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2026

Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme

Authors: Jason B. Hedges, Jorge A. Marchand, Carla Calvó-Tusell, Zi-Wang Wei, Douglas C. Millar, Marc Garcia-Borràs, Michelle C. Y. Chang, Katherine S. Ryan

Nature Chemical Biology, 2026, 22, 1, 77-86

DOI: 10.1038/s41589-025-01954-9

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

2025

Biocatalytic Olefin Difunctionalization for Synthesis of Chiral 2‐Azidoamines Using Nonheme Iron Enzymes

Authors: Anthony J. Huls, Jordi Soler, Yuxuan Su, Yunfang Yang, Marc Garcia‐Borràs, Xiongyi Huang

Angewandte Chemie International Edition, 2025, 64, 39

DOI: 10.1002/anie.202423403

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes

Authors: Gerard Comas-Vilà, Pedro Salvador

Inorganic Chemistry, 2025, 64, 30, 15437-15447

DOI: 10.1021/acs.inorgchem.5c01523

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

Computationally Designed Peroxygenases That Exhibit Diverse and Selective Terpene Oxyfunctionalization

Authors: Judith Münch, Jordi Soler, Ofir Gildor-Cristal, Sarel J. Fleishman, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2025, 15, 15, 12741-12755

DOI: 10.1021/acscatal.5c02412

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction

Authors: Xinpeng Mu, Xinyuan Ji, Xiahe Chen, Hongli Wu, Jinyan Rui, Xin Hong, Madison M. Worth, Abigail D. Reitz, Lucie T. M. Goldberg, Marc Garcia-Borràs, Sarah L. J. Michel, Yunfang Yang, Xiongyi Huang

Nature Catalysis, 2025, 8, 7, 635-644

DOI: 10.1038/s41929-025-01350-5

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis

Authors: Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater

Inorganic Chemistry, 2025, 64, 25, 12755-12761

DOI: 10.1021/acs.inorgchem.5c01666

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

Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-Based ‘Push–Pull’ Chromophores: Influence of Medium and Structural Modifications

Authors: Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb

The Journal of Physical Chemistry A, 2025, 129, 25, 5427-5437

DOI: 10.1021/acs.jpca.5c00383

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Nonlinear optical properties, Spectroscopy

Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes

Authors: Miguel Martinez‐Fernandez, Md Bin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena

Advanced Synthesis & Catalysis, 2025, 367, 9

DOI: 10.1002/adsc.202401444

Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡

Authors: Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà, Albert Poater, Sergio Posada-Pérez

The Journal of Physical Chemistry C, 2025, 129, 17, 8075-8085

DOI: 10.1021/acs.jpcc.4c08038

Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable catalysis

Atomic Radii Derived From the Expectation Value r4$$ leftlangle {r}^4rightrangle $$

Authors: Gerrit‐Jan Linker, Marcel Swart, Piet Th. van Duijnen

International Journal of Quantum Chemistry, 2025, 125, 7

DOI: 10.1002/qua.70032

Keywords: Chemical bonding, Computational chemistry

The Amsterdam Modeling Suite

Authors: Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen

The Journal of Chemical Physics, 2025, 162, 16

DOI: 10.1063/5.0258496

Keywords: Computational chemistry, Machine learning, Method development, Spectroscopy

How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases

Authors: Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer

ACS Catalysis, 2025, 15, 8, 6410-6425

DOI: 10.1021/acscatal.5c00834

Keywords: Biocatalysis, Biomolecules and biomaterials, Computational chemistry, Enzyme design, Molecular Dynamics interactions

Photophysical and Photochemical Features of Lysine Derivatives Bearing Two Triphenylaminocinnamic-Based Fluorophores

Authors: Mario Saletti, Marco Paolino, Jacopo Venditti, Gianluca Giorgi, Claudia Bonechi, Alessandro Donati, Claudio Rossi, Germano Giuliani, Antonella Caterina Boccia, Chiara Botta, Lluís Blancafort, Andrea Cappelli

The Journal of Physical Chemistry B, 2025, 129, 15, 3928-3937

DOI: 10.1021/acs.jpcb.5c01032

Keywords: Computational chemistry, Excited states

Choline-based amino acid ionic liquids for CO2 capture

Authors: Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo

Journal of Molecular Liquids, 2025, 424, 127084

DOI: 10.1016/j.molliq.2025.127084

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides

Authors: Michele Tomasini, Michal Szostak, Albert Poater

Asian Journal of Organic Chemistry, 2025, 14, 4

DOI: 10.1002/ajoc.202400749

Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization

Authors: Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater

Journal of Polymer Science, 2025, 63, 7, 1580-1591

DOI: 10.1002/pol.20241109

Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst

Authors: Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater

Polymers, 2025, 17, 7, 845

DOI: 10.3390/polym17070845

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

Design, Synthesis, and Characterization of pH-Resettable Photoswitches Mimicking the GFP Fluorophore Structure

Authors: Nicola Ferrara, Germano Giuliani, Marios Maimaris, Salvatore Prioli, Madushanka Manathunga, Lluís Blancafort, Jérémie Léonard, Andrea Cappelli, Massimo Olivucci, Marco Paolino

The Journal of Physical Chemistry B, 2025, 129, 11, 2845-2855

DOI: 10.1021/acs.jpcb.4c07003

Keywords: Computational chemistry, Excited states, Reaction mechanisms

Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties

Authors: Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2025, 90, 7, 2790-2799

DOI: 10.1021/acs.joc.4c03077

Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

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