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
Computational investigation of the isomers formed from the reaction S2 + O2
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Sulfur Chemistry"
DOI: 10.1080/17415993.2025.2473740
Abstract: The reaction of disulfur (3S2) with oxygen 3S2 + 3O2 is an important reaction in sulfur combustion leading to different 1S2O2 isomers and subsequent intramolecular isomerization reactions. In this work reaction paths and products resulting from the… read more here.
Keywords: reaction; chemistry; isomers formed; investigation isomers ... See more keywords