Results 31 to 40 of about 166,181 (310)
, 2023 <p>DFT calculations for atomization and reaction energies, H2 dissociation and the spin density for a singly ionized adenine-thymine basepair</p ...
sevkel
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Entangling remote nuclear spins linked by a chromophore [PDF]
, 2010 Molecular nanostructures may constitute the fabric of future quantum technologies, if their degrees of freedom can be fully harnessed. Ideally one might use nuclear spins as low-decoherence qubits and optical excitations for fast controllable ...
Lovett, Brendon +41 more
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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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, 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
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Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]
, 2011 Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona +2 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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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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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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Electronic Structure Calculations at Macroscopic Scales [PDF]
, 2007 Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
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