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Surface distortion as a unifying concept and descriptor in oxygen reduction reaction electrocatalysis

Nature materials, 2018-09, Vol.17 (9), p.827-833

2018

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Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

npj computational materials, 2017-08, Vol.3 (1), p.1-10, Article 33

2017

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Ab initio molecular dynamics simulations of local structure of supercooled Ni

The Journal of chemical physics, 2004-04, Vol.120 (13), p.6124-6127

2004

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Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase

The Journal of chemical physics, 2014-04, Vol.140 (14), p.144502-144502

2014

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On the partial enthalpy of mixing of Nb in liquid Al

Thermochimica acta, 2019-01, Vol.671, p.103-109

2019

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Liquid Aluminum: atomic diffusion and viscosity from ab initio molecular dynamics

Scientific reports, 2013-11, Vol.3 (1), p.3135-3135, Article 3135

2013

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Structural changes on supercooling liquid silicon

Applied physics letters, 2003-12, Vol.83 (23), p.4734-4736

2003

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Local order of liquid and supercooled zirconium by ab initio molecular dynamics

Physical review letters, 2003-11, Vol.91 (19), p.195501-195501, Article 195501

2003

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Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

Applied physics letters, 2012-11, Vol.101 (20)

2012

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Bulk and Surface Properties of Liquid Al-Li and Li-Zn Alloys

Metallurgical and materials transactions. A, Physical metallurgy and materials science, 2014-11, Vol.45 (12), p.5517-5530

2014

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Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Calphad, 2020-06, Vol.69, p.101764, Article 101764

2020

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Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys

Physical review. B, Condensed matter and materials physics, 2006-05, Vol.73 (17), Article 174204

2006

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Synthesis, crystallographic structure and thermodynamic properties of T2-Al2MgC2

Journal of solid state chemistry, 2019-05, Vol.273, p.150-157

2019

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Diffusion of oxygen in uranium dioxide: A first-principles investigation

Physical review. B, Condensed matter and materials physics, 2010-01, Vol.81 (1), Article 014110

2010

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Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study

ChemCatChem, 2017-06, Vol.9 (12), p.2324-2338

2017

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Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches

Computational materials science, 2010, Vol.49 (4), p.S272-S275

2010

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Ab initio study of graphite prismatic surfaces

Applied surface science, 2001-06, Vol.177 (4), p.221-225

2001

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Evaluation of electrochemical performances of ZnFe2O4/γ-Fe2O3 nanoparticles prepared by laser pyrolysis

2017-09

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Molecular-dynamics study of liquid nickel above and below the melting point

The Journal of chemical physics, 2005-12, Vol.123 (24), p.244512-244512

2005

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Evaluation of electrochemical performances of ZnFe2O4/[gamma]-Fe2O3 nanoparticles prepared by laser pyrolysis

New journal of chemistry, 2017-07, Vol.41 (17), p.9236-9243

2017

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Ab initio approaches to designing alloy phase equilibria: Computational metallurgy and scale transitions

Comptes rendus. Physique, 2010, Vol.11 (3-4), p.210-215

2010

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Evaluation of electrochemical performances of ZnFe 2 O 4 /γ-Fe 2 O 3 nanoparticles prepared by laser pyrolysis

New journal of chemistry, 2017, Vol.41 (17), p.9236-9243

2017

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Oxidation of graphite by atomic oxygen: a first-principles approach

Surface science, 2003-07, Vol.537 (1), p.55-63

2003

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Molecular-dynamics study of liquid nickel above and belowthe melting point

The Journal of chemical physics, 2005-12, Vol.123 (24), p.244512-244512-7

2005

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Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au–Si alloy system

Acta materialia, 2010, Vol.58 (2), p.449-456

2010

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Surface distortion as a unifying concept and descriptor in oxygen reduction reaction electrocatalysis

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

Ab initio molecular dynamics simulations of local structure of supercooled Ni

Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase

On the partial enthalpy of mixing of Nb in liquid Al

Liquid Aluminum: atomic diffusion and viscosity from ab initio molecular dynamics

Structural changes on supercooling liquid silicon

Local order of liquid and supercooled zirconium by ab initio molecular dynamics

Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

Bulk and Surface Properties of Liquid Al-Li and Li-Zn Alloys

Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys

Synthesis, crystallographic structure and thermodynamic properties of T2-Al2MgC2

Diffusion of oxygen in uranium dioxide: A first-principles investigation

Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study

Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches

Ab initio study of graphite prismatic surfaces

Evaluation of electrochemical performances of ZnFe2O4/γ-Fe2O3 nanoparticles prepared by laser pyrolysis

Molecular-dynamics study of liquid nickel above and below the melting point

Evaluation of electrochemical performances of ZnFe2O4/[gamma]-Fe2O3 nanoparticles prepared by laser pyrolysis

Ab initio approaches to designing alloy phase equilibria: Computational metallurgy and scale transitions

Evaluation of electrochemical performances of ZnFe 2 O 4 /γ-Fe 2 O 3 nanoparticles prepared by laser pyrolysis

Oxidation of graphite by atomic oxygen: a first-principles approach

Molecular-dynamics study of liquid nickel above and belowthe melting point

Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au–Si alloy system

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