Results 11 to 20 of about 89,902 (264)
BH-DFTB/DFT calculations for iron clusters [PDF]
AIP Advances, 2016 We present a study on the structural, electronic, and magnetic properties of Fen(n = 2 − 20) clusters by performing density functional tight binding (DFTB) calculations within a basin hopping (BH) global optimization search followed by density ...
Abdurrahman Aktürk, Ali Sebetci
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DFT Approach to the Calculation of Mössbauer Isomer Shifts [PDF]
Journal of Chemical Theory and Computation, 2008 With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is ...
Kurian, Reshmi, Filatov, Michael
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DFT Calculation of Carbon-Doped TiO2 Nanocomposites
Materials, 2023 Titanium dioxide (TiO2) has been proven to be an excellent material for mitigating the continuous impact of elevated carbon dioxide concentrations. Carbon doping has emerged as a promising strategy to enhance the CO2 reduction performance of TiO2. In this study, we investigated the effects of carbon doping on TiO2 using density functional theory (DFT ...
Kim Robert Gustavsen +5 more
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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
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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
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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
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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
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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
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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
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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
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