Results 21 to 30 of about 305,413 (295)
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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Catalytic role of boron atoms in self-interstitial clustering in Si [PDF]
, 2003 Using density functional theory (DFT) calculations and kinetic simulations, we have investigated the influence of boron atoms on self-interstitial clustering in Si. From DFT calculations of neutral interstitial clusters with a single B atom (BsIn, nIn–1 +
Goddard, William A., III +1 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
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Co atoms on Bi$_{2}$Se$_{3}$ revealing a coverage dependent spin reorientation transition [PDF]
, 2013 We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional theory [DFT]. In
Bihlmayer, G. +6 more
core +2 more sources
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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Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo [PDF]
, 2016 We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as ...
Azadi, S
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Ferrocenylmethylnucleobases Synthesis, DFT Calculations, Electrochemical and Spectroscopic Characterization [PDF]
Chemistry and Chemical Technology, 2020 Синтезовані три ферроценілметилнуклеїнові основи (FcMeNb). За допомогою методів циклічної вольтамперометрії, абсорбційної електронної спектроскопії, Фур‘є-спектроскопії та ЯМР-спектроскопії охарактеризовано синтезовані сполуки. Енергію прикордонних молекулярних орбіталей визначено за методом DFT/B3LYP у поєднанні з базовим набором 6-311++G(d, p) в ...
Lanez, Elhafnaoui +2 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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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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Scientific Reports, 2022 Microkinetic analysis based on density functional theory (DFT) was combined with a generative adversarial network (GAN) to enable the artificial proposal of heterogeneous catalysts based on the DFT-calculated dataset.
Atsushi Ishikawa
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