Year :2024

Published in :High‑performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

Title of publication:Scientifc Reports

Published in :First-principles calculations to investigate thermoelectric efficiency of β-In2S3 under pressure for renewable energy sources

Title of publication:Materials Science & Engineering B

Published in :High‑performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

Title of publication:Scientifc Reports

Published in :First-principles calculations to investigate thermoelectric efficiency of β-In2S3 under pressure for renewable energy sources

Title of publication:Materials Science & Engineering B

Year :2023

Published in :Electronic structure, optical properties and high thermoelectric figure of merit in iron phthalocyanine polymer: FP-LAPW comparative studies

Title of publication:Physica B: Physics of Condensed Matter

Published in :Effects of applied different potentials on electronic and Half-Metallic characteristics and investigated Pressure-Dependent elastic and thermodynamic properties of VRu2Br4 spinel

Title of publication:Journal of Magnetism and Magnetic Materials

Published in :Fluorine derivatives of piceatannol for photobiological and photophysical applications by DFT approach

Title of publication:Chemical Physics Letters

Published in :First principle study of the optoelectronic properties of pyrazinamide drug

Title of publication:Optical and Quantum Electronics

Published in :Electronic structure, optical properties and high thermoelectric figure of merit in iron phthalocyanine polymer: FP-LAPW comparative studies

Title of publication:Physica B: Physics of Condensed Matter

Published in :Optoelectronic and thermoelectric properties of Sb2S3 under hydrostatic pressure for energy conversion

Title of publication:AIP Advances

Published in :DFT study of sertraline hydrochloride antidepressant drug

Title of publication:JOURNAL OF MOLECULAR MODELING

Published in :Effects of applied different potentials on electronic and Half-Metallic characteristics and investigated Pressure-Dependent elastic and thermodynamic properties of VRu2Br4 spinel

Title of publication:Journal of Magnetism and Magnetic Materials

Published in :Fluorine derivatives of piceatannol for photobiological and photophysical applications by DFT approach

Title of publication:Chemical Physics Letters

Published in :First principle study of the optoelectronic properties of pyrazinamide drug

Title of publication:Optical and Quantum Electronics

Published in :Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO5 compound

Title of publication:Scientifc Reports

Year :2022

Published in :Optoelectronic properties of La2CoO4 and LaSrCoO4 Ruddlesden-Popper compounds: Comparative experimental and DFT studies by GGA/MBJ + U

Title of publication:Materials Science & Engineering B

Published in :The electronic structure of graphene like C20H10CdN6O8.5 metal–organic nanotube (MONT) based on FP‑LAPW: for optoelectronic and thermoelectric devices

Title of publication:Optical and Quantum Electronics

Published in :DFT investigations of AgMC7H10N2 (M = Cl, Br, and I) metal organic molecules: NMR, optoelectronic, and transport properties

Title of publication:JOURNAL OF MOLECULAR MODELING

Published in :Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID‑19, HIV, and HTLV protease by DFT and molecular docking approaches

Title of publication:JOURNAL OF MOLECULAR MODELING

Published in :Thermoelectric, optoelectronic and magnetic properties of BaLn2ZnO5 (Ln = Eu, Pr, Sm) insulators by GGA/ mBJ + U exchange- correlation approaches

Title of publication:Materials Science & Engineering B

Published in :Effect of Fluorine substitution on the photobiological and electronic properties of Resveratrol crystal structure: A first- principles study

Title of publication:Journal of Photochemistry and Photobiology A: Chemistry

Published in :Comparative DFT calculations on Bismuth-based compounds: new connection between optoelectronic properties and 209Bi and 51 V NMR and EFG

Title of publication:Indian Journal of Physics

Published in :Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO5 and BiM2PO6 compounds (M=Ni, Co, Mn, Cu): a comparative DFT study

Title of publication:Optical and Quantum Electronics

Year :2021

Published in :Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach

Title of publication:JOURNAL OF MOLECULAR MODELING

Published in :Optoelectronic and thermoelectric properties of DMAP flexible compound for electronic devices by DFT

Title of publication:Optical and Quantum Electronics

Published in :Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies

Title of publication:journal of molecular structure

Year :2020

Published in :Stabilization of Supramolecular Assembly of N‐Substituted Benzylidene Acetohydrazide Analogs by Non‐Covalent Interactions: A Concise Experimental and Theoretical Approach

Title of publication:chemistryselect

Published in :Glutathione-capped core-shell structured magnetite nanoparticles: Fabrication and their nonlinear optical characteristics

