Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24769
Abstract: This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron density using simple model reactions. These include excited states of H2 taken as a prototype for a… read more here.
Keywords: energy; real space; chemical bonding; bonding excited ... See more keywords
Chemical Bonding in the Catalytic Platform Material Ga1‐x Sn x Pd2
Sign Up to like & getrecommendations! Published in 2022 at "ChemistryOpen"
DOI: 10.1002/open.202200185
Abstract: Abstract The underlying reasons for the catalytic activity of Ga1‐x Sn x Pd2 (0 ≤ x ≤ 1) in the semi‐hydrogenation of acetylene are analyzed considering electronic structure and chemical bonding. Analysis of the chemical… read more here.
Keywords: chemical bonding; palladium; ga1 pd2; platform material ... See more keywords
Nature of the chemical bonding in D 3 h [MH 3 M] + cations (M = Be, Mg)
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.26183
Abstract: Motivated by the particularly short metal-metal distance that has been predicted for the D3h [BeH₃Be]⁺ cation, comparable to those anticipated for triple bonds, we investigate the nature of the bonding interactions in the D3h [MH₃M]⁺… read more here.
Keywords: nature chemical; chemistry; metal; chemical bonding ... See more keywords
Chemical bonding in the hexamethylbenzene–SO2+ dication
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2434-1
Abstract: A thorough bonding analysis is performed on the dication [C6(CH3)6SO]2+. The results show that the molecule is best described in terms of covalent interactions between the cations C6(CH3)6+ and SO+, whereby the bonding consists of… read more here.
Keywords: bonding hexamethylbenzene; hexamethylbenzene so2; dication; so2 dication ... See more keywords
Chemical Bonding of Organic Dye onto Cotton Fibers Using Silane as Coupling Agent (I)
Sign Up to like & getrecommendations! Published in 2018 at "Fibers and Polymers"
DOI: 10.1007/s12221-018-7732-z
Abstract: A derivative of an optical brightening agent (organic dye), i.e., 2,6-dibromo-4-flouroaniline (synthesized and reported previously) has been chemically bonded to cotton fabrics through a coupling agent, i.e., 3-(2-aminoethylamino)- propyltrimethoxy silane. These chemically treated cotton fabrics… read more here.
Keywords: organic dye; silane; coupling agent; chemical bonding ... See more keywords
Chemical bonding effects on the brittle-to-ductile transition in metallic glasses
Sign Up to like & getrecommendations! Published in 2020 at "Acta Materialia"
DOI: 10.1016/j.actamat.2020.02.002
Abstract: Abstract The influence of composition and temperature on the tensile deformation behavior of amorphous PdSi metal-metalloid alloys is investigated using large-scale molecular dynamics simulations. A correlation between highly directional Si-Si bonds and the deformation mechanisms… read more here.
Keywords: brittle ductile; transition; bonding effects; chemical bonding ... See more keywords
Chemical bonding alteration upon electronic excitation in transition metal complexes
Sign Up to like & getrecommendations! Published in 2017 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2016.10.010
Abstract: Abstract Chemical bonding alteration accompanying various processes, such as direct fast ligand dissociation, bond formation, isomerization, linkage isomerism or ring closing/opening in a wide range of transition metal complexes coordinated to specific ligands is discussed… read more here.
Keywords: transition metal; chemistry; bonding alteration; chemical bonding ... See more keywords
Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00406
Abstract: Abstract In present paper, the electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds (Me = Sc, Ti and Zr) have been systematically investigated using the first principles calculations to show the effect of… read more here.
Keywords: chemical; chemical bonding; optical elastic; structure chemical ... See more keywords
Chemical bonding without orbitals
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.10.004
Abstract: Abstract This work presents an implementation of the original orbital-free Hohenberg-Kohn density functional theory in a form that is able to predict chemical bonding in molecules. The method is completely parameter-free and does not require… read more here.
Keywords: density functional; chemical bonding; without orbitals; functional theory ... See more keywords
Unusual chemical bonding in the beryllium dimer and its twelve vibrational levels
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.05.071
Abstract: Abstract The ab initio calculations have shown that the atoms in the beryllium dimer are covalently bound at the low-lying vibrational energy levels with ν = 0–4, while at the higher levels with ν = 5–11 the… read more here.
Keywords: unusual chemical; twelve vibrational; beryllium dimer; chemical bonding ... See more keywords
Investigation of chemical bonding and supercapacitivity properties of Fe3O4-rGO nanocomposites for supercapacitor applications
Sign Up to like & getrecommendations! Published in 2020 at "Diamond and Related Materials"
DOI: 10.1016/j.diamond.2020.107756
Abstract: Abstract Iron oxide decorated reduced graphene oxide (Fe3O4/rGO) nanocomposites were synthesized using a one-step chemical reduction method. The XRD results reveal the diffraction planes at 2θ = 36.53° and 43.04° corresponding to the planes (311) and (400)… read more here.
Keywords: chemical bonding; fe3o4 rgo; rgo; rgo nanocomposites ... See more keywords