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 :Structural, wide band gap half‑metallic, and pressure‑dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites
Title of publication:JOURNAL OF MOLECULAR MODELING
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 :Optoelectronic properties of β-Cyclodextrin compound and doped with Na: Comparative study by experimental and DFT approaches
Title of publication:journal of molecular structure
Published in :Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches
Title of publication:AIP Advances
Published in :High‑performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure
Title of publication:Scientifc Reports
Published in :Structural, wide band gap half‑metallic, and pressure‑dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites
Title of publication:JOURNAL OF MOLECULAR MODELING
Published in :Optoelectronic properties of β-Cyclodextrin compound and doped with Na: Comparative study by experimental and DFT approaches
Title of publication:journal of molecular structure
Published in :Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches
Title of publication:AIP Advances
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 :Structural and optoelectronic properties of three different phases of Zn2V2O7 compound under pressure: FP-LAPW approach
Title of publication:Physica B: Physics of Condensed Matter
Published in :Structural and optoelectronic properties of three different phases of Zn2V2O7 compound under pressure: FP-LAPW approach
Title of publication:Physica B: Physics of Condensed Matter
Year :2023
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
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
Year :2022
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
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
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 :Electronical and thermoelectric properties of half-Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion
Title of publication:RARE METALS
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
Year :2018
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
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
Year :2017
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
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
Year :2016
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
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
Year :2015
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 :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 :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 :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
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 :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
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 :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 (0Title 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
Published in :Electronic and optical properties of mixed Be-chalcogenides
Title of publication:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Year :2012
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
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
Year :2011
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
Published in :Robust Half-Metallicity in a Chromium-Substituted AlN
Title of publication:CHINESE PHYSICS LETTERS
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