Title of publication:Current Applied Physics

Published in :31P nuclear magnetic resonance, optical and thermal spectra in MP3 (M= Ir, Co, Rh, Ni) compounds by DFT

Title of publication:Computational and Theoretical Chemistry

Published in :Stabilization of Supramolecular Assembly of N‐Substituted Benzylidene Acetohydrazide Analogs by Non‐Covalent Interactions: A Concise Experimental and Theoretical Approach

Title of publication:chemistryselect

Year :2019

Published in :Electronic structure and thermal properties of bulk and nanolayer of TAlO2 (T = Cu, Ag and Au) delafossite oxides

Title of publication:RARE METALS

Published in :Structural, optoelectronic and thermoelectric properties of FeSb2 under pressure: Bulk and monolayer

Title of publication:PHYSICA B-CONDENSED MATTER

Published in :Cobalt phthalocyanine polymer for optoelectronic and thermoelectric applications

Title of publication:JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Published in :Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

Title of publication:JOURNAL OF MOLECULAR STRUCTURE

Published in :Comparison between optoelectronic spectra and NMR shielding in tellurium based compounds: a FP-LAPW study

Title of publication:Materials Research Express

Published in :Investigation of 205Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐ GGA, YS‐PBE0 and mBJ functionals

Title of publication:MAGNETIC RESONANCE IN CHEMISTRY

Published in :Theoretical study of crystalline network and optoelectronic properties of erlotinib hydrochloride molecule: non-covalent interactions consideration

Title of publication:CHEMICAL PAPERS

Published in :Crystalline network form of Gefitinib molecule stabilized by non–covalent interactions: DFT–D calculations

Title of publication:CHEMICAL PHYSICS

Published in :Theoretical investigations of thermoelectric phenomena in binary semiconducting skutterudites

Title of publication:RSC Advances

Published in :Electronical and thermoelectric properties of half-Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion

Title of publication:RARE METALS

Year :2018

Published in :Structural, electronic and thermoelectric properties of bulk and monolayer of Sb2Se3 under high pressure: By GGA and mBJ approaches

Title of publication:PHYSICA B-CONDENSED MATTER

Published in :Theoretical and experimental studies of La- substituted In2O3 nanolayer via the modified Becke-Johnson (mBJ) potential

Title of publication:OPTIK

Published in :Effect of Substituted Ca on the Thermoelectric and Optoelectronic Properties of NaRh2O4 Under Pressure

Title of publication:JOURNAL OF ELECTRONIC MATERIALS

Year :2017

Published in :(Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM=Cu, Ag, Au and Pd

Title of publication:INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Published in :Optoelectronic and thermoelectric response of Ca5Al2Sb6 to shift of band gap from direct to indirect

Title of publication:JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Published in :125Te NMR shielding and optoelectronic spectra in XTe3O8 (X=Ti, Zr, Sn and Hf) compounds: Ab initio calculations

Title of publication:JOURNAL OF MOLECULAR STRUCTURE

Published in :Comparative study of thermoelectric properties of Co based filled antimonide skutterudites with and without SOC effect

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :(Effects of chemical potential on the thermoelectric performance of alkaline-earth based skutterudites (AFe4Sb12, A=Ca, Sr and Ba

Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS

Published in :Role of hydrogen bonding in establishment of a crystalline network of Cu (II) complex with hydrazone‑derived ligand: optoelectronic studies

Title of publication:CHEMICAL PAPERS

Published in :Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations

Title of publication:Computational and Theoretical Chemistry

Published in :Anisotropic thermoelectric properties of Sr5Sn2As6 compound under pressure by PBE-GGA and mBJ approaches

Title of publication:Materials Research Express

Published in :Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

Title of publication:ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Published in :Evaluation of Non-covalent Binding Energies and Optoelectronic Properties of New CuBr2(C6H7N)2 Complex: DFT Approaches

Title of publication:ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Published in :Thermoelectric and phononic properties of (Gd, Tb) MnO3 compounds: DFT calculations

Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS

Published in :Structural, electronical and thermoelectric properties of CdGa2S4 compound under high pressures by mBJ approach

Title of publication:JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Published in :Electronic and Optical Properties of Gama- and Teta-Alumina by First Principle Calculations

Title of publication:Advanced Science, Engineering and Medicine

Published in :Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Title of publication:ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Published in :127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials

Title of publication:SOLID STATE NUCLEAR MAGNETIC RESONANCE

Year :2016

Published in :DFT studies for optoelectronic properties of pure L-alanine and doped with Li

Title of publication:JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Published in :Electronic Structure of Crystalline Buckyballs: fcc-C60

