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Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Applied surface science, 2018-04, Vol.436, p.433-440

2018

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Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys

Journal of alloys and compounds, 2017-05, Vol.705, p.369-375

2017

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Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

Acta materialia, 2011-08, Vol.59 (14), p.5728-5734

2011

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Functionalized graphene for sodium battery applications: the DFT insights

Electrochimica acta, 2017-10, Vol.250, p.185-195

2017

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Elastic properties of 4d transition metal alloys: Values and trends

Computational materials science, 2019-03, Vol.159, p.273-280

2019

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First-principles study of solid-solution hardening in steel alloys

Computational materials science, 2012-04, Vol.55, p.269-272

2012

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Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries – the impact of the computational scheme

Electrochimica acta, 2020-09, Vol.354, p.136735, Article 136735

2020

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Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Journal of alloys and compounds, 2016-08, Vol.676, p.565-574

2016

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Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Applied surface science, 2020-06, Vol.514, p.145937, Article 145937

2020

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Sodium storage via single epoxy group on graphene – The role of surface doping

Electrochimica acta, 2019-02, Vol.297, p.523-528

2019

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Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

Applied surface science, 2018-11, Vol.457, p.1158-1166

2018

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The effect of Al on the 475°C embrittlement of Fe–Cr alloys

Computational materials science, 2013-06, Vol.74, p.101-106

2013

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Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Acta materialia, 2012-06, Vol.60 (11), p.4506-4513

2012

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The surface energy and stress of metals

Surface science, 2018-08, Vol.674, p.51-68

2018

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Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

Acta materialia, 2006-08, Vol.54 (14), p.3821-3826

2006

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First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Journal of electron spectroscopy and related phenomena, 2010-05, Vol.178 (C), p.88-99

2010

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Ab initio calculations of elastic properties of Fe–Cr–W alloys

Computational materials science, 2014-03, Vol.84, p.301-305

2014

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Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials

Solid state ionics, 2014-05, Vol.258, p.88-91

2014

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High temperature oxidation of Fe–Al and Fe–Cr–Al alloys: The role of Cr as a chemically active element

Corrosion science, 2010-10, Vol.52 (10), p.3394-3404

2010

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Mechanical properties and defective effects of bcc V–4Cr–4Ti and V–5Cr–5Ti alloys by first-principles simulations

Computational materials science, 2011-07, Vol.50 (9), p.2727-2731

2011

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Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Journal of nuclear materials, 2011-12, Vol.419 (1), p.248-255

2011

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Improving hydrogen storage properties of covalent organic frameworks by substitutional doping

International journal of hydrogen energy, 2010, Vol.35 (1), p.266-271

2010

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SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems

Computer physics communications, 2011-05, Vol.182 (5), p.1105-1110

2011

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Dehydrogenation associated with Ti catalyst in sodium alanate

The Journal of physics and chemistry of solids, 2010-08, Vol.71 (8), p.1073-1076

2010

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Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1−Ga ) alloy

Acta materialia, 2011-02, Vol.59 (3), p.971-980

2011

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Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys

Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

Functionalized graphene for sodium battery applications: the DFT insights

Elastic properties of 4d transition metal alloys: Values and trends

First-principles study of solid-solution hardening in steel alloys

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries – the impact of the computational scheme

Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Sodium storage via single epoxy group on graphene – The role of surface doping

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

The effect of Al on the 475°C embrittlement of Fe–Cr alloys

Determining the minimum grain size in severe plastic deformation process via first-principles calculations

The surface energy and stress of metals

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Ab initio calculations of elastic properties of Fe–Cr–W alloys

Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials

High temperature oxidation of Fe–Al and Fe–Cr–Al alloys: The role of Cr as a chemically active element

Mechanical properties and defective effects of bcc V–4Cr–4Ti and V–5Cr–5Ti alloys by first-principles simulations

Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Improving hydrogen storage properties of covalent organic frameworks by substitutional doping

SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems

Dehydrogenation associated with Ti catalyst in sodium alanate

Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1−Ga ) alloy

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