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Results: 263

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

Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, Davide Tiana, Julia Contreras-Garcia, Pedro Salvador
Effective Oxidation State Analysis for Solids
J. Chem. Theory Comput., 2025, 21, 7075-7086
DOI: 10.1021/acs.jctc.5c00482
OpenAccess: Link
Keywords: Chemical bonding, Method development, Real-space analysis

Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues
J. Org. Chem., 2025, 28, 9743–9756
10.1021/acs.joc.5c00578
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, 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

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

Celine Nieuwland, MichielJ. van Well, Laia Guillaumes, Anna de Vey Mestdagh, Lianne Dekker, Cynthia Nieuweboer, Sílvia Simon, Célia Fonseca Guerra
DNA base pairs: the effect of the aromatic ring on the strength of the Watson–Crick hydrogen bonding
Org. Biomol. Chem., 2025, 23, 9972-9979
DOI: 10.1039/D5OB00819K
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemical bonding, Computational chemistry, Non-covalent interactions