Publications

Authors: Daniel E. Trujillo‐González, Gerardo González‐García, Trevor A. Hamlin, F. Matthias Bickelhaupt, Holger Braunschweig, J. Oscar C. Jiménez‐Halla, Miquel Solà

European Journal of Inorganic Chemistry, 2023, 26, 9

DOI: 10.1002/ejic.202200767

Keywords: Chemical bonding, Computational chemistry

Density functional investigation of the interaction of H2O with spinel Li1-xMn2O4 surfaces: Implications for aqueous Li-ion batteries

Authors: Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà

Applied Surface Science, 2023, 612, 155822

DOI: 10.1016/j.apsusc.2022.155822

Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes

Authors: Mostafa Ahmadi, Albert Poater, Sebastian Seiffert

Macromolecules, 2023, 56, 4, 1390-1401

DOI: 10.1021/acs.macromol.2c02046

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

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions

Authors: Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

The Journal of Physical Chemistry A, 2023, 127, 7, 1760-1774

DOI: 10.1021/acs.jpca.2c08061

Keywords: Chemical bonding, Method development

Facile Construction of New Hybrid Conjugation via Boron Cage Extension

Authors: Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan

Journal of the American Chemical Society, 2023, 145, 6, 3577-3587

DOI: 10.1021/jacs.2c12526

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization

Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o‐Carboryne as o‐Carborene

Authors: Jordi Poater, Clara Viñas, Sílvia Escayola, Miquel Solà, Francesc Teixidor

Chemistry – A European Journal, 2023, 29, 69

DOI: 10.1002/chem.202302448

Keywords: Aromaticity, Chemical bonding, Organometallics

Predictive catalysis: a valuable step towards machine learning

Authors: Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater

Trends in Chemistry, 2023, 5, 12, 935-946

DOI: 10.1016/j.trechm.2023.10.005

Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator

Authors: Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater

Journal of Molecular Liquids, 2023, 391, 123373

DOI: 10.1016/j.molliq.2023.123373

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Sustainable catalysis

Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations

Authors: Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez

Polymers, 2023, 15, 23, 4476

DOI: 10.3390/polym15234476

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

Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts

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

Journal of Molecular Structure, 2023, 1291, 136098

DOI: 10.1016/j.molstruc.2023.136098

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

Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster

Authors: Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà

Journal of the American Chemical Society, 2023, 145, 41, 22527-22538

DOI: 10.1021/jacs.3c07335

Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Cage‐size effects on the encapsulation of P2 by fullerenes

Authors: Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada

Journal of Computational Chemistry, 2023, 44, 3, 268-277

DOI: 10.1002/jcc.26884

Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

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