Results 1 to 10 of about 305,294 (177)
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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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 +2 more
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The dark side of DFT based transport calculations [PDF]
Physical Chemistry Chemical Physics, 2013 We compare the conductance of an interacting ring of six lattice sites threaded by flux $\pi$ in a two terminal setup with the conductance of the corresponding Kohn-Sham particles.
Schmitteckert, Peter
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Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors [PDF]
Advances in Condensed Matter Physics, 2010 First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
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Materials Database from All-electron Hybrid Functional DFT Calculations [PDF]
Scientific DataMaterials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient approximation (GGA) for
Akhil S. Nair +2 more
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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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Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory [PDF]
Journal of Chemistry Letters, 2020 The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the ...
maedeh kamel, kamal Mohammadifard
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Materials Reports: Energy, 2021 Being progressively applied in the design of highly active catalysts for energy devices, machine learning (ML) technology has shown attractive ability of dramatically reducing the computational cost of the traditional density functional theory (DFT ...
Xuhao Wan +3 more
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Frontiers in Chemistry, 2020 Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations.
Zhaolong Luo +4 more
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Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
Pharmaceutics, 2020 In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs ...
Anna Helena Mazurek +2 more
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