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Results: 40

Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater
Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451
DOI: 10.1016/j.jiec.2021.02.031
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Molecular Catalysis, 2021, 509, 111636-
DOI: 10.1016/j.mcat.2021.111636
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Molecular Catalysis, 2021, 510, 111692-
DOI: 10.1016/j.mcat.2021.111692
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Wuttichai Natongchai, JesúsAntonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D’Elia, Albert Poater, Hendrik Zipse
Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
Org. Chem. Front. , 2021, 8, 613-627
DOI: 10.1039/D0QO01327G

Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas
Well-Defined Aryl-FeII Complexes in Cross-Coupling and C-H Activation Processes
Organometallics, 2021, 40, 1195-1200
DOI: 10.1021/acs.organomet.1c00100
Keywords: Organometallics, Reaction mechanisms, Sustainable Catalysis

O. A. Stasyuk, A. J. Stasyuk, M. Solà, A. A. Voityuk
Photoinduced electron transfer in nano-Saturn complexes of fullerene
Phys. Chem. Chem. Phys., 2021, 23, 2126-2133
DOI: 10.1039/d0cp05919f
Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

NguyenThuan Dao, Reinhard Haselsberger, MaiThu Khuc, AnhTuân Phan, AlexanderA. Voityuk, Maria-Elisabeth Michel-Beyerle
Photophysics of DFHBI bound to RNA aptamer Baby Spinach
Sci Rep, 2021, 11, 7356
DOI: 10.1038/s41598-021-85091-y
Keywords: Computational chemistry

Sébastien Coufourier, Daouda Ndiaye, QuentinGaignard Gaillard, Léo Bettoni, Nicolas Joly, MbayeDiagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Iron-catalyzed chemoselective hydride transfer reactions
Tetrahedron, 2021, [], 132187-
DOI: 10.1016/j.tet.2021.132187
Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization
Theor Chem Acc, 2021, 140, 49
DOI: 10.1007/s00214-021-02747-8
Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

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