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Research article

First published 2021-1

Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations

Hadieh Monajemi, Sharifuddin M Zain

Journal of Chemical Research

Retricted access

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

Free access

Research article

First published 2008-6

Theoretical Study of Solvent and Substituent Effects on the Reactions of 1,4-Benzoquinone with Cyclopentadiene and Cyclohexadiene

Mohammad Haqghu, Mehdi Irani, Mohammad Reza Gholami

Progress in Reaction Kinetics and Mechanism

Retricted access

Research article

First published 2014-1

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

Anibal Sierraalta, Rafael Añez, Dianela Rincón

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2002

The radical model of Alzheimer's disease: Specific recognition of Gly29 and Gly33 by Met35 in a β-sheet model of Aβ: An ONIOM study

Patrick Brunelle, Arvi Rauk

Journal of Alzheimer’s Disease

Open access

Research article

First published 2022-5

Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure

Amar Y Al-Ansi, Haorui Lu, Zijing Lin

Journal of Chemical Research

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Research article

First published 2014-1

Theoretical study of small clusters Au 5-6 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe, Joaquín L. Brito, Anibal Sierraalta

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2012-7

Theoretical study of small clusters Au 3-4 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe, Joaquín L. Brito, Anibal Sierraalta

Journal of Computational Methods in Sciences and Engineering

Retricted access

Research article

First published 2017-2

Comparative theoretical study of Au 1-3 and Cu 1-3 clusters supported on SAPO-11 and their interactions with CO

Beulah Griffe, Joaquín L. Brito, Anibal Sierraalta

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2009-7

Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts

Beulah Griffe, Anibal Sierraalta, Joaquín L. Brito

Journal of Computational Methods in Sciences and Engineering

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