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Angewandte Chemie (International Ed. in English)|December 17, 2024
Mechanistic Insights Into Post-Translational α-Keto-β-Amino Acid Formation by a Radical S-Adenosyl Methionine Peptide SpliceaseAnna L Vagstad, Edgars Lakis, Katja-Sophia Csizi, et al.Journal of Chemical Theory and Computation|July 29, 2025
Hierarchical Quantum Embedding by Machine Learning for Large Molecular AssembliesMoritz Bensberg, Marco Eckhoff, Raphael T Husistein, et al.Journal of Chemical Theory and Computation|August 5, 2025
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free EnergiesMoritz Bensberg, Marco Eckhoff, F Emil Thomasen, et al.Journal of Computational Chemistry|June 6, 2009
MOLCAS 7: the next generationFrancesco Aquilante, Luca De Vico, Nicolas Ferré, et al.JACS Au|January 30, 2026
Disentangling First and Second Sphere Effects in Iron-Sulfur CubanesLiam Grunwald, Katja-Sophia Csizi, Daniel Klose, et al.The Journal of Chemical Physics|June 10, 2024
SCINE-Software for chemical interaction networksThomas Weymuth, Jan P Unsleber, Paul L Türtscher, 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.Advanced Materials (Deerfield Beach, Fla.)|November 30, 2016
Haloperoxidase Mimicry by CeO2-x Nanorods Combats BiofoulingKaroline Herget, Patrick Hubach, Stefan Pusch, et al.Journal of Chemical Theory and Computation|April 19, 2026
How to Use Quantum Computers for Biomolecular Free EnergiesJakob Günther, Thomas Weymuth, Moritz Bensberg, et al.Journal of Chemical Theory and Computation|November 11, 2025
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical QubitsYuri Alexeev, Victor S Batista, Nicholas Bauman, et al.Pageof 26