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Charge Transport in Molecular Materials: An Assessment of Computational Methods

Chemical reviews, 2017-08, Vol.117 (15), p.10319-10357

2017

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Pure non-local machine-learned density functional theory for electron correlation

Nature communications, 2021-01, Vol.12 (1), p.344-344, Article 344

2021

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Machine learning in chemical reaction space

Nature communications, 2020-10, Vol.11 (1), p.5505-5505, Article 5505

2020

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A Practical Guide to Surface Kinetic Monte Carlo Simulations

Frontiers in chemistry, 2019-04, Vol.7, p.202-202

2019

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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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Active discovery of organic semiconductors

Nature communications, 2021-04, Vol.12 (1), p.2422-2422, Article 2422

2021

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Virtual Screening for High Carrier Mobility in Organic Semiconductors

The journal of physical chemistry letters, 2016-10, Vol.7 (19), p.3973-3977

2016

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Making the Coupled Cluster Correlation Energy Machine-Learnable

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (30), p.6343-6348

2018

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Lewis–Brønsted Acid Pairs in Ga/H-ZSM‑5 To Catalyze Dehydrogenation of Light Alkanes

Journal of the American Chemical Society, 2018-04, Vol.140 (14), p.4849-4859

2018

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Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium

Advanced energy materials, 2019-04, Vol.9 (15), p.n/a

2019

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Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces

Angewandte Chemie (International ed.), 2014-04, Vol.53 (18), p.4721-4724

International ed. in English, 2014

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Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

Catalysis letters, 2016-03, Vol.146 (3), p.541-563

Reuter, Karsten

2016

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Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design

Chemistry of materials, 2019-02, Vol.31 (3), p.969-978

2019

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A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks

Advanced materials (Weinheim), 2017-05, Vol.29 (17), p.n/a

2017

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Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials

Nano letters, 2017-06, Vol.17 (6), p.3884-3888

2017

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Role of Amine Functionality for CO2 Chemisorption on Silica

The journal of physical chemistry. B, 2016-03, Vol.120 (8), p.1988-1995

2016

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Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons

The journal of physical chemistry. B, 2018-01, Vol.122 (2), p.770-779

2018

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Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Progress in surface science, 2016-05, Vol.91 (2), p.72-100

2016

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Energy dissipation at metal surfaces

Advances in physics: X, 2018-01, Vol.3 (1), p.1381574

2018

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CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2623-2629

2022

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Towards density functional approximations from coupled cluster correlation energy densities

The Journal of chemical physics, 2019-06, Vol.150 (24), p.244116-244116

2019

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Strain‐Promoted Reactivity of Alkyne‐Containing Cycloparaphenylenes

Angewandte Chemie International Edition, 2018-12, Vol.57 (50), p.16348-16353

International ed. in English, 2018

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Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors

Accounts of chemical research, 2021-06, Vol.54 (12), p.2741-2749

2021

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Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis

ACS omega, 2019-02, Vol.4 (2), p.3370-3379

2019

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MSi20H20 Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials

ACS nano, 2013-02, Vol.7 (2), p.1763-1768

2013

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Charge Transport in Molecular Materials: An Assessment of Computational Methods

Pure non-local machine-learned density functional theory for electron correlation

Machine learning in chemical reaction space

A Practical Guide to Surface Kinetic Monte Carlo Simulations

Beyond Scaling Relations for the Description of Catalytic Materials

Active discovery of organic semiconductors

Virtual Screening for High Carrier Mobility in Organic Semiconductors

Making the Coupled Cluster Correlation Energy Machine-Learnable

Lewis–Brønsted Acid Pairs in Ga/H-ZSM‑5 To Catalyze Dehydrogenation of Light Alkanes

Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium

Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design

A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials

Role of Amine Functionality for CO2 Chemisorption on Silica

Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Energy dissipation at metal surfaces

CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity

Towards density functional approximations from coupled cluster correlation energy densities

Strain‐Promoted Reactivity of Alkyne‐Containing Cycloparaphenylenes

Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors

Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis

MSi20H20 Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials

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