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Research article

First published 2010-6

Using and validation of the DFT method for oxygen adsorbed on the iron (100) surface

W. Cao

Mineral Processing and Extractive Metallurgy: Transactions of the Institutions of Mining and Metallurgy

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Research article

First published 2010-5

Comparative study between ONIOM,ab initio and DFT methods,application: α and β L-fucopyranose

Sofiane Moussi, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2022-07-12

Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method

Ziba Tavakoli, Masoome Sheikhi, Siyamak Shahab [...]

Main Group Chemistry

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Research article

First published 2017-2

DFT calculations of iron-carbides using the FPLAPW method

Luiggi A. Ney José

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2011-11

Silylene Reaction with Acetylene: Elucidating the Mechanism by Theoretical Identification of a New Intermediate

Yiling Bei, Qingyang Liu

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2006-12

Intermolecular interactions of sulfur trioxide and sulfuric acid dimers studied by the DFT method

Su-Qin Zhou, Xue-Hai Ju, Xiao-Wei Fan

Journal of Chemical Research

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Research article

First published 2022-5

Combination of optical properties acquired by first principles calculations with the empirical Tauc method for determining the band gap energy of alkaline-earth metal oxides: MO (M = Be,Mg,Ca,Sr,Ba)

Bachir Kharroubi, Mohamed Bousmaha, Mohamed Amine Bezzerrouk [...]

Journal of Computational Methods in Sciences and Engineering

Open access

Research article

First published 2023-06

Discrete Fourier Transform Windowing Techniques for Cerebral Physiological Research in Neural Injury: A Practical Demonstration

Logan Froese, Amanjyot Singh Sainbhi, Alwyn Gomez [...]

Neurotrauma Reports

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Research article

First published 2023-12

An adapted component-connection method for building SBDD encoding a dynamic fault tree

Dingqing Guo, Jinkai Wang, Jian Lin [...]

Proceedings of the Institution of Mechanical Engineers,Part O: Journal of Risk and Reliability

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Research article

First published 2004-8

Polarizabilities of amino acid residues

Marcel Swart, Jaap G. Snijders, Piet Th. van Duijnen

Journal of Computational Methods in Sciences and Engineering

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