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
Ahmed, Raheel, Varras, Panayiotis C, Siskos, Michael G, Siddiqui, Hina, Choudhary, M Iqbal, Gerothanassis, Ioannis P
Published in Molecules (Basel, Switzerland) (23.10.2020)
Published in Molecules (Basel, Switzerland) (23.10.2020)
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Journal Article
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, Themistoklis, Oikonomaki, Christina, Siskos, Michael G., Varras, Panayiotis C., Primikyri, Alexandra, Alexandri, Eleni, Gerothanassis, Ioannis P.
Published in Molecules (Basel, Switzerland) (11.08.2020)
Published in Molecules (Basel, Switzerland) (11.08.2020)
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Journal Article
Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and 1H-NMR Chemical Shifts
Mari, Saima H., Varras, Panayiotis C., Atia-tul-Wahab, Choudhary, Iqbal M., Siskos, Michael G., Gerothanassis, Ioannis P.
Published in Molecules (Basel, Switzerland) (20.06.2019)
Published in Molecules (Basel, Switzerland) (20.06.2019)
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Journal Article
p -Pyridinyl oxime carbamates: synthesis, DNA binding, DNA photocleaving activity and theoretical photodegradation studies
Gritzapis, Panagiotis S, Varras, Panayiotis C, Andreou, Nikolaos-Panagiotis, Katsani, Katerina R, Dafnopoulos, Konstantinos, Psomas, George, Peitsinis, Zisis V, Koumbis, Alexandros E, Fylaktakidou, Konstantina C
Published in Beilstein journal of organic chemistry (09.03.2020)
Published in Beilstein journal of organic chemistry (09.03.2020)
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Journal Article
A quantum mechanical explanation of the structure of vinyl cation based on a CASSCF/CASMP2 study
Varras, Panayiotis C., Siskos, Michael G., Gritzapis, Panagiotis S.
Published in Molecular physics (17.07.2020)
Published in Molecular physics (17.07.2020)
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Journal Article
On the molecular basis of H2O/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study
Sana Fatima, Varras, Panayiotis C, Atia-tul-Wahab, M Iqbal Choudhary, Siskos, Michael G, Gerothanassis, Ioannis P
Published in Physical chemistry chemical physics : PCCP (07.08.2021)
Published in Physical chemistry chemical physics : PCCP (07.08.2021)
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Journal Article
The unique catalytic role of water in aromatic C-H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds
Fayaz, Aneela, Siskos, Michael G, Varras, Panayiotis C, Choudhary, M. Iqbal, Atia-tul-Wahab, Ioannis, Gerothanassis P
Published in Physical chemistry chemical physics : PCCP (05.08.2020)
Published in Physical chemistry chemical physics : PCCP (05.08.2020)
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Journal Article
Biological activity tuning of antibacterial urotropine via co-crystallization: synthesis, biological activity evaluation and computational insight
Tabassum, Nida, Varras, Panayiotis C., Arshad, Fiza, Choudhary, Muhammad I., Yousuf, Sammer
Published in CrystEngComm (28.05.2020)
Published in CrystEngComm (28.05.2020)
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Journal Article
The fleeting existence of the classical vinyl cation structure
Varras, Panayiotis C., Siskos, Michael G., Gritzapis, Panagiotis S., Gerothanassis, Ioannis P.
Published in Molecular physics (01.09.2020)
Published in Molecular physics (01.09.2020)
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Journal Article
Ground- and Triplet Excited-State Properties Correlation: A Computational CASSCF/CASPT2 Approach Based on the Photodissociation of Allylsilanes
Varras, Panayiotis C, Zarkadis, Antonios K
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.02.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.02.2012)
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Journal Article
DFT calculations of O–H⋯O 1H NMR chemical shifts in investigating enol-enol tautomeric equilibria: Probing the impacts of intramolecular hydrogen bonding vs stereoelectronic interactions
Siskos, Michael G., Varras, Panayiotis C., Gerothanassis, Ioannis P.
Published in Tetrahedron (28.02.2020)
Published in Tetrahedron (28.02.2020)
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Journal Article
On the molecular basis of HO/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study
Fatima, Sana, Varras, Panayiotis C, Atia-tul-Wahab, Choudhary, M. Iqbal, Siskos, Michael G, Gerothanassis, Ioannis P
Published in Physical chemistry chemical physics : PCCP (28.07.2021)
Published in Physical chemistry chemical physics : PCCP (28.07.2021)
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Journal Article
On the molecular basis of H 2 O/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study
Fatima, Sana, Varras, Panayiotis C., Atia-tul-Wahab, Choudhary, M. Iqbal, Siskos, Michael G., Gerothanassis, Ioannis P.
Published in Physical chemistry chemical physics : PCCP (28.07.2021)
Published in Physical chemistry chemical physics : PCCP (28.07.2021)
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Journal Article
Biological activity tuning of antibacterial urotropine co-crystallization: synthesis, biological activity evaluation and computational insight
Tabassum, Nida, Varras, Panayiotis C, Arshad, Fiza, Choudhary, Muhammad I, Yousuf, Sammer
Published in CrystEngComm (26.05.2020)
Published in CrystEngComm (26.05.2020)
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Journal Article
DFT Calculations of 1 H- and 13 C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution
Venianakis, Themistoklis, Oikonomaki, Christina, Siskos, Michael G, Varras, Panayiotis C, Primikyri, Alexandra, Alexandri, Eleni, Gerothanassis, Ioannis P
Published in Molecules (Basel, Switzerland) (11.08.2020)
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Published in Molecules (Basel, Switzerland) (11.08.2020)
Journal Article