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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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Functionalized graphene for sodium battery applications: the DFT insights

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

2017

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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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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 surface energy and stress of metals

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

2018

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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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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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Theoretical analysis of doped graphene as cathode catalyst in Li-O-2 and Na-O-2 batteries - the impact of the computational scheme

Electrochimica acta, 2020, Vol.354

2020

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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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Geographic clustering and outward foreign direct investment

International business review, 2012-12, Vol.21 (6), p.1112-1121

2012

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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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Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

Earth and planetary science letters, 2011-08, Vol.308 (1), p.90-96

2011

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The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Computational materials science, 2013, Vol.74, p.101

2013

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Anomalous temperature dependence of elastic constant c in V, Nb, Ta, Pd, and Pt

The Journal of physics and chemistry of solids, 2010-08, Vol.71 (8), p.1065

2010

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A theoretical study of olivine LiMPO4 cathodes

Solid state ionics, 2004-02, Vol.167 (3-4), p.221-227

OSORIOGUILLEN, J

2004

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The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH

Solid state communications, 2006, Vol.137 (1), p.101-106

2006

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Ab initio based investigation of interstitial interactions and Snoek relaxation in Nb–O

The Journal of physics and chemistry of solids, 2012-02, Vol.73 (2), p.182-187

2012

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Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Computational materials science, 2011, Vol.50 (10), p.2848

2011

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Influence of Magnesium on hydrogenated ScAl 1-x Mg x alloys: a theoretical study

Computational materials science, 2011, Vol.50 (10), p.2848

2011

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The chemical potential in surface segregation calculations: AgPd alloys

Surface science, 2006-02, Vol.600 (4), p.904-913

2006

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First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Acta materialia, 2011, Vol.59 (15), p.5938

2011

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Thermo-physical properties of body-centered cubic iron–magnesium alloys under extreme conditions

Solid state communications, 2011-02, Vol.151 (3), p.203-207

2011

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

Functionalized graphene for sodium battery applications: the DFT insights

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

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 surface energy and stress of metals

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

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

Theoretical analysis of doped graphene as cathode catalyst in Li-O-2 and Na-O-2 batteries - the impact of the computational scheme

Improving hydrogen storage properties of covalent organic frameworks by substitutional doping

Geographic clustering and outward foreign direct investment

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

Dehydrogenation associated with Ti catalyst in sodium alanate

Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Anomalous temperature dependence of elastic constant c in V, Nb, Ta, Pd, and Pt

A theoretical study of olivine LiMPO4 cathodes

The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH

Ab initio based investigation of interstitial interactions and Snoek relaxation in Nb–O

Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Influence of Magnesium on hydrogenated ScAl 1-x Mg x alloys: a theoretical study

The chemical potential in surface segregation calculations: AgPd alloys

First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Thermo-physical properties of body-centered cubic iron–magnesium alloys under extreme conditions

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