Publications

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Results: 2005

Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart
Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity
J. Phys. Chem. C, 2025, 129, 638-647
DOI: 10.1021/acs.jpcc.4c06121
OpenAccess: Link
Keywords: Computational chemistry, Nanomaterials, Spectroscopy

Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà;, Albert Poater, Sergio Posada-Pérez
Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals^‡
J. Phys. Chem. C, 2025, 129, 8075-8085
DOI: 10.1021/acs.jpcc.4c08038
OpenAccess: –
Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable Catalysis

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, Valentín G. Baonza, Mercedes Taravillo, Álvaro Lobato
Chemical Tuning of the Electronic Structure in Diruthenium Compounds
J. Phys. Chem. Lett., 2025, 16, 10000-10008
DOI: 10.1021/acs.jpclett.5c02176
OpenAccess: –
Keywords: Joint Exp-Comp, Spectroscopy, Supramolecular chemistry

Kyriaki Gennaiou, Arnau Call, Nikos Siakavaras, Miquel Costas, Alexandros L. Zografos
Catalytic Dioxygen Activation Using a Diketopiperazine and a Manganese Catalyst for Selective C(sp³ )–H Oxidation
JACS Au, 2025, 5, 4106-4113
DOI: 10.1021/jacsau.5c00759
OpenAccess: Link
Keywords: Homogeneous catalysis, Method development, Oxidation, Regioselectivite functionalization

Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu
Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations
Journal of Biomolecular Structure and Dynamics, 2025, 43, 10220-10237
DOI: 10.1080/07391102.2025.2458328
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

Julian L. Wissner, Max-Philipp Fischer, Wendy Escobedo-Hinojosa, Jan Klenk, Bettina M. Nestl, Jan Seeger, Anibal Cuetos, Gideon Grogan, Javier Iglesias-Fernández, Sílvia Osuna, Gloria Saab-Rincón, Bernhard Hauer
Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production
Journal of Biotechnology, 2025, 407, 12-21
DOI: 10.1016/j.jbiotec.2025.07.019
OpenAccess: Link
Keywords: Enzyme design

Sandra Codony, Beatrice Jora, Miriam Santos-Caballero, Qiongju Qiu, Carla Calvó-Tusell, Celia Escriche, AndreeaL. Turcu, Filippo Prischi, Clara Bartra, Cristina Val, Christophe Morisseau, Belén Pérez, Andrea Bertran-Mostazo, Sílvia Osuna, Rubén Corpas, Christian Griñán-Ferré, Carles Galdeano, M.Isabel Loza, Mercè Pallàs, Coral Sanfeliu, BruceD. Hammock, José Brea, Ferran Feixas, MariaR. Conte, EnriqueJ. Cobos, Santiago Vázquez
Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors:in vivo efficacy in a murine model of chemotherapy-induced neuropathic pain
Journal of Enzyme Inhibition and Medicinal Chemistry, 2025, 40, 2574990
DOI: 10.1080/14756366.2025.2574990
OpenAccess: Link
Keywords: Enzyme design

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