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Macroscopic Polarization Enhancement Promoting Photo‐ and Piezoelectric‐Induced Charge Separation and Molecular Oxygen Activation

Angewandte Chemie International Edition, 2017-09, Vol.56 (39), p.11860-11864

International ed. in English, 2017

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Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (7), p.2945-2952

2011

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Modeling Complex Systems by Structural Invariants Approach

Complexity (New York, N.Y.), 2021, Vol.2021 (1)

2021

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Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd2Zr2O7 in Fd-3m and Pmma Phases

Molecules (Basel, Switzerland), 2022-09, Vol.27 (17), p.5711

2022

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GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)

Physica. B, Condensed matter, 2013-02, Vol.410, p.217-221

2013

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GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20), p.7070

2022

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Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure

Computational materials science, 2006-11, Vol.38 (1), p.29-38

2006

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Cell viability and electrical response of breast cancer cell treated in aqueous graphene oxide solution deposition on interdigitated electrode

Scientific reports, 2021-10, Vol.11 (1), p.20702-20702, Article 20702

2021

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Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

European physical journal plus, 2021-11, Vol.136 (11), p.1176, Article 1176

2021

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Phase Transition as an Emergent Phenomenon Analysed by Violation of Structural Invariant (M, BM)

Mendel (Brno (Czech Republic)), 2020-12, Vol.26 (2), p.45-50

2020

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Tuning Fermi level of Cr2CoZ (Z=Al and Si) inverse Heusler alloys via Fe-doping for maximum spin polarization

Journal of magnetism and magnetic materials, 2014-12, Vol.370, p.81-86

2014

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Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

Computational materials science, 2013-06, Vol.74, p.114-118

2013

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DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Journal of alloys and compounds, 2012-12, Vol.543, p.147-151

2012

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Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (8), p.1635-1645

Reshak, Ali H

2009

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Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X = Sr and Ba) perovskite

Physica. B, Condensed matter, 2010-09, Vol.405 (17), p.3515-3519

2010

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Genesis of magnetism in graphene/MoS2 van der Waals heterostructures via interface engineering using Cr-adsorption

Journal of alloys and compounds, 2021-04, Vol.859, p.157776, Article 157776

2021

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Magnetism and magnetocrystalline anisotropy of tetragonally distorted L10-FeNi: N alloy

Journal of alloys and compounds, 2020-09, Vol.835, p.155325, Article 155325

2020

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Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

International journal of energy research, 2022-03, Vol.46 (3), p.2446-2453

2022

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Illuminating the Power of V2O5 Nanoparticles: Efficient Photocatalytic Degradation of Organic Dyes under Visible Light

Journal of fluorescence, 2024-07

2024

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Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations

Journal of materials science, 2014-11, Vol.49 (22), p.7809-7818

2014

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Photocatalytic water-splitting solar-to-hydrogen energy conversion: Novel LiMoO3(IO3) molybdenyl iodate based on WO3-type sheets

Journal of catalysis, 2017-07, Vol.351, p.1-9

2017

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Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

Journal of physical chemistry. C, 2019-11, Vol.123 (44), p.27172-27180

2019

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Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb

Journal of alloys and compounds, 2013-12, Vol.580, p.201-204

2013

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Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain

Journal of molecular graphics & modelling, 2021-05, Vol.104, p.107841-107841, Article 107841

2021

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Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

Journal of alloys and compounds, 2013-04, Vol.555, p.362-366

2013

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Macroscopic Polarization Enhancement Promoting Photo‐ and Piezoelectric‐Induced Charge Separation and Molecular Oxygen Activation

Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole

Modeling Complex Systems by Structural Invariants Approach

Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd2Zr2O7 in Fd-3m and Pmma Phases

GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure

Cell viability and electrical response of breast cancer cell treated in aqueous graphene oxide solution deposition on interdigitated electrode

Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Phase Transition as an Emergent Phenomenon Analysed by Violation of Structural Invariant (M, BM)

Tuning Fermi level of Cr2CoZ (Z=Al and Si) inverse Heusler alloys via Fe-doping for maximum spin polarization

Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X = Sr and Ba) perovskite

Genesis of magnetism in graphene/MoS2 van der Waals heterostructures via interface engineering using Cr-adsorption

Magnetism and magnetocrystalline anisotropy of tetragonally distorted L10-FeNi: N alloy

Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

Illuminating the Power of V2O5 Nanoparticles: Efficient Photocatalytic Degradation of Organic Dyes under Visible Light

Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations

Photocatalytic water-splitting solar-to-hydrogen energy conversion: Novel LiMoO3(IO3) molybdenyl iodate based on WO3-type sheets

Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb

Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain

Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

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