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Results (35):

Title P-V Relation for Mercuric Calcogenides: Ab Initio Method
Authors M. Gautam, S. Tenguria, G. Misra
Issue Volume 3, Year 2011, Number 1, Part 4
Pages 0818 - 0822
Title The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen
Authors I.K. Petrushenko
Issue Volume 5, Year 2013, Number 4
Pages 04065-1 - 04065-4
Title Synthesis, Characterization and Density Functional Study of LiMn1.5Ni 0.5O4 Electrode for Lithium ion Battery
Authors M. Aruna Bharathi, K. Venkateswara Rao, M. Sushama
Issue Volume 6, Year 2014, Number 1
Pages 01005-1 - 01005-5
Title Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study
Authors I.K. Petrushenko
Issue Volume 7, Year 2015, Number 1
Pages 01005-1 - 01005-4
Title Fe-doped SnO2: A Quantum-chemical Approach
Authors A. Stashans, P. Puchaicela
Issue Volume 7, Year 2015, Number 2
Pages 02032-1 - 02032-3
Title First Principle Study of Uranium Nitrides UN and UN2 Using DFT and DFT + U
Authors T. Zergoug, S.E.H. Abaidia, A. Nedjar
Issue Volume 7, Year 2015, Number 4
Pages 04018-1 - 04018-5
Title DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes
Authors I.K. Petrushenko
Issue Volume 8, Year 2016, Number 3
Pages 03031-1 - 03031-5
Title A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons
Authors I.K. Petrushenko
Issue Volume 8, Year 2016, Number 4
Pages 04052-1 - 04052-4
Title A DFT Study of Hydrogen Adsorption onto Graphene: Effect of Nitrogen Doping
Authors I.K. Petrushenko
Issue Volume 9, Year 2017, Number 3
Pages 03018-1 - 03018-5
Title Electron Scattering on the Short-range Potential of the Point Defects in Sphalerite GaN: Calculation from the First Principles
Authors O.P. Malyk, S.V. Syrotyuk
Issue Volume 9, Year 2017, Number 6
Pages 06007-1 - 06007-6
Title Physical Adsorption of N-containing Heterocycles on Hexagonal Boron Nitride: DFT-D3 Study
Authors I.K. Petrushenko
Issue Volume 10, Year 2018, Number 2
Pages 02010-1 - 02010-6
Title Nanosize Structures and Energy Parameters of Doped Silicon Clusters Passivated by Hydrogen
Authors M.Yu. Tashmetov, A.B. Normurodov, N.T. Sulaymanov, Sh. Makhkamov, F.T. Umarova, A.V. Khugaev, Kh.M. Kholmedov
Issue Volume 10, Year 2018, Number 3
Pages 03011-1 - 03011-6
Title Long-range Interaction between pb-centers andNO2 Molecules Adsorbed on the Silicon Surface
Authors F. Ptashchenko
Issue Volume 10, Year 2018, Number 3
Pages 03019-1 - 03019-7
Title Electronics Properties of Monoclinic HfO2
Authors Abdelkrim Mostefai, Smail Berrah, Hamza Abid
Issue Volume 10, Year 2018, Number 6
Pages 06026-1 - 06026-4
Title A DFT Study of Hydrogen Adsorption on h-BN: Boron Doping Effects
Authors I.K. Petrushenko
Issue Volume 11, Year 2019, Number 2
Pages 02024-1 - 02024-5
Title Single-walled Boron Nitride Pores as Media for Hydrogen Storage: DFT and IGM Study
Authors I.K. Petrushenko
Issue Volume 11, Year 2019, Number 4
Pages 04016-1 - 04016-7
Title Electronic Properties of Tetrataenite L10 FeNi at Earth’s Core Conditions
Authors N.Y. Pandya, Adwait D. Mevada, P.N. Gajjar
Issue Volume 12, Year 2020, Number 1
Pages 01021-1 - 01021-6
Title Simple Thiophene Based Organic Dyes as Active Photosensitizers for DSSC Application: from Molecular Design to Structure Property Relationship
Authors Kavya S. Keremane, Praveen Naik, Airody Vasudeva Adhikari
Issue Volume 12, Year 2020, Number 2
Pages 02039-1 - 02039-5
Title Hydrogen Adsorption on Li+ and Na+ Decorated Coronene and Corannulene: DFT, SAPT0, and IGM Study
Authors I.K. Petrushenko
Issue Volume 12, Year 2020, Number 4
