Keywords = Density functional theory
Number of Articles: 14
Tunable ionic liquids based on substituted 2,6-dimethyl-pyridinium cation: prediction of some of their physical and chemical properties using density functional theory

Articles in Press, Accepted Manuscript, Available Online from 13 November 2023

Behzad Khalili; khatereh ghauri; Shahnaz izadi

Theoretical Study on the Nature and Strength of Interaction of Methylated DNA Nucleobases with Ionic Liquids

Volume 41, Issue 2, June 2022, Pages 247-271

Mehdi Shakourian-Fard; Hamid Reza Ghenaatian; Morteza Golmohammadi

Investigation of Structural, Electronic and Optical Properties of InN

Volume 41, Issue 1, March 2022, Pages 131-138

Hamdollah Salehi; Nadiya Navaser

The Atomic Arrangement, Structural and Electronic Properties of Si2BN by Density Functional Theory

Volume 40, Issue 3, September 2021, Pages 129-142

Hamdollah Salehi; Zohre Javdani; Peiman Amiri

Investigation of Structural, Electronic, and Optical Properties of Strontium Chalcogenides

Volume 40, Issue 2, June 2021, Pages 209-218

Hamdollah Salehi; Mojdeh Behroozi Nejad; Yaser Hajati

Molecular Structural Study and Solvent Effects on Menthol and Carvacrol Compounds: DFT Studies

Volume 39, Issue 3, September 2020, Pages 131-140

Zahra Javanshir; Maryam Razavi Mehr

Ab-Initio Study of Structural and Electronic Properties of HgTe in Different Phases

Volume 39, Issue 1, March 2020, Pages 53-63

Hamdollah Salehi; Zeinab Izadi; Peiman Amiri

A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

Volume 37, Issue 3, October 2018, Pages 109-118

Mehdi Esrafili; Nasibeh Saeidi; Roghaye Nurazar

Investigation of Structural, Electrical and Optical Properties of BaZrO3 with Density Functional Theory

Volume 37, Issue 2, July 2018, Pages 113-123

Hamdollah Salehi; Zohre Javdani; Soghra Bahrami

Nashrieh Shimi va Mohandesi Shimi Iran

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