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Updated: Feb 4, 2026

Modified Terminal Restriction Fragment Analysis for Quantifying Telomere Length Using In-gel Hybridization
Published on: July 10, 2017
Towards hybrid density functional calculations of molecular crystals via fragment-based methods
Oleksandr A Loboda1, Grygoriy A Dolgonos1, A Daniel Boese1
1Institute of Chemistry, University of Graz, Heinrichstrasse 28/IV, A-8010 Graz, Austria.
Abstract:
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the stress tensors necessary for the computation of optimized cell volumes of molecular crystals and compare all results to those obtained with various density functionals and more approximate methods. Our QM:QM calculations with PBE0:PBE+D3, PBE0:PBE+MBD, and B3LYP:BLYP+D3 yield at a reduced computational cost lattice energy errors close to the ones of the parent hybrid density functional method, whereas for cell volumes, the errors of the QM:QM scheme methods are in between the generalized gradient approximation and hybrid functionals.
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