPLINARY

Research areas

benchmarking, dfpt, dispersion correction, energy second-order derivatives, finite-difference approach, functional choice, polymorphism, pyrazinamide, supercell, thermodynamic properties

ID: 65167625