Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2–6) families using high‐level ab‐initio approaches
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DOI: 10.1002/jcc.27485
Abstract: Cationic species, previously detected from ion‐induced desorption of solid methane by plasma desorption mass spectrometry (PDMS), and neutral species, are investigated using high‐level ab‐initio approaches. From a set of 25 cationic and 26 neutral structures… read more here.
Keywords: cnh2 families; high level; using high; level initio ... See more keywords
Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
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DOI: 10.1103/physrevapplied.8.014010
Abstract: We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any… read more here.
Keywords: constant fermi; level initio; molecular dynamics; semiconductor ... See more keywords