Publications

Bhasker Ranganath, S., Balzaretti, F., & Voss, J. (2026). Optimizing Prediction of Chemical Bonds in Interfacial Dynamics through Local Uncertainty Estimates with Neural Network Ensembles. J. Chem. Inf. Model., 66, 1394-1405. https://doi.org/10.1021/acs.jcim.5c02083

Yu, N.-K., Voss, J., & Medford, A. (2026). Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces. J. Chem. Theory Comput., 22, 7882-7896. https://doi.org/10.1021/acs.jctc.6c00537

Xin, H., Kitchin, J., López, N., Schweitzer, N., Abolhasani, M., Artrith, N., Árnadóttir, L., Choudhary, K., Ding, R., Frenkel, A., Gauthier, J., Goldsmith, B., Barati Farimani, A., Grabow, L., Kalhara Gunasooriya, K. ., Hu, G., Josephson, T., Kulik, H., Kumar, R., Laino, T., Li, H., Li, X.-Y., Li, W.-L., Linic, S., Liu, C., Liu, C., Liu, F., Liu, M., Ma, P., Medford, A., Mukhopadhyay, S., Ou, P., Paolucci, C., Peng, J., Phillips, C., Porosoff, M., Qi, L., Sun, S., Szilvási, T., Voss, J., Wang, X., Winther, K., Wu, Q., Zhang, D., & Zhang, Z. (2026). Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklist. Chem Catalysis. https://doi.org/10.1016/j.checat.2026.101755

Mahajan, R., Aleman, A., Crago, C., Bhasker Ranganath, S., Kreider, M., Zamora Zeledon, J., Schröder, J., Kamat, G., Hubert, M., Nielander, A., Jaramillo, T., Burke Stevens, M., Voss, J., & Winther, K. (2025). A research database for experimental electrocatalysis: Advancing data sharing and reusability. J. Chem. Phys., 163, 124704. https://doi.org/10.1063/5.0280821

Balzaretti, F., & Voss, J. (2024). Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block. J. Chem. Theory Comput., 20, 7272–7286. https://doi.org/10.1021/acs.jctc.4c00345

Voss, J. (2024). Machine learning for accuracy in density functional approximations. J. Comput. Chem., 45, 1829-1845. https://doi.org/10.1002/jcc.27366

Deo, S., Kreider, M., Kamat, G., Hubert, M., Zamora Zeledón, J., Wei, L., Matthews, J., Keyes, N., Singh, I., Jaramillo, T., Abild-Pedersen, F., Burke Stevens, M., Winther, K., & Voss, J. (2024). Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance. ChemPhysChem. https://doi.org/10.1002/cphc.202400010

Demir, S., Tekin, A., Chan, Y.-T., Scheurer, C., Reuter, K., Luntz, A., & Voss, J. (2024). Factors Affecting the Electron Conductivity in Single Crystal Li₇La₃Zr₂O₁₂ and Li₇P₃S₁₁. ACS Appl. Energy Mater., 7, 2392–2404. https://doi.org/10.1021/acsaem.3c03092

Vijay, S., Heenen, H., Singh, A., Chan, K., & Voss, J. (2023). Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. J. Comput. Chem., 45, 546. https://doi.org/10.1002/jcc.27263

Ogasawara, H., Wang, H., Gladh, J., Gallo, A., Page, R., Voss, J., Luntz, A., Diesen, E., Abild-Pedersen, F., Nilsson, A., Soldemo, M., Zajac, M., Attar, A., Chen, M., Cho, S. W., Katoch, A., Kim, K.-J., Kim, K. H., Kim, M., Kwon, S., Park, S. H., Ribeiro, H., Sainio, S., Wang, H.-Y., Yang, C., & Heinz, T. (2023). X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper. Phys. Rev. Materials, 7, 024005. https://doi.org/10.1103/PhysRevMaterials.7.024005

Schreck, S., Diesen, E., Dell’Angela, M., Liu, C., Weston, M., Capotondi, F., Ogasawara, H., LaRue, J., Costantini, R., Beye, M., Miedema, P., Stenlid, J., Gladh, J., Liu, B., Wang, H.-Y., Perakis, F., Cavalca, F., Koroidov, S., Amann, P., Pedersoli, E., Naumenko, D., Nikolov, I., Raimondi, L., Abild-Pedersen, F., Heinz, T., Voss, J., Luntz, A., & Nilsson, A. (2022). Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Phys. Rev. Lett., 129, 276001. https://doi.org/10.1103/PhysRevLett.129.276001

Trepte, K., & Voss, J. (2022). Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. J. Comput. Chem., 43, 1104. https://doi.org/10.1002/jcc.26872

Voss, J. (2022). Hubbard-corrected oxide formation enthalpies without adjustable parameters. J. Phys. Commun., 6, 035009. https://doi.org/10.1088/2399-6528/ac6069

Rodrigues, G., Diesen, E., Voss, J., Norman, P., & Pettersson, L. (2022). Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. Struct. Dyn., 9, 014101. https://doi.org/10.1063/4.0000135

LaRue, J., Liu, B., Rodrigues, G., Liu, C., Garrido Torres, J. A., Schreck, S., Diesen, E., Weston, M., Ogasawara, H., Perakis, F., Dell’Angela, M., Capotondi, F., Ball, D., Carnahan, C., Zeri, G., Giannessi, L., Pedersoli, E., Naumenko, D., Amann, P., Nikolov, I., Raimondi, L., Spezzani, C., Beye, M., Voss, J., Wang, H.-Y., Cavalca, F., Gladh, J., Koroidov, S., Abild-Pedersen, F., Kolb, M., Miedema, P., Costantini, R., Heinz, T., Luntz, A., Pettersson, L., & Nilsson, A. (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., 157, 164705. https://doi.org/10.1063/5.0114399

Wei, F., Smeets, E., Voss, J., Kroes, G.-J., Lin, S., & Guo, H. (2021). Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface. Chin. J. Chem. Phys., 34, 883. https://doi.org/10.1063/1674-0068/cjcp2110207

Brown, K., Maimaiti, Y., Trepte, K., Bligaard, T., & Voss, J. (2021). MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. J. Comput. Chem., 42, 2004. https://doi.org/10.1002/jcc.26732

Diesen, E., Wang, H.-Y., Schreck, S., Weston, M., Ogasawara, H., LaRue, J., Perakis, F., Dell’Angela, M., Capotondi, F., Giannessi, L., Pedersoli, E., Naumenko, D., Nikolov, I., Raimondi, L., Spezzani, C., Beye, M., Cavalca, F., Liu, B., Gladh, J., Koroidov, S., Miedema, P., Costantini, R., Heinz, T., Abild-Pedersen, F., Voss, J., Luntz, A., & Nilsson, A. (2021). Ultrafast Adsorbate Excitation Probed with Subpicosecond-Resolution X-Ray Absorption Spectroscopy. Phys. Rev. Lett., 127, 016802. https://doi.org/10.1103/PhysRevLett.127.016802

Diesen, E., Rodrigues, G., Luntz, A., Abild-Pedersen, F., Pettersson, L., & Voss, J. (2020). Accuracy of XAS theory for unraveling structural changes of adsorbates: CO on Ni(100). AIP Advances, 10, 115014. https://doi.org/10.1063/5.0028002

Gerrits, N., Geweke, J., Smeets, E., Voss, J., Wodtke, A., & Kroes, G.-J. (2020). Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111). J. Phys. Chem. C, 124, 15944. https://doi.org/10.1021/acs.jpcc.0c03756