Publications
Here is a selection of peer-reviewed publications from KCSC's researchers.
2026
MOFBuilder: automated end-to-end modeling of MOF dynamics for high-throughput screening
Li, C., Ahlquist, M. S. G.
npj Computational Materials, Volume 12, 2026
Large-Scale Modeling Revealing the Ability of Covalent Organic Frameworks to Function High Loading of Catalytic Centers
Li, C., Li, X., Norman, P., Ahlquist, M. S. G.
The Journal of Physical Chemistry C, Volume 130, Issue 9, 2026
VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra
Andersen, J. H., Brumboiu, I. E., Hodecker, M., Li, X., Norman, P., Rinkevičius, Z.
The Journal of Physical Chemistry A, Volume 130, Issue 2, 2026
ETP4HPC SRA 6 White Paper - Energy Efficiency and Sustainability
Wierse, A., Seroul, P., Vysocký, O., Barth, M., et al.
White paper released as part of the Strategic Research Agenda 6 published by the European Technical Platform for HPC
2025
eChem: Accelerated Method Development in Quantum Chemistry with Notebooks
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Hodecker, M., Norman, P., Brumboiu, I. E.
Chemistry–Methods, Volume 5, Issue 11, 2025
VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems
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de Gracia Triviño, J. A., Brumboiu, I. E., Carrasco-Busturia, D., Li, X., Li, C., Linares, M., Lindfeld, V., Rhee, Y. M., Rune, J., van Hoorn, B., Norman, P., Ahlquist, M. S. G.
The Journal of Physical Chemistry A, Volume 129, Issue 32, 2025
VeloxChem: GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes
Li, X., Linares, M., Norman, P.
The Journal of Physical Chemistry A, Volume 129, Issue 2, 2025