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2021

Comprehensive Characterization of the Self‐Folding Cavitand Dynamics

Authors: Ricard López‐Coll, Rubén Álvarez‐Yebra, Ferran Feixas, Agustí Lledó

Chemistry – A European Journal, 2021, 27, 39, 10099-10106

DOI: 10.1002/chem.202100563

Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Carbo‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2021, 27, 36, 9286-9291

DOI: 10.1002/chem.202100670

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes

Authors: Oscar González-Belman, Artur Brotons-Rufes, Michele Tomasini, Laura Falivene, Lucia Caporaso, Jose Jiménez-Halla, Albert Poater

Catalysts, 2021, 11, 6, 704

DOI: 10.3390/catal11060704

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

Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase

Authors: Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2021, 11, 12, 7327-7338

DOI: 10.1021/acscatal.1c00847

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Authors: Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra, Albert Poater

Molecular Catalysis, 2021, 510, 111692

DOI: 10.1016/j.mcat.2021.111692

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene

Authors: Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh

Molecular Catalysis, 2021, 509, 111636

DOI: 10.1016/j.mcat.2021.111636

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

Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy

Authors: Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

The Journal of Organic Chemistry, 2021, 86, 9, 6813-6825

DOI: 10.1021/acs.joc.1c00654

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis

Authors: Sandra Codony, Carla Calvó-Tusell, Elena Valverde, Sílvia Osuna, Christophe Morisseau, M. Isabel Loza, José Brea, Concepción Pérez, María Isabel Rodríguez-Franco, Javier Pizarro-Delgado, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez

Journal of Medicinal Chemistry, 2021, 64, 9, 5429-5446

DOI: 10.1021/acs.jmedchem.0c01601

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight

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

Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation

Authors: Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria‐Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia‐Borràs, Frederic Cadet, Manfred T. Reetz

ChemBioChem, 2021, 22, 5, 904-914

DOI: 10.1002/cbic.202000612

Keywords: Computational chemistry, Enzyme design, Sustainable catalysis

A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

Authors: Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt, Kallol Ray

Angewandte Chemie International Edition, 2021, 60, 12, 6752-6756

DOI: 10.1002/anie.202015896

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Spectroscopy

Origin-Independent Decomposition of the Static Polarizability

Authors: Marc Montilla, Josep M. Luis, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 2, 1098-1105

DOI: 10.1021/acs.jctc.0c00926

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

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

Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes

Authors: Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz

Arkivoc, 2021, 2021, 3, 138-156

DOI: 10.24820/ark.5550190.p011.451

Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics

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

Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets

Authors: Gerard Comas-Vilà, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 12, 7724-7731

DOI: 10.1021/acs.jctc.1c00722

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Zwitterionic Aromaticity on Azulene Extrapolated to carbo‐Azulene

Authors: Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin

European Journal of Organic Chemistry, 2021, 2021, 46, 6450-6458

DOI: 10.1002/ejoc.202101228

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation

Authors: Zhen Liu, Carla Calvó-Tusell, Andrew Z. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold

Nature Chemistry, 2021, 13, 12, 1166-1172

DOI: 10.1038/s41557-021-00794-z

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

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

Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls

Authors: Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers

Inorganic Chemistry, 2021, 60, 21, 15980-15996

DOI: 10.1021/acs.inorgchem.1c00998

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

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