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NMR and Computational Studies as Analytical and High-Resolution Structural Tool for Complex Hydroperoxides and Diastereomeric Endo-Hydroperoxides of Fatty Acids in Solution-Exemplified by Methyl Linolenate.
Molecules. 2020 Oct 23;25(21):4902. doi: 10.3390/molecules25214902.
Molecules. 2020.
PMID: 33113947
Free PMC article.
Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and 1H-NMR Chemical Shifts.
Mari SH, Varras PC; Atia-tul-Wahab; Choudhary IM, Siskos MG, Gerothanassis IP.
Mari SH, et al. Among authors: varras pc.
Molecules. 2019 Jun 20;24(12):2290. doi: 10.3390/molecules24122290.
Molecules. 2019.
PMID: 31226776
Free PMC article.
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DFT Calculations of 1H- and 13C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution.
Venianakis T, Oikonomaki C, Siskos MG, Varras PC, Primikyri A, Alexandri E, Gerothanassis IP.
Venianakis T, et al. Among authors: varras pc.
Molecules. 2020 Aug 11;25(16):3660. doi: 10.3390/molecules25163660.
Molecules. 2020.
PMID: 32796664
Free PMC article.
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The unique catalytic role of water in aromatic C-H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds.
Fayaz A, Siskos MG, Varras PC, Choudhary MI, Atia-Tul-Wahab, Ioannis GP.
Fayaz A, et al. Among authors: varras pc.
Phys Chem Chem Phys. 2020 Aug 5;22(30):17401-17411. doi: 10.1039/d0cp02826f.
Phys Chem Chem Phys. 2020.
PMID: 32706350
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On the molecular basis of H2O/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study.
Fatima S, Varras PC, Atia-Tul-Wahab, Choudhary MI, Siskos MG, Gerothanassis IP.
Fatima S, et al. Among authors: varras pc.
Phys Chem Chem Phys. 2021 Aug 7;23(29):15645-15658. doi: 10.1039/d0cp05861k. Epub 2021 Jul 16.
Phys Chem Chem Phys. 2021.
PMID: 34268541
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Ground- and triplet excited-state properties correlation: a computational CASSCF/CASPT2 approach based on the photodissociation of allylsilanes.
Varras PC, Zarkadis AK.
Varras PC, et al.
J Phys Chem A. 2012 Feb 9;116(5):1425-34. doi: 10.1021/jp209583z. Epub 2012 Jan 27.
J Phys Chem A. 2012.
PMID: 22208892
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p-Pyridinyl oxime carbamates: synthesis, DNA binding, DNA photocleaving activity and theoretical photodegradation studies.
Gritzapis PS, Varras PC, Andreou NP, Katsani KR, Dafnopoulos K, Psomas G, Peitsinis ZV, Koumbis AE, Fylaktakidou KC.
Gritzapis PS, et al. Among authors: varras pc.
Beilstein J Org Chem. 2020 Mar 9;16:337-350. doi: 10.3762/bjoc.16.33. eCollection 2020.
Beilstein J Org Chem. 2020.
PMID: 32256851
Free PMC article.
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