Results 31 to 40 of about 1,238,882 (296)
Heliyon, 2023 The effects of substituting electron withdrawing and electron donating functional groups on the electronic and optical properties of angular naphthodithiophene (aNDT) were studied. Substitutions were made to the aNDT molecule at position 2 and 7, respectively.
Jothi, B. +3 more
openaire +2 more sources
Understanding density functional theory (DFT) and completing it in practice
AIP Advances, 2014 We review some salient points in the derivation of density functional theory (DFT) and of the local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA that seems to be ignored in the literature.
Diola Bagayoko
doaj +1 more source
Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid. [PDF]
, 2022 By FT-IR, FT-Raman and DFT computations spectral characterization of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid was performed.
B. , Sureshkumar +7 more
core +1 more source
Electronic structure and de Haas–van Alphen frequencies in KFe2As2 within LDA+DMFT
New Journal of Physics, 2014 Recent density functional theory (DFT) calculations for KFe _2 As _2 have been shown to be insufficient to satisfactorily describe angle-resolved photoemission (ARPES) measurements as well as observed de Haas–van Alphen (dHvA) frequencies. In the present
Steffen Backes +3 more
doaj +1 more source
npj Computational Materials, 2022 Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of ...
Ryan S. Kingsbury +8 more
doaj +1 more source
Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study [PDF]
, 2021 This work explores by DFT calculations the ability of oxidized phosphorene to simultaneously remove methylarsenicals from contaminated water sources via adsorption in solid phases.
Kerry, Wrighton-Araneda +2 more
core +1 more source
Nature Communications, 2019 Assessing catalytic mechanisms using DFT calculations greatly aids catalyst design, but is impractical for large molecules. Here the authors develop a statistical learning-based thermochemical model for estimating adsorption of organics onto metals ...
Rodrigo García-Muelas, Núria López
doaj +1 more source
Acta Chimica Slovenica, 2016 A novel trinuclear copper(II) complex [Cu3(µ2-Cl)2Cl4(1-Vim)6] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analyses, Thermogravimetry (TGA, DTG, DTA), X-ray single crystal ...
Zuhal Yolcu +3 more
doaj +1 more source
DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces [PDF]
, 2023 Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake +2 more
core +1 more source
Density functional theory + U modeling of polarons in organohalide lead perovskites
AIP Advances, 2016 We investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1) using a density functional theory (DFT) calculations with local potentials and hybrid functionals.
Eric Welch +2 more
doaj +1 more source