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Intersystem crossing in the entrance channel of the reaction of O(3P) with pyridine.
Recio P, Alessandrini S, Vanuzzo G, Pannacci G, Baggioli A, Marchione D, Caracciolo A, Murray VJ, Casavecchia P, Balucani N, Cavallotti C, Puzzarini C, Barone V. Recio P, et al. Among authors: alessandrini s. Nat Chem. 2022 Dec;14(12):1405-1412. doi: 10.1038/s41557-022-01047-3. Epub 2022 Sep 29. Nat Chem. 2022. PMID: 36175514
Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.
Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. Obenchain DA, et al. Among authors: alessandrini s. Angew Chem Int Ed Engl. 2018 Nov 26;57(48):15822-15826. doi: 10.1002/anie.201810637. Epub 2018 Oct 31. Angew Chem Int Ed Engl. 2018. PMID: 30303600
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.
Lupi J, Alessandrini S, Puzzarini C, Barone V. Lupi J, et al. Among authors: alessandrini s. J Chem Theory Comput. 2021 Nov 9;17(11):6974-6992. doi: 10.1021/acs.jctc.1c00869. Epub 2021 Oct 22. J Chem Theory Comput. 2021. PMID: 34677974
A recently developed model chemistry (denoted as junChS [Alessandrini, S.; et al. J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly correlated (F12) methods. ...
A recently developed model chemistry (denoted as junChS [Alessandrini, S.; et al. J. Chem. Theory Comput. 2020, 16, 988-1006]) …
38 results