Search results: Sage Journals

Restricted accessResearch articleFirst published June, 2010

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

Restricted accessResearch articleFirst published July 12, 2022

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

Restricted accessResearch articleFirst published May, 2010

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

Restricted accessResearch articleFirst published February, 2017

DFT calculations of iron-carbides using the FPLAPW method

Luiggi A. Ney José

Journal of Computational Methods in Sciences and Engineering

Free accessResearch articleFirst published November, 2011

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

Yiling Bei, Qingyang Liu

Progress in Reaction Kinetics and Mechanism

Free accessResearch articleFirst published December, 2006

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

Restricted accessResearch articleFirst published May, 2022

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 accessResearch articleFirst published June, 2023

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

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

Neurotrauma Reports

Restricted accessResearch articleFirst published December, 2023

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

Restricted accessResearch articleFirst published August, 2004

Polarizabilities of amino acid residues

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

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published June, 2010

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

Restricted accessResearch articleFirst published July 12, 2022

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

Restricted accessResearch articleFirst published May, 2010

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

Restricted accessResearch articleFirst published February, 2017

DFT calculations of iron-carbides using the FPLAPW method

Luiggi A. Ney José

Journal of Computational Methods in Sciences and Engineering

Free accessResearch articleFirst published November, 2011

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

Yiling Bei, Qingyang Liu

Progress in Reaction Kinetics and Mechanism

Free accessResearch articleFirst published December, 2006

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

Restricted accessResearch articleFirst published May, 2022

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 accessResearch articleFirst published June, 2023

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

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

Neurotrauma Reports

Restricted accessResearch articleFirst published December, 2023

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

Restricted accessResearch articleFirst published August, 2004

Polarizabilities of amino acid residues

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

Journal of Computational Methods in Sciences and Engineering