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2021

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

Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

Authors: Pedro Salvador, Eva Vos, Inés Corral, Diego M. Andrada

Angewandte Chemie International Edition, 2021, 60, 3, 1498-1502

DOI: 10.1002/anie.202010948

Keywords: Chemical bonding, Computational chemistry, Real-space analysis

Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite

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

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

Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations

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

Catalysis Science & Technology, 2021, 11, 18, 6058-6064

DOI: 10.1039/d0cy02457k

Keywords: Catalysis, Computational chemistry, Enzyme design

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

Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny

Journal of Materials Chemistry C, 2021, 9, 19, 6225-6233

DOI: 10.1039/d1tc00062d

Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

2020

Covalent Functionalization of Single-Walled Carbon Nanotubes by the Bingel Reaction for Building Charge-Transfer Complexes

Authors: Olga A. Stasyuk, Anton J. Stasyuk, Alexander A. Voityuk, Miquel Solà

The Journal of Organic Chemistry, 2020, 85, 18, 11721-11731

DOI: 10.1021/acs.joc.0c01384

Keywords: Computational chemistry, Cycloaddition, Excited states, Photochemistry, Photovoltaic materials

Complete Dynamic Reconstruction of C60, C70, and (C59N)2 Encapsulation into an Adaptable Supramolecular Nanocapsule

Authors: Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, Xavi Ribas

Journal of the American Chemical Society, 2020, 142, 37, 16051-16063

DOI: 10.1021/jacs.0c07591

Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

Authors: Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz

ChemPhysChem, 2020, 21, 18, 2112-2126

DOI: 10.1002/cphc.202000434

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

2-Oxaadamant-1-yl Ureas as Soluble Epoxide Hydrolase Inhibitors: In Vivo Evaluation in a Murine Model of Acute Pancreatitis

Authors: Sandra Codony, Eugènia Pujol, Javier Pizarro, Ferran Feixas, Elena Valverde, M. Isabel Loza, José M. Brea, Elena Saez, Julen Oyarzabal, Antonio Pineda-Lucena, Belén Pérez, Concepción Pérez, María Isabel Rodríguez-Franco, Rosana Leiva, Sílvia Osuna, Christophe Morisseau, Bruce D. Hammock, Manuel Vázquez-Carrera, Santiago Vázquez

Journal of Medicinal Chemistry, 2020, 63, 17, 9237-9257

DOI: 10.1021/acs.jmedchem.0c00310

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

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

Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity

Authors: Albert Poater

The Journal of Physical Chemistry Letters, 2020, 11, 15, 6262-6265

DOI: 10.1021/acs.jpclett.0c01828

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin

The Journal of Physical Chemistry Letters, 2020, 11, 15, 5920-5925

DOI: 10.1021/acs.jpclett.0c01438

Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Core carbo‐mer of an Extended Tetrathiafulvalene: Redox‐Controlled Reversible Conversion to a carbo‐Benzenic Dication

Authors: Dymytrii Listunov, Ole Hammerich, Irving Caballero‐Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José‐Luis Maldonado, Gabriel Ramos‐Ortiz, Mogens Brøndsted Nielsen, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2020, 26, 47, 10707-10711

DOI: 10.1002/chem.202001700

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Arene vs. Alkene Substrates in Ru‐Catalyzed Olefin Metathesis: a DFT Investigation

Authors: Albert Poater, Massimo Christian D'Alterio, Giovanni Talarico, Remi Chauvin

European Journal of Organic Chemistry, 2020, 2020, 30, 4743-4749

DOI: 10.1002/ejoc.202000725

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

Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3N@C80 (M = Y, Gd)

Authors: Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi

Journal of the American Chemical Society, 2020, 142, 30, 12954-12965

DOI: 10.1021/jacs.9b13768

Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Not Guilty on Every Count: The “Non‐Innocent” Nitrosyl Ligand in the Framework of IUPAC′s Oxidation‐State Formalism

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

Angewandte Chemie International Edition, 2020, 59, 30, 12381-12386

DOI: 10.1002/anie.202003122

Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums

Authors: Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin

The Journal of Organic Chemistry, 2020, 85, 11, 7452-7458

DOI: 10.1021/acs.joc.0c00847

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition

Authors: Gerard Pareras, Davide Tiana, Albert Poater

Catalysts, 2020, 10, 6, 687

DOI: 10.3390/catal10060687

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

Investigation of Volatiles in Cork Samples Using Chromatographic Data and the Superposing Significant Interaction Rules (SSIR) Chemometric Tool

Authors: Emili Besalú, Chantal Prat, Enriqueta Anticó

Biomolecules, 2020, 10, 6, 896

DOI: 10.3390/biom10060896

Keywords: Computational chemistry, Predictive Chemistry

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