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Results: 77

Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz, JohnArthur Joule
Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes
[], 2021, 2021, 138-156
DOI: 10.24820/ark.5550190.p011.451
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, [], ASAP-
DOI: 10.1002/anie.202100261
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Sílvia Escayola, Albert Poater, Alvaro Muñoz-Castro, Miquel Solà
An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene
Chem. Commun., 2021, 57, 3087-3090
DOI: 10.1039/D1CC00593F
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Supramolecular chemistry

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Alvaro Muñoz-Castro, Miquel Solà
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π‐Aromatic Circuits
Chem. Eur. J., 2021, 27, 802-808
DOI: 10.1002/chem.202004322
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson
Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rationale for Singlet Fission Chromophore Design
Chem. Sci., 2021, [], ASAP-
DOI: 10.1039/D1SC00382H
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

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, [], ASAP-
DOI: 10.1016/j.jiec.2021.02.031
Keywords: Catalysis, Chemical bonding, 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, [], ASAP-
DOI: 10.1039/d0cp05919f
Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, ASAP-
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
Angew. Chem. Int. Ed.
, 2020, 59, 9018-9025
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

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