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Unraveling the Catalytic Activity of Fe–Based Compounds toward Li2Sx in Li–S Chemical System from d–p Bands

Advanced energy materials, 2021-07, Vol.11 (26), p.n/a

2021

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Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism

physica status solidi (b), 2011-09, Vol.248 (9), p.1989-2007

2011

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Magnetic MAX phases from theory and experiments; a review

Journal of physics. Condensed matter, 2016-11, Vol.28 (43), p.433003-433003

2016

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Stable Dynamics Performance and High Efficiency of ABX3‐Type Super‐Alkali Perovskites First Obtained by Introducing H5O2 Cation

Advanced energy materials, 2019-08, Vol.9 (29), p.n/a

2019

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Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

Surface science, 2024-01, Vol.739, p.122402, Article 122402

2024

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Super Kinetically Pseudocapacitive MnCo2S4 Nanourchins toward High‐Rate and Highly Stable Sodium‐Ion Storage

Advanced functional materials, 2020-03, Vol.30 (13), p.n/a

2020

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Mechanisms of the Planar Growth of Lithium Metal Enabled by the 2D Lattice Confinement from a Ti3C2Tx MXene Intermediate Layer

Advanced functional materials, 2021-06, Vol.31 (24), p.n/a

2021

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Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: Role of intrinsic defects on gas sensing

Applied surface science, 2017-02, Vol.394, p.219-230

2017

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The work function of few-layer graphene

Journal of physics. Condensed matter, 2017-01, Vol.29 (3), p.035003-035003

2017

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Corrosion inhibition of mild steel in 1 M HCl solution by ethanolic extract of eco-friendly Mangifera indica (mango) leaves: Electrochemical, molecular dynamics, Monte Carlo and ab initio study

Applied surface science, 2019-01, Vol.463, p.1058-1077

2019

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Ab initio phase stabilities of rare-earth lean Nd-based hard magnets

Journal of magnetism and magnetic materials, 2022-10, Vol.559, p.169529, Article 169529

2022

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Comparative Analysis for the Behavior of Beryllium and Magnesium Crystals at Ultrahigh Pressures

physica status solidi (b), 2024-08, Vol.261 (8), p.n/a

Smirnov, Nikolai A.

2024

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Theoretical Insights into the Mechanism of Selective Nitrate‐to‐Ammonia Electroreduction on Single‐Atom Catalysts

Advanced functional materials, 2021-03, Vol.31 (11), p.n/a

2021

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Mechanism of interlayer spacing on catalytic properties of MoS2 from ab-initio calculation

Applied surface science, 2022-10, Vol.599, p.154041, Article 154041

2022

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Vibrational Spectroscopy of YAlO3

physica status solidi (b), 2024-04, Vol.261 (4), p.n/a

2024

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Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study

Synthetic metals, 2015-11, Vol.209, p.419-425

Rad, Ali Shokuhi

2015

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Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations

Physical review. B, Condensed matter and materials physics, 2007, Vol.75 (4), p.045123

2007

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Intrinsic charge trapping in amorphous oxide films: status and challenges

Journal of physics. Condensed matter, 2018-06, Vol.30 (23), p.233001-233001

2018

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The effects of copper doping on photocatalytic activity at (101) planes of anatase TiO2: A theoretical study

Applied surface science, 2016-11, Vol.387, p.682-689

2016

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Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

Advanced materials (Weinheim), 2019-02, Vol.31 (8), p.e1807142-n/a

2019

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In Situ Thermolysis of a Ni Salt on Amorphous Carbon and Graphene Oxide Substrates

Advanced functional materials, 2023-07, Vol.33 (28), p.n/a

2023

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Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor

Nano letters, 2019-08, Vol.19 (8), p.4934-4940

2019

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The effect of spin-orbit coupling on nonsymmorphic square-net compounds

The Journal of physics and chemistry of solids, 2019-05, Vol.128, p.296-300

2019

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Ultraheavy and Ultrarelativistic Dirac Quasiparticles in Sandwiched Graphenes

Nano letters, 2020-05, Vol.20 (5), p.3030-3038

2020

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Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals

Computational Condensed Matter, 2022-09, Vol.32, p.e00705, Article e00705

2022

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Unraveling the Catalytic Activity of Fe–Based Compounds toward Li2Sx in Li–S Chemical System from d–p Bands

Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism

Magnetic MAX phases from theory and experiments; a review

Stable Dynamics Performance and High Efficiency of ABX3‐Type Super‐Alkali Perovskites First Obtained by Introducing H5O2 Cation

Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

Super Kinetically Pseudocapacitive MnCo2S4 Nanourchins toward High‐Rate and Highly Stable Sodium‐Ion Storage

Mechanisms of the Planar Growth of Lithium Metal Enabled by the 2D Lattice Confinement from a Ti3C2Tx MXene Intermediate Layer

Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: Role of intrinsic defects on gas sensing

The work function of few-layer graphene

Corrosion inhibition of mild steel in 1 M HCl solution by ethanolic extract of eco-friendly Mangifera indica (mango) leaves: Electrochemical, molecular dynamics, Monte Carlo and ab initio study

Ab initio phase stabilities of rare-earth lean Nd-based hard magnets

Comparative Analysis for the Behavior of Beryllium and Magnesium Crystals at Ultrahigh Pressures

Theoretical Insights into the Mechanism of Selective Nitrate‐to‐Ammonia Electroreduction on Single‐Atom Catalysts

Mechanism of interlayer spacing on catalytic properties of MoS2 from ab-initio calculation

Vibrational Spectroscopy of YAlO3

Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study

Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations

Intrinsic charge trapping in amorphous oxide films: status and challenges

The effects of copper doping on photocatalytic activity at (101) planes of anatase TiO2: A theoretical study

Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

In Situ Thermolysis of a Ni Salt on Amorphous Carbon and Graphene Oxide Substrates

Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor

The effect of spin-orbit coupling on nonsymmorphic square-net compounds

Ultraheavy and Ultrarelativistic Dirac Quasiparticles in Sandwiched Graphenes

Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals

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