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Numerical quality control for DFT-based materials databases

npj computational materials, 2022-04, Vol.8 (1), p.1-8, Article 69

2022

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Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj computational materials, 2017-11, Vol.3 (1), p.1-9, Article 46

2017

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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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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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On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

Journal of catalysis, 2013-11, Vol.307 (C), p.275-282

2013

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CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

Catalysis letters, 2015-03, Vol.145 (3), p.794-807

2015

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First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

Journal of catalysis, 2008-10, Vol.259 (1), p.147-160

2008

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

The Journal of chemical physics, 2010-04, Vol.132 (15), p.154104-154104-19

2010

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The Challenge of CO Hydrogenation to Methanol: Fundamental Limitations Imposed by Linear Scaling Relations

Topics in catalysis, 2020-08, Vol.63 (7-8), p.635-648

2020

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Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Angewandte Chemie (International ed.), 2008-06, Vol.47 (25), p.4683-4686

2008

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Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001)

Journal of catalysis, 2014-01, Vol.309 (C), p.397-407

2014

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Limits to scaling relations between adsorption energies?

The Journal of chemical physics, 2022-06, Vol.156 (23), p.231102-231102

2022

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Electronic structure and catalysis on metal surfaces

Annual review of physical chemistry, 2002-01, Vol.53, p.319-348

2002

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CO oxidation on PdO surfaces

The Journal of chemical physics, 2010-08, Vol.133 (8), p.084704-084704-6

2010

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If Virchow and Ehrlich Had Dreamt Together: What the Future Holds for KRAS -Mutant Lung Cancer

International journal of molecular sciences, 2021-03, Vol.22 (6), p.3025

2021

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A molecular view of heterogeneous catalysis

The Journal of chemical physics, 2008-05, Vol.128 (18), p.182503-182503-8

2008

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Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation

Journal of catalysis, 2012-06, Vol.290, p.108-117

2012

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Carbohydrate Structural Determination by NMR Spectroscopy: Modern Methods and Limitations

Chemical reviews, 2000-12, Vol.100 (12), p.4589-4614

2000

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Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

Topics in catalysis, 2010-05, Vol.53 (5-6), p.298-310

2010

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A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys

Surface science, 2005-11, Vol.592 (1), p.104-111

2005

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Methanol Partial Oxidation on Ag(1 1 1) from First Principles

ChemCatChem, 2016-12, Vol.8 (23), p.3621-3625

2016

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Highly Porous Materials with Unique Mechanical Properties from Smart Capillary Suspensions

Advanced materials (Weinheim), 2016-02, Vol.28 (8), p.1689-1696

2016

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Hydrogen-bonded acetic acid dimers: Anharmonic coupling and linear infrared spectra studied with density-functional theory

The Journal of chemical physics, 2005-05, Vol.122 (18), p.184306-184306

Dreyer, Jens

2005

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Apolar Extracts of St. John's Wort Alleviate the Effects of β-Amyloid Toxicity in Early Alzheimer's Disease

International journal of molecular sciences, 2024-01, Vol.25 (2), p.1301

2024

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Physicochemistry shapes bioactivity landscape of pan-ABC transporter modulators: Anchor point for innovative Alzheimer's disease therapeutics

International journal of biological macromolecules, 2022-09, Vol.217, p.775-791

2022

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Numerical quality control for DFT-based materials databases

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

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

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

The Challenge of CO Hydrogenation to Methanol: Fundamental Limitations Imposed by Linear Scaling Relations

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001)

Limits to scaling relations between adsorption energies?

Electronic structure and catalysis on metal surfaces

CO oxidation on PdO surfaces

If Virchow and Ehrlich Had Dreamt Together: What the Future Holds for KRAS -Mutant Lung Cancer

A molecular view of heterogeneous catalysis

Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation

Carbohydrate Structural Determination by NMR Spectroscopy: Modern Methods and Limitations

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys

Methanol Partial Oxidation on Ag(1 1 1) from First Principles

Highly Porous Materials with Unique Mechanical Properties from Smart Capillary Suspensions

Hydrogen-bonded acetic acid dimers: Anharmonic coupling and linear infrared spectra studied with density-functional theory

Apolar Extracts of St. John's Wort Alleviate the Effects of β-Amyloid Toxicity in Early Alzheimer's Disease

Physicochemistry shapes bioactivity landscape of pan-ABC transporter modulators: Anchor point for innovative Alzheimer's disease therapeutics

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