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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of catalysis, 2015-08, Vol.328 (C), p.36-42

2015

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Network analysis of synthesizable materials discovery

Nature communications, 2019-05, Vol.10 (1), p.2018-2018, Article 2018

2019

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Autonomous intelligent agents for accelerated materials discovery

Chemical science (Cambridge), 2020-07, Vol.11 (32), p.8517-8532

2020

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Agents for sequential learning using multiple-fidelity data

Scientific reports, 2022-03, Vol.12 (1), p.4694-4694, Article 4694

2022

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Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

Journal of physical chemistry. C, 2015-08, Vol.119 (31), p.17596-17601

2015

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Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

Journal of physical chemistry. C, 2015-08

2015

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The role of transition metal interfaces on the electronic transport in lithium–air batteries

Catalysis today, 2011-05, Vol.165 (1), p.2-9

2011

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Formation energies of group I and II metal oxides using random phase approximation

Physical review. B, Condensed matter and materials physics, 2013-02, Vol.87 (7), Article 075207

2013

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Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde

Journal of catalysis, 2012-07, Vol.291 (C), p.133-137

2012

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First principles investigation of zinc-anode dissolution in zinc-air batteries

Physical chemistry chemical physics : PCCP, 2013-05, Vol.15 (17), p.6416-6421

2013

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BEEP: A Python library for Battery Evaluation and Early Prediction

SoftwareX, 2020-01, Vol.11, p.100506, Article 100506

2020

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CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Angewandte Chemie (International ed.), 2012-01, Vol.51 (1), p.272-274

International ed. in English, 2012

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Generation of Nanopores during Desorption of NH3 from Mg(NH3)6Cl2

Journal of the American Chemical Society, 2006-01, Vol.128 (1), p.16-17

2006

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The Computational Materials Repository

Computing in science & engineering, 2012-11, Vol.14 (6), p.51-57

2012

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IEEE_Xplore

Materials cartography: A forward-looking perspective on materials representation and devising better maps

APL machine learning, 2023-06, Vol.1 (2), p.020901-020901-11

2023

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The Materials Research Platform: Defining the Requirements from User Stories

Matter, 2019-12, Vol.1 (6), p.1433-1438

2019

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Ammonia dynamics in magnesium ammine from DFT and neutron scattering

Energy & environmental science, 2010-01, Vol.3 (4), p.448-456

2010

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CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Angewandte Chemie, 2012-01, Vol.124 (1), p.278-280

2012

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Role of Li 2 O 2 @Li 2 CO 3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

Journal of physical chemistry. C, 2015-08, Vol.119 (32), p.18066-18073

2015

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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of catalysis, 2015-08, Vol.328 (C)

2015

Link zum Volltext

Verfügbarkeit prüfen

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of catalysis, 2015-08, Vol.328 (C)

2015

Link zum Volltext

Verfügbarkeit prüfen

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

Energy & environmental science, 2010, Vol.3 (4), p.448

2010

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The role of transition metal interfaces on the electronic transport in lithium―air batteries: Theoretical Catalysis for Energy Production and Utilization: from First Principles Theory to Microkinetics

Catalysis today, 2011, Vol.165 (1), p.2-9

2011

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CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Angewandte Chemie, 2012-01, Vol.124 (1), p.278-280

2012

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Generation of Nanopores during Desorption of NH 3 from Mg(NH 3 ) 6 Cl 2

Journal of the American Chemical Society, 2006-01, Vol.128 (1), p.16-17

2006

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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Network analysis of synthesizable materials discovery

Autonomous intelligent agents for accelerated materials discovery

Agents for sequential learning using multiple-fidelity data

Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

The role of transition metal interfaces on the electronic transport in lithium–air batteries

Formation energies of group I and II metal oxides using random phase approximation

Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde

First principles investigation of zinc-anode dissolution in zinc-air batteries

BEEP: A Python library for Battery Evaluation and Early Prediction

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Generation of Nanopores during Desorption of NH3 from Mg(NH3)6Cl2

The Computational Materials Repository

Materials cartography: A forward-looking perspective on materials representation and devising better maps

The Materials Research Platform: Defining the Requirements from User Stories

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Role of Li 2 O 2 @Li 2 CO 3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

The role of transition metal interfaces on the electronic transport in lithium―air batteries: Theoretical Catalysis for Energy Production and Utilization: from First Principles Theory to Microkinetics

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Generation of Nanopores during Desorption of NH 3 from Mg(NH 3 ) 6 Cl 2

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