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Big data of materials science: critical role of the descriptor

Physical review letters, 2015-03, Vol.114 (10), p.105503-105503, Article 105503

2015

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Beyond Scaling Relations for the Description of Catalytic Materials

ACS catalysis, 2019-04, Vol.9 (4), p.2752-2759

2019

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Ni Single Atom Catalysts for CO2 Activation

Journal of the American Chemical Society, 2019-02, Vol.141 (6), p.2451-2461

2019

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Coherent vibrational dynamics reveals lattice anharmonicity in organic-inorganic halide perovskite nanocrystals

Nature communications, 2021-05, Vol.12 (1), p.2629-2629, Article 2629

2021

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Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Nature communications, 2021-03, Vol.12 (1), p.1833-1833, Article 1833

2021

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Learning physical descriptors for materials science by compressed sensing

New journal of physics, 2017-02, Vol.19 (2), p.23017

2017

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Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Nature communications, 2022-01, Vol.13 (1), p.419-419, Article 419

2022

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First-principles supercell calculations of small polarons with proper account for long-range polarization effects

New journal of physics, 2018-03, Vol.20 (3), p.33023

2018

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First-Principles Atomistic Thermodynamics and Configurational Entropy

Frontiers in chemistry, 2020-12, Vol.8, p.757-757

2020

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Concentration of vacancies at metal-oxide surfaces: case study of MgO(100)

Physical review letters, 2013-07, Vol.111 (4), p.045502-045502, Article 045502

2013

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Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

New journal of physics, 2019-01, Vol.21 (1), p.13025

2019

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Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

New journal of physics, 2014-12, Vol.16 (12), p.123016-34

2014

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Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces

Physical review letters, 2008-06, Vol.100 (25), p.256101-256101, Article 256101

2008

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DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: CC Activation via the Ethylene Dioxide Intermediate

Journal of physical chemistry. C, 2019-05, Vol.123 (20), p.12706-12715

2019

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Ruddlesden–Popper Oxides LaSrM11−xM2xO4±δ (M1, M2—Fe, Co, Ni) Synthesized by the Spray-Pyrolysis Method as Promising Electrocatalysts for Oxygen Evolution Reaction

Energies (Basel), 2022-11, Vol.15 (21), p.8315

2022

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Discovery of Quantitative Electronic Structure‐OER Activity Relationship in Metal‐Organic Framework Electrocatalysts Using an Integrated Theoretical‐Experimental Approach

Advanced functional materials, 2021-08, Vol.31 (33), p.n/a

2021

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Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Computer physics communications, 2015-07, Vol.192, p.60-69

2015

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Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

Physical review letters, 2013-09, Vol.111 (13), p.135501-135501

2013

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Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations

Journal of physical chemistry. C, 2016-12, Vol.120 (47), p.26934-26944

2016

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Adatom Bonding Sites in a Nickel-Fe 3 O 4 (001) Single-Atom Model Catalyst and O 2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free-Electron Laser Light

Angewandte Chemie (International ed.), 2022-07, Vol.61 (28), p.e202202561

2022

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Physical and chemical properties, elemental and material snow composition in Rostov-on-Don

E3S Web of Conferences, 2021-01, Vol.265, p.2003

2021

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Electronic Properties of Zn2V(1-x)NbxN3 Alloys to Model Novel Materials for Light-Emitting Diodes

The journal of physical chemistry letters, 2023-10, Vol.14 (40), p.9118-9125

2023

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Adatom Bonding Sites in a Nickel‐Fe3O4(001) Single‐Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free‐Electron Laser Light

Angewandte Chemie (International ed.), 2022-07, Vol.61 (28), p.n/a

International ed. in English, 2022

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Data analytics accelerates the experimental discovery of Cu1−xAgxGaTe2 based thermoelectric chalcogenides with high figure of merit

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-09, Vol.11 (35), p.18651-18659

2023

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Big data of materials science: critical role of the descriptor

Beyond Scaling Relations for the Description of Catalytic Materials

Ni Single Atom Catalysts for CO2 Activation

Coherent vibrational dynamics reveals lattice anharmonicity in organic-inorganic halide perovskite nanocrystals

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Learning physical descriptors for materials science by compressed sensing

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

First-Principles Atomistic Thermodynamics and Configurational Entropy

Concentration of vacancies at metal-oxide surfaces: case study of MgO(100)

Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces

DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: CC Activation via the Ethylene Dioxide Intermediate

Ruddlesden–Popper Oxides LaSrM11−xM2xO4±δ (M1, M2—Fe, Co, Ni) Synthesized by the Spray-Pyrolysis Method as Promising Electrocatalysts for Oxygen Evolution Reaction

Discovery of Quantitative Electronic Structure‐OER Activity Relationship in Metal‐Organic Framework Electrocatalysts Using an Integrated Theoretical‐Experimental Approach

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Shared metadata for data-centric materials science

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations

Adatom Bonding Sites in a Nickel-Fe 3 O 4 (001) Single-Atom Model Catalyst and O 2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free-Electron Laser Light

Physical and chemical properties, elemental and material snow composition in Rostov-on-Don

Electronic Properties of Zn2V(1-x)NbxN3 Alloys to Model Novel Materials for Light-Emitting Diodes

Adatom Bonding Sites in a Nickel‐Fe3O4(001) Single‐Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free‐Electron Laser Light

Data analytics accelerates the experimental discovery of Cu1−xAgxGaTe2 based thermoelectric chalcogenides with high figure of merit

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