Pages 04013-1 - 04013-6
Title The Physicochemical Characteristics of Silicon-Germanium Nanoclusters
Authors I. Zitouni, K.E. Aiadi, O. Bentouila, M. Benaida, H. Bouguettaia, Z. Ayat
Issue Volume 12, Year 2020, Number 5
Pages 05001-1 - 05001-5
Title First Principles Study of Rare Earth Mononitrides ScN and YN under Pressure
Authors R. Yagoub, A. Hadjfatah, S. Louhibi-Fasla, S. Daoud, S. Bahlouli, A. Haichour, C. Zegadi
Issue Volume 12, Year 2020, Number 5
Pages 05009-1 - 05009-5
Title Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study
Authors R.K. Suthar, N.Y. Pandya, Adwait D. Mevada, P.N. Gajjar
Issue Volume 13, Year 2021, Number 1
Pages 01013-1 - 01013-6
Title Study of the Effect of Selenium Doping on the Geometries and Electronic Characteristics of Germanium Clusters (SeGen, n = 1-20) Using DFT Calculations
Authors I. Zitouni, K.E. Aiadi, O. Bentouila, M. Benaida, Z. Ayat
Issue Volume 13, Year 2021, Number 2
Pages 02027-1 - 02027-5
Title Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study
Authors D.V. Bogdanovich, A.I. Tsarkova, I.K. Petrushenko
Issue Volume 13, Year 2021, Number 4
Pages 04026-1 - 04026-9
Title Ab Initio Study of Electronic, Magnetic and Optical Properties of CuRh2O4 Spinel: First Principles Calculation
Authors Radia Bencheikh, Karima Belakroum, Yamina Benkrima
Issue Volume 13, Year 2021, Number 5
Pages 05025-1 - 05025-5
Title Study of the Structural and Electronic Properties of MgO in the Wurtzite Phase Using the Density Functional Theory
Authors Y. Benkrima, A. Souigat, A. Achouri, M.E. Soudani, Y. Chaouche, Z. Korichi, D. Slimani
Issue Volume 14, Year 2022, Number 1
Pages 01003-1 - 01003-5
Title Ab Initio Study of the Electronic and Optical Properties of ZnO and BeO: First Principles Calculations
Authors Y. Benkrima, Y. Chaouche, A. Souigat, Z. Korichi, M.E. Soudani, D. Slimani, A. Benameur
Issue Volume 14, Year 2022, Number 1
Pages 01034-1 - 01034-4
Title Thermal Properties of EuO, DyO and GdO Compounds
Authors Uma Shankar Sharma, Pankaj Kumar Mishra, Jyoti Mishra, Ranjeet Brajpuriya
Issue Volume 14, Year 2022, Number 2
Pages 02027-1 - 02027-4
Title Electronic Properties of α-Al2O3
Authors Abdelkrim Mostefai
Issue Volume 14, Year 2022, Number 3
Pages 03025-1 - 03025-4
Title Charge Density and Density of States (DOS) of Monoclinic ZrO2 Using Meta-GGA DFT Functional
Authors Abdelkrim Mostefai
Issue Volume 14, Year 2022, Number 3
Pages 03026-1 - 03026-4
Title Structural, Magnetic and Optical Properties of PtAun (n = 1-9) Clusters Using Density Functional Theory
Authors Y. Benkrima, A. Souigat, M.E. Soudani, A. Achouri, Z. Korichi, M.S.E. Bougoffa
Issue Volume 14, Year 2022, Number 4
Pages 04011-1 - 04011-5
Title Theoretical Study of the Spinel Structure of CuCr2O4 in the Tetragonal Phase Using Density Functional Theory
Authors Radia Bencheikh, Karima Belakroum
Issue Volume 14, Year 2022, Number 5
Pages 05030-1 - 05030-7
Title Structural and Electronic Properties of FeNi3 and FeNi2Pt Alloys
Authors Y. Achour, Y. Benkrima, I. Lefkaier, D. Belfennache
Issue Volume 15, Year 2023, Number 1
Pages 01018-1 - 01018-5
Title Energy Parameters of the Simplest Chemical Reactions Occurring at the First Stages of Silicon Electrochemical Etching – DFT-Modeling
Authors F. Ptashchenko
Issue Volume 15, Year 2023, Number 5
Pages 05003-1 - 05003-6
Title DFT Modeling of Chemical Reactions Occurring Under the Influence of Positive Ionic Complexes of Aqueous HF Solutions During Electrochemical Etching of Silicon
Authors F. Ptashchenko
Issue Volume 16, Year 2024, Number 2
Pages 02005-1 - 02005-5