Search Results - "Šaki, Davor" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Role of substituents in the Hofmann-Löffler-Freytag reaction. A quantum-chemical case study on nicotine synthesis

Role of substituents in the Hofmann-Löffler-Freytag reaction. A quantum-chemical case study on nicotine synthesis

by Shkunnikova, Sofia, Zipse, Hendrik, Šaki, Davor
Published in Organic & biomolecular chemistry (28.01.2021)

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Journal Article

A quantum chemical study of HOCl-induced transformations of carbamazepineElectronic supplementary information (ESI) available: Coordinates for all the calculated structures and corresponding energies. See DOI: 10.1039/c6ob02166b

A quantum chemical study of HOCl-induced transformations of carbamazepineElectronic supplementary information (ESI) available: Coordinates for all the calculated structures and corresponding energies. See DOI: 10.1039/c6ob02166b

by Tandari, Tana, Vr ek, Valerije, Šaki, Davor
Year of Publication 22.11.2016

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Journal Article

Racemization of oxazepam and chiral 1,4-benzodiazepines. DFT study of the reaction mechanism in aqueous solution

Racemization of oxazepam and chiral 1,4-benzodiazepines. DFT study of the reaction mechanism in aqueous solution

by Hok, Lucija, Bo i evi, Lucija, Sremec, Helena, Šaki, Davor, Vr ek, Valerije
Published in Organic & biomolecular chemistry (06.02.2019)

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The stability of nitrogen-centered radicalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ob01656d

The stability of nitrogen-centered radicalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ob01656d

by Hioe, Johnny, Šaki, Davor, Vr ek, Valerije, Zipse, Hendrik
Year of Publication 03.12.2014

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Journal Article

A computational study of the chlorination and hydroxylation of amines by hypochlorous acidElectronic supplementary information (ESI) available: Energies and geometries for all structures calculated at different levels of theory, different water configurations calculated for selected transition state structures, numerical analyses and additional MD simulation data. See DOI: 10.1039/c5ob01823d

A computational study of the chlorination and hydroxylation of amines by hypochlorous acidElectronic supplementary information (ESI) available: Energies and geometries for all structures calculated at different levels of theory, different water configurations calculated for selected transition state structures, numerical analyses and additional MD simulation data. See DOI: 10.1039/c5ob01823d

by Šaki, Davor, Han eva ki, Marko, Smith, David M, Vr ek, Valerije
Year of Publication 01.12.2015

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Journal Article

Structural and electronic determinants of flavonoid binding to human serum albumin: an extensive ligand-based study

Structural and electronic determinants of flavonoid binding to human serum albumin: an extensive ligand-based study

by Rimac, Hrvoje, Debeljak, eljko, Šaki, Davor, Weitner, Tin, Gabri evi, Mario, Vr ek, Valerije, Zorc, Branka, Boji, Mirza
Published in RSC advances (01.01.2016)

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