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Results: 188

Martí Gimferrer, Pedro Salvador
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms
J. Chem. Phys, 2023, 158, 234105
DOI: 10.1063/5.0142778
Keywords: Chemical bonding, Method development, Real-space analysis

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach
J. Chem. Theory Comput., 2023, 19, 3469–3485
DOI: 10.1021/acs.jctc.3c00143
Keywords: Chemical bonding, Method development, Real-space analysis

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
Keywords: Aromaticity, Chemical bonding, Excited states

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
J. Phys. Chem. A, 2023, 127, 1760-1774
DOI: 10.1021/acs.jpca.2c08061
Keywords: Chemical bonding, Method development

Samahe Sadjadi, Neda Abedian-Dehaghani, MajidM. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh
Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural
Journal of Molecular Liquids, 2023, 382, 121847-
DOI: 10.1016/j.molliq.2023.121847
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater
Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator
Journal of Molecular Liquids, 2023, 391, 123373-
DOI: 10.1016/j.molliq.2023.123373
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Sustainable Catalysis

Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts
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

Mostafa Ahmadi, Albert Poater, Sebastian Seiffert
Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes
Macromolecules, 2023, 56, 1390-1401
DOI: 10.1021/acs.macromol.2c02046
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Supramolecular chemistry

Hima P, Vageesh M, Michele Tomasini, Albert Poater, Raju Dey
Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation
Molecular Catalysis, 2023, 542, 113110-
DOI: 10.1016/j.mcat.2023.113110
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis


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