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2025

Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase

Authors: Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borràs, Yi-Ling Du, Katherine S. Ryan

Nature Catalysis, 2025, 8, 3, 207-217

DOI: 10.1038/s41929-024-01280-8

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations

Authors: Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu

Journal of Biomolecular Structure and Dynamics, 2025, 43, 17, 10220-10237

DOI: 10.1080/07391102.2025.2458328

Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

Characterization of σ and π reaction channels in hydrogen atom transfer reactions

Authors: Faiza Ahsan, Mursaleem Ansari, Johannes E.M.N. Klein, Marcel Swart

Journal of Inorganic Biochemistry, 2025, 272, 112989

DOI: 10.1016/j.jinorgbio.2025.112989

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Challenges in olefin metathesis: past, present and future

Authors: Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan, Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827

DOI: 10.1016/j.ccr.2025.216827

Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

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

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

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

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

Capturing electronic substituent effect with effective atomic orbitals

Authors: Gerard Comas-Vilà, Pedro Salvador

Physical Chemistry Chemical Physics, 2025, 27, 20, 10482-10491

DOI: 10.1039/d5cp01299f

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

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion

Authors: Victor A. Lucas-Rosales, Miguel A. Vázquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla

Organic Chemistry Frontiers, 2025, 12, 19, 5146-5156

DOI: 10.1039/d5qo01081k

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

Towards the activity of twisted acyclic amides

Authors: Michele Tomasini, Lucia Caporaso, Michal Szostak, Albert Poater

RSC Advances, 2025, 15, 11, 8207-8212

DOI: 10.1039/d5ra00229j

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Predictive Chemistry, Reaction mechanisms

Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT

Authors: Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater

Dalton Transactions, 2025, 54, 4, 1655-1664

DOI: 10.1039/d4dt03182b

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

A superior and accessible cavitand receptor for the binding of monoterpenes and sesquiterpenes in water

Authors: Hugo Marchi Luciano, Ricard López-Coll, Rubén Álvarez-Yebra, Agustí Lledó

Organic Chemistry Frontiers, 2025, 12, 7, 2266-2272

DOI: 10.1039/d5qo00161g

Keywords: Computational chemistry, Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition

Authors: Ricard López-Coll, Agustí Lledó

Organic Chemistry Frontiers, 2025, 12, 21, 5985-5991

DOI: 10.1039/d5qo00922g

Keywords: Computational chemistry, Confined space, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds

Authors: Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, Marisa A. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb

Chemical Science, 2025, 16, 10, 4537-4548

DOI: 10.1039/d4sc08610d

Keywords: Computational chemistry, Spectroscopy

2024

Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach

Authors: AmirMohammad Mansouri, Nona Ghasemi Hamedani, Chen Zou, Saber Mousavi, Hossein Ali Khonakdar, Naeimeh Bahri‐Laleh, Montserrat Rodríguez‐Pizarro, Artur Brotons‐Rufes, Sergio Posada‐Pérez, Albert Poater

Chemistry – A European Journal, 2024, 30, 54

DOI: 10.1002/chem.202401926

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry