Electrons distribution competition: A negative correlation between relative potential energy and bandgap in hexagonal boron nitride
Sign Up to like & getrecommendations! Published in 2020 at "Tribology International"
DOI: 10.1016/j.triboint.2019.105961
Abstract: Abstract Revealing the microscopic origins of macroscopic properties and the correlations among them are of value to performance improvement and reasonable structure design of materials. Recently, the interlayer interactions and bandgap adjustment of two-dimensional materials… read more here.
Keywords: potential energy; energy; energy bandgap; relative potential ... See more keywords
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
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DOI: 10.1021/acsomega.7b01367
Abstract: The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to… read more here.
Keywords: order saddle; minima first; saddle points; relative potential ... See more keywords