Search results: Sage Journals

Open accessResearch articleFirst published January, 2021

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

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

Free accessResearch articleFirst published June, 2008

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

Restricted accessResearch articleFirst published January, 2014

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

Restricted accessResearch articleFirst 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 accessResearch articleFirst published May, 2022

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

Restricted accessResearch articleFirst published January, 2014

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

Restricted accessResearch articleFirst published July, 2012

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

Restricted accessResearch articleFirst published February, 2017

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

Restricted accessResearch articleFirst published July, 2009

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

Open accessResearch articleFirst published January, 2021

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

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

Free accessResearch articleFirst published June, 2008

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

Restricted accessResearch articleFirst published January, 2014

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

Restricted accessResearch articleFirst 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 accessResearch articleFirst published May, 2022

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

Restricted accessResearch articleFirst published January, 2014

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

Restricted accessResearch articleFirst published July, 2012

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

Restricted accessResearch articleFirst published February, 2017

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

Restricted accessResearch articleFirst published July, 2009

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