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Updated: Apr 21, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A new era for ab initio molecular crystal lattice energy prediction
1Department of Chemistry, University of California at Riverside, Riverside, CA 92521 (USA). gregory.beran@ucr.edu.
Abstract:
From first principles: In recent studies the lattice energy of crystalline benzene was predicted with sub-kilojoule per mole accuracy. Fundamental to this success was the combination of a fragment approach with state-of-the-art electronic structure methods.
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