Publications

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Results: 1998

Faiza Ahsan, Mursaleem Ansari, Johannes E. M. N. Klein, Marcel Swart
Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Journal of Inorganic Biochemistry, 2025, 272, 112989-
DOI: 10.1016/j.jinorgbio.2025.112989
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

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
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

ZahraIzadi Kahkeshi, Mehdi Nekoomanesh Haghighi, Massimo Christian D’Alterio, Somayyeh SadatAfi Kheljani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Albert Poater
How ionic liquid composition affect Raffinate 1 polymerization in a cationic system?
Journal of Molecular Liquids, 2025, 437, 128569-
DOI: 10.1016/j.molliq.2025.128569
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Reaction mechanisms

Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater
Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization
Journal of Polymer Science, 2025, 63, 1580-1591
DOI: 10.1002/pol.20241109
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

Mostafa Ahmadi, Josep Duran, Albert Poater
Tuning Connectivity in a Three-Component Assembly of Metal–Organic Cage-Cross-Linked Polymer Networks
Macromolecules, 2025, 58, 11703-11717
DOI: 10.1021/acs.macromol.5c02021
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borrás, Yi-Ling Du, Katherine S. Ryan
Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase
Nat Catal, 2025, 8, 207-217
DOI: 10.1038/s41929-024-01280-8
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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, SarahL. J. Michel, Yunfang Yang, Xiongyi Huang
Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction
Nat Catal, 2025, 8, 635-644
DOI: 10.1038/s41929-025-01350-5
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Niayesh Zarifi, Pooja Asthana, Hiva Doustmohammadi, Cindy Klaus, Janet Sanchez, Serena E. Hunt, RojoV. Rakotoharisoa, Sílvia Osuna, James S. Fraser, Roberto A. Chica
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
Nat Commun, 2025, 16, 8662
DOI: 10.1038/s41467-025-63802-7
OpenAccess: Link
Keywords: Enzyme design

Sílvia Osuna, Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, … , Martin Zacharias & Modesto Orozco
The need to implement FAIR principles in biomolecular simulations
Nat Methods, 2025, 22, 641-645
10.1038/s41592-025-02635-0