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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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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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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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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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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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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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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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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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Interpretable Data‐Driven Descriptors for Establishing the Structure‐Activity Relationship of Metal–Organic Frameworks Toward Oxygen Evolution Reaction

Angewandte Chemie International Edition, 2024-09, Vol.63 (36), p.e202409449-n/a

International ed. in English, 2024

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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 Edition, 2022-07, Vol.61 (28), p.e202202561

2022

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

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

2021

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Beyond Scaling Relations for the Description of Catalytic Materials

Big data of materials science: critical role of the descriptor

Ni Single Atom Catalysts for CO2 Activation

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

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

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

Learning physical descriptors for materials science by compressed sensing

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

Shared metadata for data-centric materials science

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

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

Interpretable Data‐Driven Descriptors for Establishing the Structure‐Activity Relationship of Metal–Organic Frameworks Toward Oxygen Evolution Reaction

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

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

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

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

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