Publications

Selected recent publications are listed below (a full list can be found on Google Scholar):

Exploring mesoscopic mass transport effects on electrocatalytic selectivity
H. H. Heenen, H. S. Pillai, K. Reuter, V. J. Bukas, Nat. Catal. (2024)

Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition
V. Rein, H. Gao, H. H. Heenen, W. Sghaier, A. Manikas, C. Tsakonas, M. Saedi, J.T. Margraf, C. Galiotis, G. Renaud, O.V. Konovalov, I.M.N. Groot, K. Reuter, M. Jankowski, ACS Nano (2024)

wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows
E. Gelžinytė, S. Wengert, T. K. Stenczel, H. H. Heenen, K. Reuter, Gábor Csányi, N. Bernstein, J. Chem. Phys. (2023)

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height
H. Gao, V. Belova, F. La Porta, S. Cingolani, M. Andersen, M. Saedi, O. Konovalov, M. Jankowski, H. H. Heenen, I. Groot, G. Renaud, K. Reuter, Adv. Sci. (2022)

The mechanism for acetate formation in electrochemical CO(2) reduction on Cu: selectivity with potential, pH, and nanostructuring
H. H. Heenen, H. Shin, G. Kastlunger, S. Overa, J. A. Gauther, F. Jiao and K. Chan, Energy Environ. Sci. (2022)

On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials
C. G. Staacke, H. H. Heenen, C. Scheurer, G. Csányi, K. Reuter, and J. T. Margraf, ACS Appl. Energy Mater. (2021)

Catalytic polysulfide conversion and physiochemical confinement for lithium-sulfur batteries
Z. Sun*, S. Vijay*, H. H. Heenen*, A. Y. S. Eng, W. Tu, Y. Zhao, S. W. Koh, P. Gao, Z. W. Seh, K. Chan and H. Li, Adv. Energy Mater. (2020)

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
H. H. Heenen, J. A. Gauthier, H. H. Kristoffersen, T. Ludwig and K. Chan, J. Chem. Phys. (2020)

Multi-ion Conduction in Li₃OCl Glass Electrolytes
H. H. Heenen, J. Voss, C. Scheurer, K. Reuter and A. C. Luntz, J. Phys. Chem. Lett. (2019)

Implications of Occupational Disorder on Ion Mobility in Li₄Ti₅O₁₂ Battery Materials
H. H. Heenen, C. Scheurer and K. Reuter, Nano Lett. (2017)