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Results: 58

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

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

Juan Chen, AndyS. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne
Generation of [(N4Py)Fe(IV)═O]²⁺ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]⁺
Inorg. Chem., 2025, 64, 9408-9417
DOI: 10.1021/acs.inorgchem.4c05172
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu
Neutral All-Metal σ-Aromaticity in a Rhombic Cluster
J. Am. Chem. Soc., 2025, 147, 14769-14776
DOI: 10.1021/jacs.5c03828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz
Hexaphenyl-1,2-Diphosphonium Dication [Ph₃ P–PPh₃ ]²⁺ : Superacid, Superoxidant, or Super Reagent?
J. Am. Chem. Soc., 2025, 147, 15369-15376
DOI: 10.1021/jacs.5c01271
OpenAccess: Link
Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

Ya-Shan Huang, Hong-Lei Xu, Wen-Juan Tian, Zi-Sheng Li, Sílvia Escayola, Miquel Solà, Alvaro Muñoz-Castro, Zhong-Ming Sun
[Co₃ @Ge₆ Sn₁₈ ]^5– : A Giant σ-Aromatic Cluster Analogous to H₃ ⁺ and Li₃ ⁺
J. Am. Chem. Soc., 2025, 147, 9407-9414
DOI: 10.1021/jacs.4c16401
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

Manuel Buendía, Anton J. Stasyuk, Salvatore Filippone, Miquel Solà, Nazario Martín
All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes
Org. Chem. Front., 2025, 12, 1438-1443
DOI: 10.1039/D4QO02071E
OpenAccess: –
Keywords: Confined space, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. HessamM. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
ACS Cent. Sci., 2024, 10, 1054-1064
DOI: 10.1021/acscentsci.4c00120
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy