LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

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Updated: Mar 25, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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Stefan Maintz1, Volker L Deringer1, Andrei L Tchougréeff1,2,3

  • 1Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.

Journal of Computational Chemistry
|February 26, 2016
PubMed

Keywords:
COHPDFTchemical bondingplane wavesprojection

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