Publications

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

2025

eChem: Accelerated Method Development in Quantum Chemistry with Notebooks

Hodecker, M., Norman, P., Brumboiu, I. E.

Chemistry–Methods, Volume 5, Issue 11, 2025

VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems

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