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2025

Excision of organic macrocycles from covalent organic frameworks

Authors: Roberto Sánchez-Naya, Juan Pablo Cavalieri, Jorge Albalad, Alba Cortés-Martínez, Kaiyu Wang, Carles Fuertes-Espinosa, Teodor Parella, Sara Fiori, Esteve Ribas, Aitor Mugarza, Xavi Ribas, Jordi Faraudo, Omar M. Yaghi, Inhar Imaz, Daniel Maspoch

Science, 2025, 388, 6753, 1318-1323

DOI: 10.1126/science.adw4126

Keywords: Nanomaterials, Oxidation, Supramolecular chemistry

Hexaphenyl-1,2-Diphosphonium Dication [Ph3P–PPh3]2+: Superacid, Superoxidant, or Super Reagent?

Authors: Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz

Journal of the American Chemical Society, 2025, 147, 18, 15369-15376

DOI: 10.1021/jacs.5c01271

Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

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

Characterization of Three Intermediates in an Unusual Copper-Dependent Enzyme

Authors: Marcel Swart, Isaac Garcia-Bosch

ACS Central Science, 2025, 11, 5, 656-658

DOI: 10.1021/acscentsci.5c00732

Keywords: Homogeneous catalysis, Spectroscopy

A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O2 in the Activation of Organic Peracids by [(N4Py)Fe(II)]2+

Authors: Marika Di Berto Mancini, C. Maurits de Roo, Andy S. Sardjan, Ronald Hage, Giorgio Olivo, Osvaldo Lanzalunga, Marcel Swart, Wesley R. Browne

ACS Catalysis, 2025, 15, 9, 7482-7495

DOI: 10.1021/acscatal.5c00706

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Generation of [(N4Py)Fe(IV)═O]2+ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]+

Authors: Juan Chen, Andy S. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne

Inorganic Chemistry, 2025, 64, 19, 9408-9417

DOI: 10.1021/acs.inorgchem.4c05172

Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from Escherichia coli

Authors: Mona Wieland, Jonnely Luizaga, Cristina Duran, Barbara Germscheid, Johanna Rein, Astrid Bruckmann, Caroline Hiefinger, Sílvia Osuna, Andrea Hupfeld

ACS Catalysis, 2025, 15, 10, 8462-8478

DOI: 10.1021/acscatal.5c01608

Keywords: Enzyme design

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

Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface

Authors: Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Solar Energy Materials and Solar Cells, 2025, 283, 113441

DOI: 10.1016/j.solmat.2025.113441

Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes

Authors: Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Maciej Spiegel, Luigi Cavallo, Steven P. Nolan, Michal Szostak

Chem Catalysis, 2025, 5, 5, 101297

DOI: 10.1016/j.checat.2025.101297

Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes

Authors: Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Asian Journal of Organic Chemistry, 2025, 14, 5

DOI: 10.1002/ajoc.202400728

Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable catalysis

Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design

Authors: Esther Pruna Cortada, Sílvia Osuna

Comptes Rendus. Chimie, 2025, 28, G1, 383-395

DOI: 10.5802/crchim.389

Keywords: Biocatalysis, Enzyme design

Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects

Authors: Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis

Journal of Chemical Theory and Computation, 2025, 21, 7, 3587-3599

DOI: 10.1021/acs.jctc.4c01545

Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

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

Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity

Authors: Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey

ACS Catalysis, 2025, 15, 7, 5257-5272

DOI: 10.1021/acscatal.5c00819

Keywords: Enzyme design

Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents

Authors: Sergei F. Vyboishchikov

Journal of Computational Chemistry, 2025, 46, 11

DOI: 10.1002/jcc.70104

Keywords: Machine learning, Method development

Neutral All-Metal σ-Aromaticity in a Rhombic Cluster

Authors: Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu

Journal of the American Chemical Society, 2025, 147, 17, 14769-14776

DOI: 10.1021/jacs.5c03828

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

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

Hydrogen Atom Transfer-Based C(sp3)–H Bond Oxygenation of Lactams and Cycloalkenes: The Influence of Ring Size on Reactivity and Site Selectivity

Authors: Sergio Sisti, Fabio Ioele, Filippo Scarchilli, Simona Laparelli, Marco Galeotti, Omid Hosseinzadeh, Zhehan Jia, Gino A. DiLabio, Michela Salamone, Massimo Bietti

The Journal of Organic Chemistry, 2025, 90, 15, 5195-5205

DOI: 10.1021/acs.joc.5c00092

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