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Results: 545

Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra Slawin, Luigi Cavallo, Catherine Cazin
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N‐Heterocyclic Carbene)
Chemistry A European J, 2022, [], ASAP-
DOI: 10.1002/chem.202201917
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

O.A. Stasyuk, A.J. Stasyuk, Miquel Solà, AlexanderA. Voityuk
The hunter falls prey: photoinduced oxidation of C60 in inclusion complex with perfluorocycloparaphenylene
ChemPhysChem, 2022, [], ASAP-
DOI: 10.1002/cphc.202200226
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry

Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański
Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes
ChemPhysChem, 2022, 23, e202100741
DOI: 10.1002/cphc.202100741
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Excited states

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Gibu George, Anton J. Stasyuk, Miquel Solà
Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes
Dalton Trans., 2022, 51, 203-210
DOI: 10.1039/D1DT03577K
Keywords: Chemical bonding, Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Photovoltaic materials

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
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?
J. Am. Chem. Soc., 2022, 144, 8560-8576
DOI: 10.1021/jacs.1c13478
Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
J. Mol. Liq., 2022, 352, 118675
DOI: 10.1016/j.molliq.2022.118675
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

O. A. Stasyuk, A. J. Stasyuk, Miquel Solà, A. A. Voityuk
Photoinduced electron transfer in host–guest complexes of double nanohoops
J. Nanostruct Chem., 2022, [], ASAP-

DOI: 10.1007/s40097-022-00518-w
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

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