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Theoretical and Computational Chemistry

Working Paper

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Version 1 posted 26 July 2021

716

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Catalysis

Working Paper

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Hao Gao, Valentina Belova, Francesco La Porta, Santiago Cingolani, Mie Andersen, Mehdi Saedi, Oleg Konovalov, Maciej Jankowski, Hendrik Heenen, Irene Groot, Gilles Renaud, Karsten Reuter

Version 1 posted 13 July 2022

170

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Catalysis

Working Paper

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 3 posted 17 January 2023

567

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Catalysis

Working Paper

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Joseph Gauthier, Colin Dickens, Hendrik H. Heenen, Stefan Ringe, Karen Chan

Version 1 posted 01 July 2019

859

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Catalysis

Working Paper

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Hendrik Heenen, Joseph Gauthier, Henrik Høgh Kristoffersen, Thomas Ludwig, Karen Chan

Version 1 posted 13 January 2020

731

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Catalysis

Working Paper

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 1 posted 07 April 2023

355

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Catalysis

Working Paper

Using pH dependence to understand mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

Version 3 posted 03 December 2021

1,638

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1

Citations

Catalysis

Working Paper

First step of the oxygen reduction reaction on Au(111): A computational study of O2 adsorption at the electrified metal/water interface

Alexandra M. Dudzinski, Elias Diesen, Hendrik H. Heenen, Vanessa Jane Bukas, Karsten Reuter

Version 1 posted 09 May 2023

353

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Catalysis

Working Paper

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Hendrik H. Heenen, Haeun Shin, Georg Kastlunger, Sean Overa, Joseph A. Gauthier, Feng Jiao, Karen Chan

Version 4 posted 03 August 2022

2,624

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Theoretical and Computational Chemistry

Working Paper

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

Sara Kelly, Hendrik Heenen, Nitish Govindarajan, Karen Chan, Jens Nørskov

Version 1 posted 07 December 2021

1,021

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14 results in Hendrik Heenen in Authors: Hendrik Heenen

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Using pH dependence to understand mechanisms in electrochemical CO reduction

First step of the oxygen reduction reaction on Au(111): A computational study of O2 adsorption at the electrified metal/water interface

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

14 results in Authors: Hendrik Heenen