Publications

ZORA Publication List

Publications

• Journal Article

  • 2025

    • Vogt, J.-R., Schulz, M., Souza Mattos, R., Barbatti, M., PERSICO, M., Granucci, G., Hutter, J., & Hehn, A. (2025). A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems Journal of Chemical Theory and Computation, 21, 10474–10488. https://doi.org/10.1021/acs.jctc.5c01082
    • Ernst, M., Hutter, J., & Battaglia, S. (2025). Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure Journal of Physical Chemistry Letters, 16, 7398–7405. https://doi.org/10.1021/acs.jpclett.5c01216
    • Li, M., Lan, J., Wilkins, D. M., Rybkin, V. V., Mauri-Iannuzzi, M., & Hutter, J. (2025). Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential Communications in Computational Chemistry, 7, 88–96. https://doi.org/10.4208/cicc.2025.88.01
    • Mendoz Diaz, O., Tell, A., Hangartner, S., Hutter, J., Stalder, U., Friedl, H., Buser, A. M., Kern, S., Bigler, L., Bleiner, D., & Heeb, N. V. (2025). Determination of chlorinated paraffins and olefins in plastic consumer products of the Swiss market Chemosphere, 374, 144239. https://doi.org/10.1016/j.chemosphere.2025.144239
    • Hutter, J., Mendo Diaz, O., Knobloch, M., Zennegg, M., Vogel, J. C., Durisch, E., Stalder, U., Bigler, L., Kern, S., Buser, A. M., & Heeb, N. V. (2025). Temporal trends and spatial variations of chlorinated paraffins and olefins in sewage sludge from eight Swiss wastewater treatment plants from 1993 to 2020 Chemosphere, 372, 144071. https://doi.org/10.1016/j.chemosphere.2025.144071
    • Bunzen, H., Sertcan Gökmen, B., Kalytta‐Mewes, A., Grzywa, M., Wojciechowski, J., Hutter, J., Hehn, A., & Volkmer, D. (2025). Experimental and Theoretical Insights on Gas Trapping of Noble Gases in MFU‐4‐Type Metal–Organic Frameworks Chemistry, 31, e202403574. https://doi.org/10.1002/chem.202403574
    • Andersson, L., Sprik, M., Hutter, J., & Zhang, C. (2025). Electronic Response and Charge Inversion at Polarized Gold Electrode Angewandte Chemie Internationale Edition, 64, e202413614. https://doi.org/10.1002/anie.202413614

  • 2024

    • Battaglia, S., Rossmannek, M., Rybkin, V. V., Tavernelli, I., & Hutter, J. (2024). A general framework for active space embedding methods with applications in quantum computing Npj Computational Materials, 10, 297. https://doi.org/10.1038/s41524-024-01477-2
    • Sertcan Gökmen, B., Hutter, J., & Hehn, A.-S. (2024). Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory Journal of Chemical Theory and Computation, 20, 8494–8504. https://doi.org/10.1021/acs.jctc.4c00614
    • Mendo Diaz, O., Patiny, L., Tell, A., Hutter, J., Knobloch, M., Stalder, U., Kern, S., Bigler, L., Heeb, N., & Bleiner, D. (2024). A Quasi Real-Time Evaluation of High-Resolution Mass Spectra of Complex Chlorinated Paraffin Mixtures and Their Transformation Products Analytical Chemistry, 96, 12378–12386. https://doi.org/10.1021/acs.analchem.4c01723
    • Bussy, A., & Hutter, J. (2024). Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets Journal of Chemical Physics, 160, 064116. https://doi.org/10.1063/5.0189659
    • Knobloch, M. C., Hutter, J., Diaz, O. M., Zennegg, M., Vogel, J. C., Durisch, E., Stalder, U., Bigler, L., Kern, S., Bleiner, D., & Heeb, N. V. (2024). Evolution of chlorinated paraffin and olefin fingerprints in sewage sludge from 1993 to 2020 of a Swiss municipal wastewater treatment plant Chemosphere, 349, 140825. https://doi.org/10.1016/j.chemosphere.2023.140825
    • Stein, F., & Hutter, J. (2024). Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene Journal of Chemical Physics, 160, 024120. https://doi.org/10.1063/5.0180704