Title of publication:JOURNAL OF ELECTRONIC MATERIALS

Published in :The optical spectrum of ternary alloy BBi1−xAsx

Title of publication:Materials Research Express

Published in :First-principles studies of pure and fluorine substituted alanines

Title of publication:INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Published in :Electronic Band Structures of the Highly Desirable III–V Semiconductors: TB-mBJ DFT Studies

Title of publication:JOURNAL OF ELECTRONIC MATERIALS

Published in :Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first-principles

Title of publication:JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Published in :Structural, electronic, optical, vibrational and transport properties of CuBX2 (X = S, Se, Te) chalcopyrites

Title of publication:RSC Advances

Published in :The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

Title of publication:Journal of Chemistry

Year :2015

Published in :Investigation of optoelectronic properties of pure and Co substituted a-Al2O3 by Hubbard and modified Becke–Johnson exchange potentials

Title of publication:Chinese Physics B

Published in :Structural and thermoelectric properties of pure and La, Y doped HoMnO3 for their use as alternative energy materials

Title of publication:COMPUTER PHYSICS COMMUNICATIONS

Published in :Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

Title of publication:RESEARCH ON CHEMICAL INTERMEDIATES

Published in :Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3: A first principles study

Title of publication:Chinese Physics B

Published in :Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Antiperovskite compounds SbNSr3and BiNSr3: Potential candidates for thermoelectric renewable energy generators

Title of publication:Physics Letters, Section A: General, Atomic and Solid State Physics

Published in :DFT-mBJ studies of the band structures of the II-VI semiconductors

Title of publication:Material Today proceedings

Published in :Electronic band structures of binary skutterudites

Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS

Published in :Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations

Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS

Published in :Elastic and mechanical properties of lanthanide monoxides

Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS

Year :2014

Published in :Elastic constants of cubic crystals

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Detailed DFT studies of the band profiles and optical properties of antiperovskites SbNCa3 and BiNCa3

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Thermoelectricity and superconductivity in pure and doped Bi2Te3 with Se

Title of publication:Physica B: Condensed Matter

Published in :Density functional studies of magneto-optic properties of CdCoS

Title of publication:JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Published in :Structural, electronical and thermal properties of XVO4 (X = Y, Gd) vanadate crystals

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Magneto-electronic studies of anti-perovskites NiNMn3 and ZnNMn3

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Thermoelectric properties of SbNCa3 and BiNCa3 for thermoelectric devices and alternative energy applications

Title of publication:COMPUTER PHYSICS COMMUNICATIONS

Year :2013

Published in :Electronic and optical properties of mixed Be-chalcogenides

Title of publication:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Published in :Comparison of the electronic band profiles and magneto-optic properties of cubic and orthorhombic SrTbO3

Title of publication:Physica B: Condensed Matter

Published in :Electronic band structure of LaCoO3/Y/Mn compounds

Title of publication:Physica B: Condensed Matter

Published in :First principle optoelectronic studies of visible light sensitive CZT

Title of publication:SUPERLATTICES AND MICROSTRUCTURES

Published in :Conversion of optically isotropic to anisotropic CdSxSe1-x (0

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Optoelectronic Properties of KDP by First Principle Calculations

Title of publication:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Published in :Optoelectronic Properties of Pure and Co Doped Indium Oxide by Hubbard and modified Becke-Johnson Exchange Potentials

Title of publication:CHINESE PHYSICS LETTERS

Published in :An Insight into the Structural, Electronic and Transport Characteristics of XIn2S4 (X=Zn, Hg) Thiospinels using a Highly Accurate All-Electron FP-LAPW+Lo Method

Title of publication:CHINESE PHYSICS LETTERS

Published in :Structural and optoelectronic properties of the zinc titanate perovskite and spinel by modified Becke–Johnson potential

Title of publication:Physica B: Condensed Matter

Year :2012

Published in :Effect of phase transition on the optoelectronic properties of Zn1-xMgxS

Title of publication:JOURNAL OF APPLIED PHYSICS

Published in :Optoelectronic properties of LixAxNbO3 (A=Na, K,Rb,Cs,Fr)crystals

Title of publication:Physica B: Condensed Matter

Published in :Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A = La, Tl and Y) compounds

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :Transition from optically inactive to active Mg-chalcogenides: A first principle study

Title of publication:COMPUTATIONAL MATERIALS SCIENCE

Published in :AB INITIO STUDY OF OPTOELECTRONIC PROPERTIES OF SPINEL ZnAl2O4 BEYOND GGA AND LDA

Title of publication:INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Published in :Electronic Band Structure and Optical Parameters of Spinel SnMg2O4 by Modified Becke–Johnson Potential

