Results 61 to 70 of about 7,750,015 (291)
ReactionsThis mini-review discusses recent advances in the rigorous application of Bonding Evolution Theory (BET) to elucidate electron rearrangements in cycloaddition reactions occurring in both ground and electronically excited states.
Leandro Ayarde-Henríquez +4 more
doaj +1 more source
Plasmonic hot electron transport drives nano-localized chemistry
Nature Communications, 2017 Quantitative understanding of the spatial localization of hot carriers has been elusive. Here Corteset al. spatially map hot-electron-driven reduction chemistry with 15 nm resolution as a function of time and electromagnetic field polarization for ...
Emiliano Cortés +7 more
doaj +1 more source
A Systematic Approach for Semiconductor Half-Heusler
Frontiers in Materials, 2021 The key to designing a half-Heusler begins from the understanding of atomic interactions within the compound. However, this pool of knowledge in half-Heusler compounds is briefly segregated in many papers for specific explanations.
Wei Yang Samuel Lim +7 more
doaj +1 more source
Local correlation functional for electrons in two dimensions [PDF]
Physical Review B, 2008 We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation for the pair density.
Pittalis, S., Rasanen, E., Marques, M.
openaire +2 more sources
Electron Localization in Rydberg States
, 2023 We discuss the possibility of localizing an electron in a highly excited Rydberg state. The second-order correlation of emitted photons is the tool for the determination of electron position.
J. Mostowski +3 more
core +1 more source
FEBS Letters, EarlyView.Mycobacterial 3‐methylcrotonyl‐CoA carboxylase uses a mobile biotin‐carrying domain to shuttle a carboxyl group between two catalytic sites, enabling carboxylation of 3‐methylcrotonyl‐CoA during leucine breakdown. Cryo‐electron microscopy captures the carrier at both sites and reveals an inward loop movement that may prevent futile rebinding to the ...
Ajit Yadav +2 more
wiley +1 more source
Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and
Bhuvanendra Singh +3 more
doaj
Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, 2021 It was studied some physical and chemical properties of 2,4-dihydroxy quinoline derivative diazo dyes by theoretical methods. Six different solvents were used to determine the solvatochromic behavior and absorption of the compounds, and the experimental ...
Nesrin Şener, Muhammet Çavuş
doaj +1 more source
International Journal of Quantum Chemistry, 2012 AbstractThis work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three‐dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function.
Oña, Ofelia Beatriz +4 more
openaire +4 more sources
The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation
FEBS Letters, EarlyView.Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge +6 more
wiley +1 more source