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2025

Supramolecular Length-Dependent Encapsulation of C90, C100, C120, and C130: a Shape-Selective Approach to Fullertube Purification

Authors: Valentina Iannace, Clara Sabrià, Riley D. Schmitt, Ferran Feixas, Steven Stevenson, Xavi Ribas

Journal of the American Chemical Society, 2025, 147, 40, 36079-36084

DOI: 10.1021/jacs.5c12991

Sexual Dysfunctions Associated with Proton Pump Inhibitors: Insights from VigiBase, the World Health Organization Pharmacovigilance Database

Authors: Salvatore Crisafulli, Francesco Ciccimarra, Fabio Scapini, Luca L’Abbate, Emmanuele A. Jannini, Maria Cristina De Martino, Elisa Giannetta, Jordi Mestres, Marco Tuccori, Gianluca Trifirò

Drug Safety, 2025

DOI: 10.1007/s40264-025-01626-6

Enhancing molecular property prediction through data integration and consistency assessment

Authors: Raquel Parrondo-Pizarro, Luca Menestrina, Ricard Garcia-Serna, Adrià Fernández-Torras, Jordi Mestres

Journal of Cheminformatics, 2025, 17, 1

DOI: 10.1186/s13321-025-01103-3

Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis

Authors: Tobias Vornholt, Peter Stockinger, Mojmír Mutný, Markus Jeschek, Bettina Nestl, Gustav Oberdorfer, Silvia Osuna, Jürgen Pleiss, Ditte Hededam Welner, Andreas Krause, Rebecca Buller, Thomas R. Ward

ACS Central Science, 2025, 11, 10, 1828-1838

DOI: 10.1021/acscentsci.5c00949

Million-Fold Activation of C–H Bonds by Fluorinated Nonheme FeIV═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot

Authors: Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que

ACS Catalysis, 2025, 15, 20, 17361-17372

DOI: 10.1021/acscatal.5c04331

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

A straightforward route to hexagonal-boron nitride fibers

Authors: Ping-Yuan Lee, Barbara M. Maciejewska, Mathew J. Cross, Chloe M. van Beek, Claire N. Brodie, Athul S. Bhaskaran, George T. Tebbutt, Ryan M. Schofield, Samuel J. Page, Ed Darnbrough, Marcel Swart, Andrew S. Weller, Nicole Grobert

Advanced Composites and Hybrid Materials, 2025, 8, 5

DOI: 10.1007/s42114-025-01418-7

Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity

Authors: Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart

The Journal of Physical Chemistry C, 2025, 129, 1, 638-647

DOI: 10.1021/acs.jpcc.4c06121

Keywords: Computational chemistry, Nanomaterials, Spectroscopy

10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV═O Complexes Over the S = 2 [(TQA)FeIV═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution

Authors: Abhishek Das, Nabhendu Pal, Jin Xiong, Victor G. Young, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2025, 147, 1, 292-304

DOI: 10.1021/jacs.4c10120

Keywords: High-valent metal complexes, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility

Authors: Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna

Chemistry – A European Journal, 2025, 31, 6

DOI: 10.1002/chem.202403747

Keywords: Biocatalysis, Enzyme design

Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method

Authors: Lucas Pagès, Gracjan Kurpik, Rosa Mollfulleda, Racha Abed Ali Abdine, Anna Walczak, Florian Monnier, Marcel Swart, Artur R. Stefankiewicz, Marc Taillefer

ChemSusChem, 2025, 18, 2

DOI: 10.1002/cssc.202401450

Keywords: Computational chemistry, Homogeneous catalysis, Sustainable catalysis

Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles

Authors: Nerea Álvarez-Llorente, Anton J. Stasyuk, Alberto Diez-Varga, Sergio Ferrero, Miquel Solà, Héctor Barbero, Celedonio M. Álvarez

Organic Letters, 2025, 27, 1, 357-362

DOI: 10.1021/acs.orglett.4c04385

Keywords: Chemical bonding, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries

Authors: Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Journal of Power Sources, 2025, 625, 235650

DOI: 10.1016/j.jpowsour.2024.235650

Keywords: Electron and energy transfer, Nanomaterials

COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets

Authors: Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo

Cell Reports Physical Science, 2025, 6, 1, 102348

DOI: 10.1016/j.xcrp.2024.102348

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

A comprehensive review of approaches, systems, and materials used in adsorption-based atmospheric water harvesting

Authors: Muhammad Ehtisham, Muhammad Saeed-Ul-Hassan, Albert Poater

Science of The Total Environment, 2025, 958, 177885

DOI: 10.1016/j.scitotenv.2024.177885

Keywords: Biomolecules and biomaterials, Nanomaterials, Sustainable catalysis, Translational research

Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study

Authors: Faiza Ahsan, Sehrish Sarfaraz, Khurshid Ayub

Materials Science in Semiconductor Processing, 2025, 185, 108995

DOI: 10.1016/j.mssp.2024.108995

Observation of shuttling on the one-second timescale in a [10]cycloparaphenylene/C 60 [2]catenane

Authors: Fabian M. Steudel, Clara Sabrià, Massimo Delle Piane, Ferran Feixas, Xavi Ribas, Giovanni M. Pavan, Max von Delius

Chemical Science, 2025, 16, 46, 21908-21916

DOI: 10.1039/d5sc05734e

Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii)–OOH complex to yield a formal Fe(v)O intermediate

Authors: Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart

Dalton Transactions, 2025, 54, 38, 14566-14577

DOI: 10.1039/d5dt01477h

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Mimicking sMMOH chemistry: trapping the Sc 3+ -bound nonheme Fe III –O–O–Fe III adduct prior to its conversion into an Fe IV 2 (μ-O) 2 core

Authors: Patrick M. Crossland, Bittu Chandra, Saikat Banerjee, Chase S. Abelson, Yisong Guo, Marcel Swart, Lawrence Que

Chemical Science, 2025, 16, 42, 19608-19613

DOI: 10.1039/d5sc05667e

Enhancing the statistical probability factor in triplet–triplet annihilation photon upconversion via TIPS functionalization

Authors: Lukas Naimovičius, Manvydas Dapkevičius, Edvinas Radiunas, Mila Miroshnichenko, Gediminas Kreiza, Carles Alcaide, Paulius Baronas, Yoichi Sasaki, Nobuhiro Yanai, Nobuo Kimizuka, Andrew B. Pun, Miquel Solà, Pankaj Bharmoria, Karolis Kazlauskas, Kasper Moth-Poulsen

Chemical Science, 2025, 16, 43, 20255-20264

DOI: 10.1039/d5sc05248c

Aromaticity of all-metal clusters

Authors: Miquel Solà, Alvaro Muñoz-Castro

Chemical Communications, 2025, 61, 75, 14280-14291

DOI: 10.1039/d5cc03842a

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

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