Publications

Riccius, F., N. Bergmann, H. Heenen and K. Reuter: Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111). Advanced Science 12 (48), e13878 (2025).

Müller, N.S., A.P. Fellows, B. John, A.E. Naclerio, C. Carbogno, K. Gharagozloo-Hubmann, D. Balaz, R.A. Kowalski, H. Heenen, C. Scheurer, K. Reuter, J.D. Caldwell, M. Wolf, P.R. Kidambi, M. Thämer and A. Paarmann: Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy. Advanced Materials, in press.

Batatia, I., P. Benner, Y. Chiang, A.M. Elena, D.P. Kovács, J. Riebesell, X.R. Advincula, M. Asta, M. Avaylon, W.J. Baldwin, F. Berger, N. Bernstein, A. Bhowmik, F. Bigi, S.M. Blau, V. Carare, M. Ceriotti, S. Chong, J.P. Darby, S. De, F.D. Pia, V.L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, F. Falcioni, A.C. Ferrari, J.L.A. Gardner, M.J. Gawkowski, A. Genreith-Schriever, J. George, R.E.A. Goodall, J. Grandel, C.P. Grey, P. Grigorev, S. Han, W. Handley, H. Heenen, K. Hermansson, C.H. Ho, S. Hofmann, C. Holm, J. Jaafar, K. Jakob, H. Jung, V. Kapil, A.D. Kaplan, N. Karimitari, J.R. Kermode, P. Kourtis, N. Kroupa, J. Kullgren, M.C. Kuner, D. Kuryla, G. Liepuoniute, C. Lin, J.T. Margraf, I.-B. Magd˘au, A. Michaelides, J.H. Moore, A.A. Naik, S.P. Niblett, S.W. Norwood, N. O’Neill, C. Ortner, K.A. Persson, K. Reuter, A.S. Rosen, L.A.M. Rosset, L.L. Schaaf, C. Schran, B.X. Shi, E. Sivonxay, T.K. Stenczel, C. Sutton, V. Svahn, T.D. Swinburne, J. Tilly, C. van der Oord, S. Vargas, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W.C. Witt, T. Wolf, F. Zills and G. Csányi: A foundation model for atomistic materials chemistry. The Journal of Chemical Physics 163 (18), 184110 (2025).

Heenen, H. and K. Reuter: On Boltzmann averaging in ab initio thermodynamics. The Journal of Chemical Physics 163 (11), 114107 (2025).

Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Author Correction: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis 8, 853–854 (2025).

Pillai, H.S., H. Heenen, K. Reuter and V.J. Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025).

Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis 7 (7), 847–854 (2024).

Rein, V., H. Gao, H. Heenen, W. Sghaier, A.C. Manikas, C. Tsakonas, M. Saedi, J. Margraf, C. Galiotis, G. Renaud, O.V. Konovalov, I.M.N. Groot, K. Reuter and M. Jankowski: Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS Nano 18 (19), 12503–12511 (2024).

Vijay, S., H. Heenen, A.R. Singh, K. Chan and J. Voss: Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Journal of Computational Chemistry 45 (9), 546–551 (2024).

Gelžinytė, E., S. Wengert, T.K. Stenczel, H. Heenen, K. Reuter, G. Csányi and N. Bernstein: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023).