Publications

Authors: Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador, Dominik Munz

Journal of the American Chemical Society, 2025, 147, 18, 15369-15376

DOI: 10.1021/jacs.5c01271

Keywords: Chemical bonding, Joint Exp-Comp, Real-space analysis

Atomic Radii Derived From the Expectation Value r4$$ leftlangle {r}^4rightrangle $$

Authors: Gerrit‐Jan Linker, Marcel Swart, Piet Th. van Duijnen

International Journal of Quantum Chemistry, 2025, 125, 7

DOI: 10.1002/qua.70032

Keywords: Chemical bonding, Computational chemistry

Neutral All-Metal σ-Aromaticity in a Rhombic Cluster

Authors: Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu

Journal of the American Chemical Society, 2025, 147, 17, 14769-14776

DOI: 10.1021/jacs.5c03828

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Choline-based amino acid ionic liquids for CO2 capture

Authors: 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

Journal of Molecular Liquids, 2025, 424, 127084

DOI: 10.1016/j.molliq.2025.127084

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization

Authors: Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater

Journal of Polymer Science, 2025, 63, 7, 1580-1591

DOI: 10.1002/pol.20241109

Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst

Authors: Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater

Polymers, 2025, 17, 7, 845

DOI: 10.3390/polym17070845

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

[Co3@Ge6Sn18]5–: A Giant σ-Aromatic Cluster Analogous to H3+ and Li3+

Authors: Ya-Shan Huang, Hong-Lei Xu, Wen-Juan Tian, Zi-Sheng Li, Sílvia Escayola, Miquel Solà, Alvaro Muñoz-Castro, Zhong-Ming Sun

Journal of the American Chemical Society, 2025, 147, 11, 9407-9414

DOI: 10.1021/jacs.4c16401

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Nanocages

Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane

Authors: Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater

Beilstein Journal of Organic Chemistry, 2025, 21, 412-420

DOI: 10.3762/bjoc.21.29

Keywords: Aromaticity, Chemical bonding, Nanomaterials

Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles

Authors: Nerea Álvarez-Llorente, Anton J. Stasyuk, Alberto Diez-Varga, Sergio Ferrero, Miquel Solà, Héctor Barbero, Celedonio M. Álvarez

Organic Letters, 2025, 27, 1, 357-362

DOI: 10.1021/acs.orglett.4c04385

Keywords: Chemical bonding, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets

Authors: Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo

Cell Reports Physical Science, 2025, 6, 1, 102348

DOI: 10.1016/j.xcrp.2024.102348

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Aromaticity of all-metal clusters

Authors: Miquel Solà, Alvaro Muñoz-Castro

Chemical Communications, 2025, 61, 75, 14280-14291

DOI: 10.1039/d5cc03842a

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

Oxidation-induced double aromaticity in periodo-polycyclic hydrocarbons

Authors: Slađana Đorđević, Jordi Poater, Miquel Solà, Slavko Radenković

Chemical Science, 2025, 16, 22, 9920-9933

DOI: 10.1039/d4sc08696a

Keywords: Aromaticity, Chemical bonding, Oxidation

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