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Results: 57

Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin
Zwitterionic Aromaticity on Azulene Extrapolated tocarbo ‐Azulene
Eur. J. Org. Chem., 2021, 2021, 6450-6458
DOI: 10.1002/ejoc.202101228
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
Journal of Colloid and Interface Science, 2021, 581, 939-953
DOI: 10.1016/j.jcis.2020.08.112
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

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

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
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692
Keywords: Catalysis, Chemical bonding, Computational chemistry, 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

Mehrdad Fallah, Naeimeh Bahri-Laleh, Khadijeh Didehban, Albert Poater
Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization
Appl Organometal Chem, 2020, 34, e5333
DOI: 10.1002/aoc.5333
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Gerard Pareras, Davide Tiana, Albert Poater
MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition
Catalysts, 2020, 10, 687-
DOI: 10.3390/catal10060687
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

Dandan Chen, Dariusz Szczepanik, Jun Zhu, Miquel Solà
All-metal Baird aromaticity
Chem. Commun., 2020, 56, 12522-12525
DOI: 10.1039/D0CC05586G
Keywords: Aromaticity, Chemical bonding, Excited states, Organometallics

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states