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Faraday Discussions|August 2, 2024
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatzKalman Szenes, Maximilian Mörchen, Paul Fischill, et al.The Journal of Physical Chemistry. A|February 3, 2026
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster TheoryKalman Szenes, Riya Kayal, Kantharuban Sivalingam, et al.The Journal of Physical Chemistry. A|August 1, 2025
QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization GroupKalman Szenes, Nina Glaser, Mihael Erakovic, et al.Journal of the American Chemical Society|February 20, 2026
Boosting Computational Catalysis and Chemical Reactivity with Artificial IntelligenceKonstantinos D Vogiatzis, Clémence Corminboeuf, Ainara Nova, et al.Pageof 1