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Results: 276

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Charafa Souilah, SergioA.V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas
Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants
Angew. Chem. Int. Ed., 2022, 61, e202201699
DOI: 10.1002/anie.202201699
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Organometallics, Spectroscopy

Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, ASAP-
DOI: 10.1002/aoc.6850
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater
A predictive journey towardstrans -thioamides/amides
Chem. Commun., 2022, 58, 9950-9953
DOI: 10.1039/D2CC04228B
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

Daniel Bosch, Jun Wang, Lluís Blancafort
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC02461F
Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

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

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene
Chemistry A European J, 2022, [], ASAP-
DOI: 10.1002/chem.202202799
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

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

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

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