Publications

Authors: Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater

Dalton Transactions, 2025, 54, 4, 1655-1664

DOI: 10.1039/d4dt03182b

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

2024

From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra

Authors: Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito

Inorganic Chemistry, 2024, 63, 39, 18251-18262

DOI: 10.1021/acs.inorgchem.4c03139

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

Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach

Authors: AmirMohammad Mansouri, Nona Ghasemi Hamedani, Chen Zou, Saber Mousavi, Hossein Ali Khonakdar, Naeimeh Bahri‐Laleh, Montserrat Rodríguez‐Pizarro, Artur Brotons‐Rufes, Sergio Posada‐Pérez, Albert Poater

Chemistry – A European Journal, 2024, 30, 54

DOI: 10.1002/chem.202401926

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals

Authors: Gerard Comas‐Vilà, Pedro Salvador

ChemPhysChem, 2024, 25, 18

DOI: 10.1002/cphc.202400582

Keywords: Chemical bonding, Ligand design, Real-space analysis

Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes

Authors: Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater

The Journal of Physical Chemistry C, 2024, 128, 36, 14961-14971

DOI: 10.1021/acs.jpcc.4c03830

Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Couple-close construction of non-classical boron cluster-phosphonium conjugates

Authors: Zhaofeng Sun, Jibo Zong, Hongyuan Ren, Changsheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Zhuangzhi Shi, Hong Yan

Nature Communications, 2024, 15, 1

DOI: 10.1038/s41467-024-51506-3

Keywords: Aromaticity, Chemical bonding, Cross-coupling reactions, Joint Exp-Comp, Non-covalent interactions

Decoding Coordination Geometry Enforcement in Metallo-supramolecular Polymer Networks from Macroscopic Rheological Signatures

Authors: Mostafa Ahmadi, Albert Poater, Sebastian Seiffert

Macromolecules, 2024

DOI: 10.1021/acs.macromol.4c01380

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

Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions

Authors: Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, Valentín G. Baonza, Mercedes Taravillo, Álvaro Lobato

Advanced Science, 2024, 11, 25

DOI: 10.1002/advs.202401293

Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

From Stilbenes to carbo‐Stilbenes: an Encouraging Prospect

Authors: Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin

Chemistry – A European Journal, 2024, 30, 26

DOI: 10.1002/chem.202400451

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

APOST-3D: Chemical concepts from wavefunction analysis

Authors: P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer

The Journal of Chemical Physics, 2024, 160, 17

DOI: 10.1063/5.0206187

Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer

Authors: Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, Albert Poater, Montserrat Rodríguez-Pizarro, Belén Albela

Inorganics, 2024, 12, 6, 155

DOI: 10.3390/inorganics12060155

Keywords: Chemical bonding, Computational chemistry, Excited states, Sustainable catalysis

[K2(Bi@Pd12@Bi20)]4–: An Endohedral Inorganic Fullerene with Spherical Aromaticity

Authors: Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun

Journal of the American Chemical Society, 2024, 146, 20, 14166-14173

DOI: 10.1021/jacs.4c03024

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels

Authors: Mostafa Ahmadi, Gerard Pareras, Md Bin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert

Chemistry of Materials, 2024, 36, 7, 3345-3358

DOI: 10.1021/acs.chemmater.4c00037

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry

Rhenium Alkyne Catalysis: Sterics Control the Reactivity

Authors: Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater

Inorganic Chemistry, 2024, 63, 13, 5842-5851

DOI: 10.1021/acs.inorgchem.3c04235

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

Chemical dealcoholation of MgCl2·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts

Authors: Reza Bazvand, Naeimeh Bahri‐Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater

Applied Organometallic Chemistry, 2024, 38, 3

DOI: 10.1002/aoc.7300

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable catalysis

Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity

Authors: Michał Michalak, Paweł Czerwiński, Katarzyna Śniady‐Maciążek, Szymon Musioł, Oksana Danylyuk, Michał Wierzbicki, Michele Tomasini, Albert Poater

Chemistry – A European Journal, 2024, 30, 13

DOI: 10.1002/chem.202303241

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases: Unravelling the Dichotomy

Authors: Lucas de Azevedo Santos, Daniel E. Trujillo‐González, J. Oscar C. Jiménez‐Halla, F. Matthias Bickelhaupt, Miquel Solà

Chemistry – A European Journal, 2024, 30, 8

DOI: 10.1002/chem.202303185

Keywords: Chemical bonding

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