Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry

DOI10.1107/S2053273314018907zbMath1358.82035OpenAlexW2144482462WikidataQ86395389 ScholiaQ86395389MaRDI QIDQ2810206

Philipp Mörschel, Martin Ulrich Schmidt

Publication date: 1 June 2016

Published in: Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1107/s2053273314018907

zbMATH Keywords

density functional theorycrystal structure predictionblind testquantum mechanics/molecular mechanics

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Molecular physics (81V55)

Uses Software

• BRENT

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