Publications

Fast filter by year:

More filters

Results: 18

Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que
Million-Fold Activation of C–H Bonds by Fluorinated Nonheme FeIV ═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot
ACS Catal., 2025, [], 17361-17372
DOI: 10.1021/acscatal.5c04331
OpenAccess: Link
Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Marika Di Berto Mancini, C. Maurits de Roo, AndyS. Sardjan, Ronald Hage, Giorgio Olivo, Osvaldo Lanzalunga, Marcel Swart, Wesley R. Browne
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+
ACS Catal., 2025, 15, 7482-7495
DOI: 10.1021/acscatal.5c00706
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez
Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions
Applied Surface Science, 2025, 698, 163050-
DOI: 10.1016/j.apsusc.2025.163050
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Nicolas Joly, Clara Mauclaire, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Dehydrogenative Coupling Reaction for the Synthesis of 5‐ and 6‐Heterocyclic Derivatives Catalyzed by Earth‐Abundant Metal‐Based Complexes
Asian J Org Chem, 2025, 14, e202400728
DOI: 10.1002/ajoc.202400728
OpenAccess: –
Keywords: Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla Quintana, AntonJ Stasyuk, Yoko Yamakoshi, Miquel Solà
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Chem. Sci., 2025, 16, 2673-2681
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Patrick M. Crossland, Bittu Chandra, Saikat Banerjee, Chase S. Abelson, Yisong Guo, Marcel Swart, Lawrence Que
Mimicking sMMOH chemistry: trapping the Sc3+ -bound nonheme FeIII –O–O–FeIII adduct prior to its conversion into an FeIV 2 (μ-O)2 core
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/d5sc05667e
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy, Spin states

Lukas Naimovicius, Manvydas Dapkevičius, Edvinas Radiunas, Mila Miroshnichenko, Gediminas Kreiza, Carles Alcaide, Paulius Baronas, Yoichi Sasaki, Nobuhiro Yanai, Nobuo Kimizuka, Andrew Brian Pun, Miquel Solà, Pankaj Bharmoria, Karolis Kazlauskas, Kasper Moth-Poulsen
Enhancing the Statistical Probability Factor in Triplet-Triplet Annihiltaion Photon Upconversion via TIPS Functionalization
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/d5sc05248c
OpenAccess: Link
Keywords: Excited states, Joint Exp-Comp, Non-covalent interactions, Photovoltaic materials, Spin states

Ping Zhang, Hongyuan Ren, Zhaofeng Sun, Hou-Ji Cao, Deshuang Tu, Chang-Sheng Lu, Jordi Poater, Miquel Solà, Hong Yan
Facile and regioselective B–H bond functionalization of carboranes via cage···I(III) interaction
Chinese Chemical Letters, 2025, [], 111617-
DOI: 10.1016/j.cclet.2025.111617
OpenAccess: –
Keywords: Aromaticity, Joint Exp-Comp, Oxidation, Regioselectivite functionalization

Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart
Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii )–OOH complex to yield a formal Fe(v )=O intermediate
Dalton Trans., 2025, 54, 14566-14577
DOI: 10.1039/d5dt01477h
OpenAccess: Link
Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Next

1 2


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):