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Multi switching behavior of hydrogen passivated silicene as molecular junction: A DFT-NEGF approach

ISI Paper
Jaber Jahanbin Sardroodi*, Sadegh Afshari, Alireza Rastkar Ebrahimzadeh ...
Journal of Theoretical and Computational Chemistry Vol. 13, No. 6 (2014) 1450046
Publication year: 2014

Sensing properties of pristine, Al-doped, and defected boron nitride nanosheet toward mercaptans: a first-principles study

ISI Paper
Hassan Heidari, Sadegh Afshari and Esmaeil Habibic
RSC Adv., 2015,5, 94201-94209
Publication year: 2015

The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

ISI Paper
A. Rastkar , B. Ghavami, J. Jahanbin, S. Afshari, M. Yaghoobi
Journal of Computational Electronics June 2015, Volume 14, Issue 2, pp 619-626
Publication year: 2015

A First Principles Study of Interaction of Water with Boron–Nitrogen Doped Adamantane Nano Block

ISI Paper
Rastkar, Alireza; Azamat, Jafar; Sardroodi, Jaber Jahanbin; Mazaher, Elnaz; Afshari, Sadegh
Journal of Computational and Theoretical Nanoscience, Volume 12, Number 8, August 2015, pp. 1882-1887(6)
Publication year: 2015

A THEORETICAL INVESTIGATION OF SUBSTITUENT EFFECTS ON STRUCTURE AND NQR PARAMETERS OF PHENACYL PHENYL SULFIDE DERIVATIVES

ISI Paper
S. AFSHARI, A. HASSANZADEH, H. RAHEMI, R. A. TAHERI-NASAB
J. Theor. Comput. Chem. 09, 745 (2010)
Publication year: 2010

Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane

ISI Paper
Sadegh Afshari
Phys. Chem. Res., Vol. 6, No. 1, 133-142
Publication year: 2018

Synthesis, characterization, spectroscopic and theoretical studies of new zinc(II), copper(II) and nickel(II) complexes based on imine ligand containing 2-aminothiophenol moiety

ISI Paper
Bita Shafaatian, S. Sedighe Mousavi, Sadegh Afshari
Journal of Molecular Structure 1123 (2016) 191e198
Publication year: 2016

A Promising Material for Selective Sensing Biomarker Gas Molecules

ISI Paper
Ameneh Izadi, Shadi Masoumi, Sadegh Afshari*, S. Ahmad Nabavi Amri
Russian Journal of Physical Chemistry A, Volume 94, pages 158–166, (2020)
Publication year: 2020

New capability of graphene as hydrogen storage by Si and/or Ge doping: Density functional theory

ISI Paper
Milad Ghanbari, Sadegh Afshari*, S. Ahmad Nabavi Amri
International journal of hydrogen energy, Volume 45, Issue 43, 3 September 2020, Pages 23048-23055
Publication year: 2020

Sensing C3-C10 Straight Chain Aldehydes Biomarker Gas Molecules: Density Functional Theory

ISI Paper
Samira Kaghazkonani, Sadegh Afshari*
Russian journal of physical chemistry B, Volume 15, pages 1095–1101, (2021).
Publication year: 2021

CO2 and ethylene epoxide on silicon-doped CNT as metal-free catalyst to produce cyclic ethylene carbonate: A computational study

ISI Paper
Hedieh Mohammadzadeh, Sadegh Afshari*
Molecular Physics, An International Journal at the Interface Between Chemistry and Physics Volume 120, 2022 - Issue 12
Publication year: 2022

Decomposition of Ethane as a Hydrogen Rich Molecule on the Aluminum-Doped Boron Nitride Nanotube: A DFT Approach

ISI Paper
Sahar Jalili-Manesh and Sadegh Afshari∗
NanoVol. 18, No. 05, 2350028 (2023)
Publication year: 2023

A Study on the Corrosion Reduction of Carbon Steel Surface Through the Production of Schottky Diode by Thermal Diffusion of Cobalt

ISI Paper
Nazanin Norollahi Moghadam, Sayyed Ahmad Nabavi-Amri*, Sadegh Afshari, Morteza Jabbari
Chemistry Africa, Volume 7, pages 4603–4616, (2024)
Publication year: 2024

Calix-like molecules with outstanding optical properties designed based on the Aza-BODIPY molecule: a DFT study

ISI Paper
Mahvash Yarahmadi*, Hamid Reza Shamlouei, Sadegh Afshari
Molecular Simulation Volume 50, 2024 - Issue 17-18
Publication year: 2024