Results 1 to 10 of about 297,991 (240)
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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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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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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Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences [PDF]
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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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 ...
Michael Filatov, Reshmi Kurian
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Calculations of Mössbauer parameters in solids by DFT bandstructure calculations [PDF]
Journal of Physics: Conference Series, 2010 A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since
Peter Blaha
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Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018 L-Argininyarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMRspektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1].
Hacer Pir
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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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