  • 2023

    • Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., & Cheng, B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations Nature Communications, 14, 6131. https://doi.org/10.1038/s41467-023-41865-8
    • Bussy, A., Schütt, O., & Hutter, J. (2023). Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation Journal of Chemical Physics, 158, 164109. https://doi.org/10.1063/5.0144493
    • Satoh, H., Hafner, J., Hutter, J., & Fenner, K. (2023). Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater Chimia, 77, 48. https://doi.org/10.2533/chimia.2023.48
    • Belleflamme, F., Hehn, A.-S., Iannuzzi, M., & Hutter, J. (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory Journal of Chemical Physics, 158, 054111. https://doi.org/10.1063/5.0122671
    • Belleflamme, F., & Hutter, J. (2023). Radicals in aqueous solution: assessment of density-corrected SCAN functional Physical Chemistry Chemical Physics (PCCP), 25, 20817–20836. https://doi.org/10.1039/d3cp02517a

  • 2022

    • Hehn, A.-S., Sertcan, B., Belleflamme, F., Chulkov, S. K., Watkins, M. B., & Hutter, J. (2022). Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods Journal of Chemical Theory and Computation, 18, 4186–4202. https://doi.org/10.1021/acs.jctc.2c00144
    • Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T. D., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms Parallel Computing, 111, 102920. https://doi.org/10.1016/j.parco.2022.102920
    • Stein, F., & Hutter, J. (2022). Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration Journal of Chemical Physics, 156, 074107. https://doi.org/10.1063/5.0082327

  • 2021

    • Bussy, A., & Hutter, J. (2021). First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states Journal of Chemical Physics, 155, 034108. https://doi.org/10.1063/5.0058124
    • Bussy, A., & Hutter, J. (2021). Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems Physical Chemistry Chemical Physics (PCCP), 23, 4736–4746. https://doi.org/10.1039/d0cp06164f

  • 2020

    • Stein, F., Hutter, J., & Rybkin, V. V. (2020). Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation Molecules, 25, 5174. https://doi.org/10.3390/molecules25215174
    • Zhang, C., Sayer, T., Hutter, J., & Sprik, M. (2020). Modelling electrochemical systems with finite field molecular dynamics JPhys Energy, 2, 032005. https://doi.org/10.1088/2515-7655/ab9d8c
    • Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Bani-Hashemian, M. H., Weber, V., Borštnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Journal of Chemical Physics, 152, 194103. https://doi.org/10.1063/5.0007045
    • Duignan, T. T., Schenter, G. K., Fulton, J. L., Huthwelker, T., Balasubramanian, M., Galib, M., Baer, M. D., Wilhelm, J., Hutter, J., Del Ben, M., Zhao, X. S., & Mundy, C. J. (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder. Physical Chemistry Chemical Physics (PCCP), 22, 10641–10652. https://doi.org/10.1039/c9cp06161d

  • 2019

    • Zhang, C., Hutter, J., & Sprik, M. (2019). Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces Journal of Physical Chemistry Letters, 10, 3871–3876. https://doi.org/10.1021/acs.jpclett.9b01355
    • Wick-Joliat, R., Musso, T., Prabhakar, R. R., Löckinger, J., Siol, S., Cui, W., Sévery, L., Moehl, T., Suh, J., Hutter, J., Iannuzzi, M., & Tilley, S. D. (2019). Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices Energy & Environmental Science, 12, 1901–1909. https://doi.org/10.1039/c9ee00748b

• Book Section

  • 2024

    • Satoh, H., Steiner, V.-M., & Hutter, J. (2024). “Quantum-Chemoinformatics” for Design and Discovery of New Molecules and Reactions In H. Satoh, K. Funatsu, & H. Yamamoto (Eds.), Drug Development Supported by Informatics (pp. 225–245). https://doi.org/10.1007/978-981-97-4828-0_13
    • Hutter, J., Iannuzzi, M., & Kühne, T. D. (2024). Ab Initio Molecular Dynamics: A Guide to Applications In M. Yáñez & R. J. Boyed (Eds.), Comprehensive Computational Chemistry (No. 3; pp. 493–517). Copyright © 2023 Elsevier. https://doi.org/10.1016/b978-0-12-821978-2.00096-9