Results 11 to 20 of about 93,451 (264)

Polydiphenylenephthalide: Optical Spectroscopy and DFT Calculations

Medžiagotyra, 2011
The results of spectral and luminescent studies of polydiphenylenphthalide (PDF) solutions and thin films as well as molecule structure and its energy levels DFT modelling within the Gaussian-03 software package are presented. It is shown that structural
Alexander KUKHTA, Iryna KUKHTA, Sergey SALAZKIN   +2 more
doaj   +1 more source

Molecular design and performance of emissive amide-containing compounds as corrosion inhibitors: synthesis, electrochemical evaluation, DFT calculations and molecular dynamics simulations. [PDF]

RSC Adv
Saddik AA, Sayed M, Mohammed AAK, Abdel-Hakim M, Ahmed M.   +4 more
europepmc   +3 more sources

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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, Andrew S. Rosen, Ayush S. Gupta, Jason M. Munro, Shyue Ping Ong, Anubhav Jain, Shyam Dwaraknath, Matthew K. Horton, Kristin A. Persson   +8 more
doaj   +1 more source

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

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, Daniel Guterding, Harald O Jeschke, Roser Valentí   +3 more
doaj   +1 more source

Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

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

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, Luisa Scolfaro, Alex Zakhidov   +2 more
doaj   +1 more source

Synthesis, Characterization and DFT-Based Investigation of a Novel Trinuclear Singly-Chloro-Bridged Copper(II)-1-Vinylimidazole Complex

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, Serkan Demir, Ömer Andaç, Orhan Büyükgüngör   +3 more
doaj   +1 more source

Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics

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
doaj   +1 more source

Fusion using time-dependent density-constrained DFT

EPJ Web of Conferences, 2014
We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations.
Keser R., Umar A.S., Oberacker V.E., Maruhn J.A., Reinhard P.-G.   +4 more
doaj   +1 more source