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The Journal of Chemical Physics|September 15, 2025
On Boltzmann averaging in ab initio thermodynamicsHendrik H Heenen, Karsten ReuterNano Letters|May 18, 2017
Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery MaterialsHendrik H Heenen, Christoph Scheurer, Karsten ReuterChemical Science|January 21, 2022
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?Nitish Govindarajan, Georg Kastlunger, Hendrik H Heenen, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|October 27, 2025
Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111)Felix Riccius, Nicolas Bergmann, Hendrik H Heenen, et al.Journal of Computational Chemistry|November 27, 2023
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic modelsSudarshan Vijay, Hendrik H Heenen, Aayush R Singh, et al.The Journal of Physical Chemistry Letters|April 18, 2019
Multi-ion Conduction in Li3OCl Glass ElectrolytesHendrik H Heenen, Johannes Voss, Christoph Scheurer, et al.The Journal of Chemical Physics|April 17, 2020
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approachesHendrik H Heenen, Joseph A Gauthier, Henrik H Kristoffersen, et al.Journal of Chemical Theory and Computation|November 6, 2019
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction EnergeticsJoseph A Gauthier, Colin F Dickens, Hendrik H Heenen, et al.The Journal of Chemical Physics|December 21, 2023
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflowsElena Gelžinytė, Simon Wengert, Tamás K Stenczel, et al.The Journal of Chemical Physics|August 22, 2023
Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactionsSihang Liu, Sudarshan Vijay, Mianle Xu, et al.Pageof 2