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Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 2021, 17, 6366–6386.

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Reetz, M. T.; Garcia-Borràs, M. The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions. Journal of the American Chemical Society 2021, 143, 14939–14950.

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Bhattacharyya, K. Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD. Chemical Physics Letters 2021, 779, 138827.

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Dopilka, A.; Childs, A.; Ovchinnikov, A.; Zhao, R.; Bobev, S.; Peng, X.; Chan, C. K. Structural and Electrochemical Properties of Type VIII Ba₈Ga_16−δSn_30+δ Clathrate (δ ≈ 1) during Lithiation. ACS Applied Materials and Interfaces 2021, 13, 42564–42578.

Luo, R.; Schrader, W. Getting a better overview of a highly PAH contaminated soil: A non-targeted approach assessing the real environmental contamination. Journal of Hazardous Materials 2021, 418, 126352.

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