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Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà
Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids
Eur J Org Chem, 2025, 28, e202500376
DOI: 10.1002/ejoc.202500376
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Maryana Nadirova, Łukasz Grzesiński, Artur Brotons‐Rufes, Albert Poater, Anna Kajetanowicz, Karol Grela
Testing Differently Substituted Quinoxaline‐2,3‐Dithiolate Ligands inZ ‐Stereoretentive Olefin Metathesis Leading to Pheromone of Rice Yellow Stem Borer (Scirpophaga incertulas )
Euro J Lipid Sci & Tech, 2025, 127, e70012
DOI: 10.1002/ejlt.70012
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater
Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis
Inorg. Chem., 2025, 64, 12755-12761
DOI: 10.1021/acs.inorgchem.5c01666
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Gerard Comas-Vilà, Pedro Salvador
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes
Inorg. Chem., 2025, 64, 15437-15447
DOI: 10.1021/acs.inorgchem.5c01523
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis, Spectroscopy

Artur Brotons-Rufes, Sergio Posada-Pérez, Steven T. Diver, Albert Poater
Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?
Inorg. Chem., 2025, 64, 19485-19496
DOI: 10.1021/acs.inorgchem.5c03590
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Organometallics, Reaction mechanisms

Gerrit-Jan Linker, Marcel Swart, PietTh. van Duijnen
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Int J of Quantum Chemistry, 2025, 125, e70032
DOI: 10.1002/qua.70032
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

O. A. Stasyuk, G. George, C. Curutchet, F. Plasser, A. J. Stasyuk
The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality?
J Comput Chem, 2025, 46, e70283
DOI: 10.1002/jcc.70283
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

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

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