Browsing by Keywords DFT


Showing results 1 to 20 of 24
Issue Year Title Author(s) Type Views Downloads
2019 A DFT Study of Hydrogen Adsorption on h-BN: Boron Doping Effects Petrushenko, I.K. Article 93018 344
2017 A DFT Study of Hydrogen Adsorption onto Graphene: Effect of Nitrogen Doping Petrushenko, I.K. Article 2428794 471695
2016 A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons Petrushenko, I.K. Article 176181 442601
2013 Car-Parrinello Molecular Dynamics of Nanosized Graphene Sheets Wang, S.Q. Conference Papers 19941 859
2022 Charge Density and Density of States (DOS) of Monoclinic ZrO2 Using Meta-GGA DFT Functional Mostefai, Abdelkrim Article 14 0
2016 DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes Petrushenko, I.K. Article 61667 63369
2020 Electronic Properties of Tetrataenite L10 FeNi at Earth’s Core Conditions Pandya, N.Y.; Mevada, A.D.; Gajjar, P.N. Article 26943 170
2022 Electronic Properties of α-Al2O3 Mostefai, Abdelkrim Article 15 0
2018 Electronics Properties of Monoclinic HfO2 Abdelkrim, Mostefai; Smail, Berrah; Hamza, Abid Article 206248 31142
2015 First Principle Study of Uranium Nitrides UN and UN2 Using DFT and DFT + U Zergoug, T.; Abaidia, S.E.H.; Nedjar, A. Article 151745 52364
2020 First Principles Study of Rare Earth Mononitrides ScN and YN under Pressure Yagoub, R.; Hadjfatah, A.; Louhibi-Fasla, S.; Daoud, S.; Bahlouli, S.; Haichour, A.; Zegadi, C. Article 2948 1055
2020 Hydrogen Adsorption on Li+ and Na+ Decorated Coronene and Corannulene: DFT, SAPT0, and IGM Study Petrushenko, I.K. Article 378 44
2021 Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study Bogdanovich, D.V.; Tsar'kova, A.I.; Petrushenko, I.K. Article 3097 1664
2021 Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study Suthar, R.K.; Pandya, N.Y.; Mevada, Adwait D.; Gajjar, P.N. Article 20656 42291
2013 Nanotube Connections in Bilayer Graphene with Elongated Holes Chernozatonskii, L.A.; Demin, V.A. Conference Papers 26858 2072
2018 Physical Adsorption of N-containing Heterocycles on Hexagonal Boron Nitride: DFT-D3 Study Petrushenko, I.K. Article 16544 3062
2020 The Physicochemical Characteristics of Silicon-Germanium Nanoclusters Zitouni, I.; Aiadi, K.E.; Bentouila, O.; Benaida, M.; Bouguettaia, H.; Ayat, Z. Article 6076 9242
2020 Simple Thiophene Based Organic Dyes as Active Photosensitizers for DSSC Application: from Molecular Design to Structure Property Relationship Keremane, Kavya S.; Naik, Praveen; Adhikari, Airody Vasudeva Article 27395 15852
2019 Simulation of Spherical Metal Nanoclusters Containing Monovacancy Reva, V.I.; Vasylenko, O.V.; Pogosov, V.V. Article 2072 332
2019 Single-walled Boron Nitride Pores as Media for Hydrogen Storage: DFT and IGM Study Petrushenko, I.K. Article 11166 232