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DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.
J Phys Chem A. 2023 Sep 14;127(36):7534-7543. doi: 10.1021/acs.jpca.3c04227. Epub 2023 Sep 4.
J Phys Chem A. 2023.
PMID: 37665117
Free PMC article.
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.
Barone V, Di Grande S, Puzzarini C.
Barone V, et al. Among authors: di grande s.
Molecules. 2023 Jan 16;28(2):913. doi: 10.3390/molecules28020913.
Molecules. 2023.
PMID: 36677970
Free PMC article.
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Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps.
Crisci L, Di Grande S, Cavallotti C, Barone V.
Crisci L, et al. Among authors: di grande s.
J Chem Theory Comput. 2023 Nov 14;19(21):7626-7639. doi: 10.1021/acs.jctc.3c00857. Epub 2023 Oct 25.
J Chem Theory Comput. 2023.
PMID: 37880932
Free PMC article.
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Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol.
Uribe L, Di Grande S, Crisci L, Lazzari F, Mendolicchio M, Barone V.
Uribe L, et al. Among authors: di grande s.
J Phys Chem A. 2024 Apr 4;128(13):2629-2642. doi: 10.1021/acs.jpca.4c00573. Epub 2024 Mar 26.
J Phys Chem A. 2024.
PMID: 38530336
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Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory.
Di Grande S, Ciofini I, Adamo C, Pagliai M, Cardini G.
Di Grande S, et al.
J Phys Chem A. 2022 Dec 1;126(47):8809-8817. doi: 10.1021/acs.jpca.2c04637. Epub 2022 Nov 16.
J Phys Chem A. 2022.
PMID: 36383687
Free PMC article.
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Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS).
Barone V, Crisci L, Di Grande S.
Barone V, et al. Among authors: di grande s.
J Chem Theory Comput. 2023 Oct 24;19(20):7273-7286. doi: 10.1021/acs.jctc.3c00817. Epub 2023 Sep 29.
J Chem Theory Comput. 2023.
PMID: 37774410
Free PMC article.
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Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12).
Barone V, Di Grande S, Lazzari F, Mendolicchio M.
Barone V, et al. Among authors: di grande s.
J Phys Chem A. 2023 Aug 17;127(32):6771-6778. doi: 10.1021/acs.jpca.3c03999. Epub 2023 Aug 3.
J Phys Chem A. 2023.
PMID: 37535450
Free PMC article.
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