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Results: 7

Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
Csp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-CoIII -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, Frank W. Heinemann, Dajana M. Momper, Christopher W.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, 144, 8897-8901
DOI: 10.1021/jacs.2c02818
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy

Karolina Kamińska, Dominika Iwan, Alex Iglesias-Reguant, Weronika Spałek, Marek Daszkiewicz, Anna Sobolewska, Robert Zaleśny, Elżbieta Wojaczyńska, Stanisław Bartkiewicz
Synthesis, spectroscopic and computational studies of photochromic azobenzene derivatives with 2-azabicycloalkane scaffold
J. Mol. Liq., 2022, 363, 119869
DOI: 10.1016/j.molliq.2022.119869
OpenAccess: Link
Keywords: Density Functional Theory, Spectroscopy

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai
Visible-light-driven reduction of CO2 to CO in fully aqueous media using a water-soluble cobalt porphyrin
Sustainable Energy Fuels, 2022, 6, 2160-2164
DOI: 10.1039/D2SE00291D
OpenAccess: –
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

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