Publications

Authors: Uriel Sierra, Edgar Cuara, Alfonso Mercado, Enrique Díaz-Barriga, Arely Bahena, Alonso Cortés, J. Pablo Martínez, Miquel Solà, Salvador Fernández

Applied Nanoscience, 2021, 11, 5, 1637-1649

DOI: 10.1007/s13204-021-01798-4

Keywords: Computational chemistry, Reaction mechanisms

Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization

Authors: Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater

Theoretical Chemistry Accounts, 2021, 140, 5

DOI: 10.1007/s00214-021-02747-8

Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants

Authors: Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater

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

Electrocatalytic Water Oxidation with α-[Fe(mcp)(OTf)2] and Analogues

Authors: Silvia D’Agostini, Konstantin G. Kottrup, Carla Casadevall, Ilaria Gamba, Valeria Dantignana, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol, Dennis G.H. Hetterscheid

ACS Catalysis, 2021, 11, 5, 2583-2595

DOI: 10.1021/acscatal.0c05439

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

Authors: Anna Roglans, Anna Pla-Quintana, Miquel Solà

Chemical Reviews, 2021, 121, 3, 1894-1979

DOI: 10.1021/acs.chemrev.0c00062

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Authors: Pau Besalú-Sala, Miquel Solà, Josep M. Luis, Miquel Torrent-Sucarrat

ACS Catalysis, 2021, 11, 23, 14467-14479

DOI: 10.1021/acscatal.1c04247

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Authors: Croix J. Laconsay, Anna Pla-Quintana, Dean J. Tantillo

Organometallics, 2021, 40, 24, 4120-4132

DOI: 10.1021/acs.organomet.1c00574

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

Authors: Juan Pablo Martínez, Miquel Solà, Albert Poater

Chemistry – A European Journal, 2021, 27, 72, 18074-18083

DOI: 10.1002/chem.202100840

Keywords: Catalysis, Fullerenes, Organometallics, Predictive Chemistry, Reaction mechanisms

The Dual Effect of Coordinating −NH Groups and Light in the Electrochemical CO2 Reduction with Pyridylamino Co Complexes

Authors: Sergio Fernández, Santiago Cañellas, Federico Franco, Josep M. Luis, Miquel À. Pericàs, Julio Lloret‐Fillol

ChemElectroChem, 2021, 8, 23, 4456-4465

DOI: 10.1002/celc.202100859

Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Site and Enantioselective Aliphatic C−H Oxidation with Bioinspired Chiral Complexes

Authors: Miquel Costas

The Chemical Record, 2021, 21, 12, 4000-4014

DOI: 10.1002/tcr.202100227

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

A shared mechanistic pathway for pyridoxal phosphate–dependent arginine oxidases

Authors: Elesha R. Hoffarth, Kersti Caddell Haatveit, Eugene Kuatsjah, Gregory A. MacNeil, Simran Saroya, Charles J. Walsby, Lindsay D. Eltis, K. N. Houk, Marc Garcia-Borràs, Katherine S. Ryan

Proceedings of the National Academy of Sciences, 2021, 118, 40

DOI: 10.1073/pnas.2012591118

Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2•– or 1O2

Authors: Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi

JACS Au, 2021, 1, 10, 1601-1611

DOI: 10.1021/jacsau.1c00239

Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Jesús Antonio Luque‐Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 10

DOI: 10.1002/aoc.6362

Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Catalysis of CO2 reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO2 binding triggered by combined frontier MO associations involving a SOMO

Authors: Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai

Dalton Transactions, 2021, 50, 44, 15983-15995

DOI: 10.1039/d1dt01877a

Keywords: Catalysis, Density Functional Theory, Photocatalysis, Reaction mechanisms, Sustainable catalysis

Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2precatalysts: catalyst evaluation and mechanism

Authors: Shiyi Yang, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak

Catalysis Science & Technology, 2021, 11, 9, 3189-3197

DOI: 10.1039/d1cy00312g

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

2020

C–F Activation for C(sp2)–C(sp3) Cross-Coupling by a Secondary Phosphine Oxide (SPO)-Nickel Complex

Authors: Valentin Müller, Debasish Ghorai, Lorena Capdevila, Antonis M. Messinis, Xavi Ribas, Lutz Ackermann

Organic Letters, 2020, 22, 17, 7034-7040

DOI: 10.1021/acs.orglett.0c02609

Keywords: Catalysis, Reaction mechanisms, Sustainable catalysis

Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization

Authors: Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater

Molecular Catalysis, 2020, 493, 111047

DOI: 10.1016/j.mcat.2020.111047

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

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