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Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl- sulfanyl (C13H10O4S)

International journal of electrochemical science, 2014-01, Vol.9 (1), p.445-459

2014

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Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

International journal of electrochemical science, 2013-08, Vol.8 (8), p.10359-10375

2013

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Bowknot-like Zr/La bimetallic organic frameworks for enhanced arsenate and phosphate removal: Combined experimental and DFT studies

Journal of colloid and interface science, 2022-05, Vol.614, p.47-57

2022

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First-principles calculations on structural, mechanical and thermodynamic properties of orthorhombic Mg2BeTMH8 (TM=Ni, Cu and zn) for hydrogen storage applications

International journal of hydrogen energy, 2024-04, Vol.62, p.637-651

2024

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Alloy informatics through ab initio charge density profiles: Case study of hydrogen effects in face-centred cubic crystals

Acta materialia, 2024-04, Vol.268, p.119773, Article 119773

2024

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Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations

International journal of quantum chemistry, 2023-02, Vol.123 (3), p.n/a

2023

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Electrophysical properties of laser-structured carbon nanomaterials functionalized with LaB6 nanoparticles

Diamond and related materials, 2023-12, Vol.140, p.110512, Article 110512

2023

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Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision

Computational materials science, 2021-05, Vol.192, p.110380, Article 110380

2021

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Visual Analysis of Electronic Densities and Transitions in Molecules

Computer graphics forum, 2021-06, Vol.40 (3), p.287-298

2021

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NaMgH3 a perovskite-type hydride as advanced hydrogen storage systems: Electronic structure features

International journal of hydrogen energy, 2015-12, Vol.40 (46), p.16383-16390

Reshak, A.H.

2015

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Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study

Journal of organometallic chemistry, 2014-09, Vol.766, p.22-33

2014

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Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

Physica. B, Condensed matter, 2017-09, Vol.521, p.62-68

2017

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Spin-polarization in filled-skutterudites LaFe4Pn12 (Pn=P, As and Sb)

Journal of magnetism and magnetic materials, 2016-03, Vol.401, p.684-694

Reshak, A.H.

2016

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An ab-initio investigation of the electronic structure, chemical bonding and optical properties of Ba2HgS5 semiconductor

Molecular physics, 2020-01, Vol.118 (1)

2020

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Electronic Structure, Electronic Charge Density and Optical Properties Analyses of Rb2Al2B2O7 Compound: DFT Calculation

International journal of electrochemical science, 2014-02, Vol.9 (2), p.975-989

2014

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Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Journal of magnetism and magnetic materials, 2013-09, Vol.342, p.80-86

2013

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Visualization in the integrated SimPhoNy multiscale simulation framework

Computer physics communications, 2018-10, Vol.231, p.45-61

2018

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DFT calculations for the electronic structure of alpha phase of CsMgH3 as advanced hydrogen storage materials

International journal of hydrogen energy, 2016-01, Vol.41 (4), p.2762-2770

Reshak, A.H.

2016

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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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Orthorhombic martensitic phase in Ti–Nb alloys: A first principles study

Computational materials science, 2014-02, Vol.83, p.222-228

2014

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The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe2

Journal of alloys and compounds, 2014-04, Vol.592, p.92-99

2014

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Visualization of electronic density

Computer physics communications, 2015-10, Vol.195, p.1-13

2015

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Structural, vibrational and electronic properties of D03 FeNi3

Materials today : proceedings, 2021, Vol.47, p.605-611

2021

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Specific features of the electronic structure and optical properties of skutterudites LaFe4X12 (X=P, As and Sb)

Optical materials, 2015-09, Vol.47, p.453-461

Reshak, A.H.

2015

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Experimental and theoretical investigation of the electronic structure and optical properties of TlHgCl3 single crystal

Optical materials, 2015-09, Vol.47, p.445-452

2015

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Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl- sulfanyl (C13H10O4S)

Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

Bowknot-like Zr/La bimetallic organic frameworks for enhanced arsenate and phosphate removal: Combined experimental and DFT studies

First-principles calculations on structural, mechanical and thermodynamic properties of orthorhombic Mg2BeTMH8 (TM=Ni, Cu and zn) for hydrogen storage applications

Alloy informatics through ab initio charge density profiles: Case study of hydrogen effects in face-centred cubic crystals

Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations

Electrophysical properties of laser-structured carbon nanomaterials functionalized with LaB6 nanoparticles

Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision

Visual Analysis of Electronic Densities and Transitions in Molecules

NaMgH3 a perovskite-type hydride as advanced hydrogen storage systems: Electronic structure features

Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

Spin-polarization in filled-skutterudites LaFe4Pn12 (Pn=P, As and Sb)

An ab-initio investigation of the electronic structure, chemical bonding and optical properties of Ba2HgS5 semiconductor

Electronic Structure, Electronic Charge Density and Optical Properties Analyses of Rb2Al2B2O7 Compound: DFT Calculation

Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Visualization in the integrated SimPhoNy multiscale simulation framework

DFT calculations for the electronic structure of alpha phase of CsMgH3 as advanced hydrogen storage materials

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

Orthorhombic martensitic phase in Ti–Nb alloys: A first principles study

The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe2

Visualization of electronic density

Structural, vibrational and electronic properties of D03 FeNi3

Specific features of the electronic structure and optical properties of skutterudites LaFe4X12 (X=P, As and Sb)

Experimental and theoretical investigation of the electronic structure and optical properties of TlHgCl3 single crystal

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