Publications | Center for Interface Science and Catalysis

Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance. ChemPhysChem, Shyam Deo, Melissa Kreider, Gaurav Kamat, McKenzie Hubert, José A. Zamora Zeledón, Lingze Wei, Jesse Matthews, Nathaniel Keyes, Ishaan Singh, Thomas Jaramillo, Frank Abild-Pedersen, Michaela Burke Stevens, Kirsten Winther, Johannes Voss. (2024)

Factors affecting the electron conductivity in single crystal Li7La3Zr2O12 and Li7P3S11. ACS Appl. Energy Mater., Samet Demir, Adem Tekin, Yu-Te Chan, Christoph Scheurer, Karsten Reuter, Alan Luntz, Johannes Voss. (2024)

Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Journal of Computational Chemistry, Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss. (2023)

X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper. Phys. Rev. Materials, Hirohito Ogasawara, Han Wang, Jörgen Gladh, Alessandro Gallo, Ralph Page, Johannes Voss, Alan Luntz, Elias Diesen, Frank Abild-Pedersen, Anders Nilsson, Markus Soldemo, Marc Zajac, Andrew Attar, Michelle E. Chen, Sang Wan Cho, Abhishek Katoch, Ki-Jeong Kim, Kyung Hwan Kim, Minseok Kim, Soonnam Kwon, Sang Han Park, Henrique Ribeiro, Sami Sainio, Hsin-Yi Wang, Cheolhee Yang, Tony Heinz. (2023)

Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Phys. Rev. Lett., Simon Schreck, Elias Diesen, Martina Dell'Angela, Chang Liu, Matthew Weston, Flavio Capotondi, Hirohito Ogasawara, Jerry LaRue, Roberto Costantini, Martin Beye, Pieter S. Miedema, Joakim Halldin Stenlid, Jörgen Gladh, Boyang Liu, Hsin-Yi Wang, Fivos Perakis, Filippo Cavalca, Sergey Koroidov, Peter Amann, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Frank Abild-Pedersen, Tony F. Heinz, Johannes Voss, Alan C. Luntz, Anders Nilsson. (2022)

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast X-ray spectroscopy. J. Chem. Phys., J. LaRue, B. Liu, G.L.S. Rodriguez, C. Liu, J. A. Garrido Torres, S. Schreck, E. Diesen, M. Weston, H. Ogasawara, F. Perakis, M. Dell'Angela, F. Capotondi, D. Ball, C. Carnahan, G. Zeri, L. Giannessi, E. Pedersoli, D. Naumenko, P. Amann, I. Nikolov, L. Raimondi, C. Spezzani, M. Beye, J. Voss, H.-Y. Wang, F. Cavalca, J. Gladh, S. Koroidov, F. Abild-Pedersen, M. Kolb, P. S. Miedema, R. Costantini, T. Heinz, A. Luntz, L.G.M. Pettersson, A. Nilsson. (2022)

Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. J. Comput. Chem., Kai Trepte, Johannes Voss. (2022)

Hubbard-corrected oxide formation enthalpies without adjustable parameters. J. Phys. Commun., Johannes Voss. (2022)

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. Structural Dynamics, Gabriel L. S. Rodrigues, Elias Diesen, Johannes Voss, Patrick Norman, Lars G. M. Pettersson. (2022)

Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface. Chinese Journal of Chemical Physics, Fenfei Wei, Egidius WF Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo. (2021)

MCML: combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. Journal of Computational Chemistry, Kris Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss. (2021)

Ultrafast Adsorbate Excitation Probed with Subpicosecond-Resolution X-Ray Absorption Spectroscopy. Physical Review Letters, Elias Diesen, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry LaRue, Fivos Perakis, Martina Dell’Angela, Flavio Capotondi, Luca Giannessi, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Carlo Spezzani, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Piter S. Miedema, Roberto Costantini, Tony F. Heinz, Frank Abild-Pedersen, Johannes Voss, Alan C. Luntz, Anders Nilsson. (2021)

Accuracy of XAS theory for unravelling structural changes of adsorbates: CO on Ni(100). AIP Advances , Elias Diesen, Gabriel L. S. Rodrigues, Alan Luntz, Frank Abild-Pedersen, Lars G. M. Pettersson, Johannes Voss. (2020)

Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111). The Journal of Physical Chemistry C, Nick Gerrits, Jan Geweke, Egidius W.F. Smeets, Johannes Voss, Alec M. Wodtke, Geert-Jan Kroes. (2020)

Mechanisms of two-electron and four-electron electrochemical oxygen reduction reactions at nitrogen-doped reduced graphene oxide. ACS Catalysis, HW Kim, VJ Bukas, H Park, S Park, KM Diederichsen, J Lim, YH Cho, J Kim, W Kim, TH Han, J Voss, AC Luntz, BD McCloskey. (2020)

Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset. Physical Review B, Shaama Mallikarjun Sharada, Rasmus K. B. Karlsson, Yasheng Maimaiti, Johannes Voss, Thomas Bligaard. (2019)

High-throughput screening of solid-state Li-ion conductors using lattice-dynamics descriptors. iScience, Sokseiha Muy, Johannes Voss, Roman Schlem, Raimund Koerver, Stefan J. Sedlmaier, Filippo Maglia, Peter Lamp, Wolgang G. Zeier, Yang Shao-Horn. (2019)

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111). Journal of Physical Chemistry A, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes. (2019)

Multi-ion Conduction in Li3OCl Glass Electrolytes. Journal of Physical Chemistry Letters, Hendrik H. Heenen, Johannes Voss, Christoph Scheurer, Karsten Reuter, Alan C. Luntz. (2019)

Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst. ACS Catalysis, Vanessa Bukas, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCloskey, Alan Luntz. (2018)