Title of publication:CHINESE PHYSICS LETTERS

Published in :Quasiparticle optoelectronic properties of pure and doped indium oxide

Title of publication:Optical Materials

Year :2011

Published in :Robust Half-Metallicity in a Chromium-Substituted AlN

Title of publication:CHINESE PHYSICS LETTERS

Published in :Structural and Optoelectronic Properties of Cubic CsPbF3 for Novel Applications

Title of publication:CHINESE PHYSICS LETTERS

Published in :First principle study of cubic perovskites:AgTF3 (T=Mg, Zn)

Title of publication:Physica B: Condensed Matter

Year :2010

Published in :Electronic and thermoelectric properties of pure and alloys In2O3 transparent conductors

Title of publication:Modern Physics Letters B

Year :2009

Published in :Optical properties of pure and transition metal-doped indium oxide

Title of publication:physica status solidi b

Year :2006

Published in :Effect of substituted IIIB transition metals on electronic properties of Indium Oxide by first principles calculations

Title of publication: Physica Status Solidi b

Published in :Effect of substituted IIIB transition metals on the energy gap of α–Al2O3 by first- principle calculations

Title of publication:Physica Status Solidi a

Year :2005

Published in :First principle study of optical properties of pure alpha-Al2O3 and La aluminates

Title of publication:European Physical Journal B

Year :2004

Published in :Influence of La on electronic structure of alpha-Al2O3 High k-gate from first principle

Title of publication:Ceramics International

Physical, chemical, biological and medicinal properties of materials based on DFT calculations ' in 2022'

1st International Conference and 4th Workshop on Materials Modeling and Simulation (ICWMMS-2022)

The Pressure-Induced effect on optoelectronic and thermoelectric properties of LaVO4- a First-principles study ' in 2022'

Annual Meeting of the Physical Society of Taiwan 2022

بررسی خواص اپتوالکترونیکی ترکیب CdGa2S4 تحت فشار ' in 2017'

سیزدهمین کنفرانس ماده چگال انجمن فیزیک ایران

INVESTIGATION OF BOND STRUCTURE AND ELECTRONIC PROPERTIES OF PURE AND LITHIUM DOPED L-ALANINE CRYSTALS ' in 2014'

هفدهمین کنفرانس شیمی فیزیک ایران

INVESTIGATION OF BOND STRUCTURE AND ELECTRONIC PROPERTIES OF L-HISTIDINE CHLORIDE MONOHYDRATE ' in 2014'

هفدهمین کنفرانس شیمی فیزیک ایران

INVESTIGATION OF OPTICAL PROPERTIES OF PURE AND LITHIUM DOPED L-ALANINE CRYSTALS ' in 2014'

هفدهمین کنفرانس شیمی فیزیک ایران

INVESTIGATION OF OPTICAL PROPERTIES OF L-HISTIDINE CHLORIDE MONOHYDRATE ' in 2014'

هفدهمین کنفرانس شیمی فیزیک ایران

در جستجوی مواد ترموالکتریک جدید بر پایه منگنایتGdMnO3 ' in 2013'

یازدهمین کنفرانس ماده چگال انجمن فیزیک ایران

بررسی خواص الکترونی و ترموالکتریکیTbMnO3 ' in 2013'

یازدهمین کنفرانس ماده چگال انجمن فیزیک ایران

بررسی اصول اولیه خواص الکترونی و اپتیکی ترکیبات (RMnO3(R=Gd,Dy ' in 2013'

یازدهمین کنفرانس ماده چگال انجمن فیزیک ایران

اثرات ناشي از اعمال ميدان الكتريكي خارجي در تركيب گاليم آرسنايد ' in 2012'

کنفرانس فیزیک ایران 1391

ساختار الكتروني و محاسبه ي گاف نواري تركيب γ-Al2O3 با استفاده از پتانسيل تبادليmBJ ' in 2012'

کنفرانس فیزیک ایران 1391

First principles study of electronic and effective mass of carriers in alloys In2O3 transparent conductors ' in 0000'

International Conference on Advanced Materials Modelling

Optical properties of KDP in tetragonal crystal structure ' in 0000'

6th International Conferenceon Photonics and Applications (ICPA6

Structural, electronical and optical properties of pure LiNbO3 in ferroelectric crystal structure and doped with V and Ta ' in 0000'

2010International Conference on Optical, Electronic and Electronical Materials

The effect of transition metals on electronical properties of nanocrystalline indium oxide films by experimental and theoretical approaches ' in 0000'

6th Nanoscience and Nanotechnology Conference (NanoTR-VI