Compactness of Molecular Reaction Paths in Quantum Mechanics
Sign Up to like & getrecommendations! Published in 2018 at "Archive for Rational Mechanics and Analysis"
DOI: 10.1007/s00205-019-01475-5
Abstract: We study isomerizations in quantum mechanics. We consider a neutral molecule composed of N quantum electrons and M classical nuclei and assume that the first eigenvalue of the corresponding N -particle Schrödinger operator possesses two… read more here.
Keywords: reaction paths; compactness molecular; molecular reaction; quantum mechanics ... See more keywords
Reaction paths and microstructures of nickel and Ti2AlC mixtures hot pressed and annealed in the 1050–1350 °C temperature range
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.154193
Abstract: Abstract Herein we report on the phases and microstructures obtained when Ni and commercial Ti2AlC powder mixtures - with Ti2AlC molar fractions of 0.1, 0.5 and 0.64 – are hot pressed (HPed) at 1050 °C for… read more here.
Keywords: ticx; phase; hot pressed; reaction paths ... See more keywords
Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00104
Abstract: In projection-based embedding (PbE) the subsystem partitioning of a chemical system is based on localized orbitals. We demonstrate how the localization step can lead to inconsistent orbital spaces along reaction paths, with severe consequences for… read more here.
Keywords: orbital alignment; reaction paths; projection based; based embedding ... See more keywords