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Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations

The journal of physical chemistry. B, 2018-06, Vol.122 (22), p.5885-5896

2018

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Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications

Applied surface science, 2018-01, Vol.427, p.1227-1234

2018

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Structural, electronic and magnetic properties of Mn3N2(001) surfaces

Applied surface science, 2015-11, Vol.355 (C), p.623-630

2015

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Understanding the stability of Fe incorporation within Mn3N2(001) surfaces: An ab-initio study

Applied surface science, 2016-02, Vol.363, p.651-658

2016

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Structural and electronic properties of chemically functionalized SnC monolayer: a first principles study

Materials research express, 2020-01, Vol.7 (1), p.15013

2020

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Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

ACS omega, 2021-06, Vol.6 (23), p.14824-14837

2021

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YN nanostructure formation on the GaN(0001) surface: First principles studies

Computational materials science, 2015-08, Vol.106, p.155-160

2015

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Ab-initio studies of the Sc adsorption and the ScN thin film formation on the GaN(000-1)-(2×2) surface

Thin solid films, 2013-12, Vol.548, p.317-322

2013

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Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study

RSC advances, 2016-01, Vol.6 (110), p.108621-108626

2016

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Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study

Journal of physics. Condensed matter, 2021-08, Vol.33 (32), p.325305

2021

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Trapping and diffusion of organic dyes inside of palygorskite clay: The ancient Maya Blue pigment

Microporous and mesoporous materials, 2017-09, Vol.249, p.111-117

2017

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GGA-based analysis of the metformin adsorption on BN nanotubes

Physica. E, Low-dimensional systems & nanostructures, 2014-02, Vol.56, p.134-140

2014

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Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2209-2218

2022

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Exchange bias and exchange spring effects in Fe/CrN bilayers

Journal of physics. D, Applied physics, 2020-03, Vol.53 (12), p.125001

2020

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Theoretical prediction of alkali oxide M2O (M = Na and K) monolayers and formation of their Janus structure

New journal of chemistry, 2022-08, Vol.46 (36), p.17386-17393

2022

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Ferromagnetic half-metallicity of the cubic NaMgO 3 perovskite: from bulk to (001) surfaces

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2209-2218

2022

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First principles prediction of the stable MgFCl Janus monolayer with tunable properties

Physica. E, Low-dimensional systems & nanostructures, 2022-03, Vol.137, p.115023, Article 115023

2022

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Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study

RSC advances, 2020-11, Vol.1 (66), p.4411-442

2020

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Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study

Journal of molecular modeling, 2017-02, Vol.23 (2), p.49-7, Article 49

2017

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Modeling the cobalt deposit on the AlN (0001)-(2 × 2) surface: Density functional theory studies

Journal of magnetism and magnetic materials, 2022-05, Vol.549, p.169005, Article 169005

2022

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First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes

Journal of molecular modeling, 2013-06, Vol.19 (6), p.2335-2341

2013

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First principles analysis of the half-metallic ferromagnetism, elastic and thermodynamic properties of equiatomic quaternary Heusler compound CoCrRhSi

Materials chemistry and physics, 2021-01, Vol.257, p.123695, Article 123695

2021

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CO2 sensing properties of WO3 powder: experimental and theoretical studies

Applied physics. A, Materials science & processing, 2021-11, Vol.127 (11), Article 815

2021

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Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (45), p.24867-24875

2019

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A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

RSC advances, 2022-09, Vol.12 (4), p.26418-26427

2022

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Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations

Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications

Structural, electronic and magnetic properties of Mn3N2(001) surfaces

Understanding the stability of Fe incorporation within Mn3N2(001) surfaces: An ab-initio study

Structural and electronic properties of chemically functionalized SnC monolayer: a first principles study

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

YN nanostructure formation on the GaN(0001) surface: First principles studies

Ab-initio studies of the Sc adsorption and the ScN thin film formation on the GaN(000-1)-(2×2) surface

Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study

Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study

Trapping and diffusion of organic dyes inside of palygorskite clay: The ancient Maya Blue pigment

GGA-based analysis of the metformin adsorption on BN nanotubes

Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces

Exchange bias and exchange spring effects in Fe/CrN bilayers

Theoretical prediction of alkali oxide M2O (M = Na and K) monolayers and formation of their Janus structure

Ferromagnetic half-metallicity of the cubic NaMgO 3 perovskite: from bulk to (001) surfaces

First principles prediction of the stable MgFCl Janus monolayer with tunable properties

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study

Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study

Modeling the cobalt deposit on the AlN (0001)-(2 × 2) surface: Density functional theory studies

First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes

First principles analysis of the half-metallic ferromagnetism, elastic and thermodynamic properties of equiatomic quaternary Heusler compound CoCrRhSi

CO2 sensing properties of WO3 powder: experimental and theoretical studies

Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

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