Publications

More filters

Results: 1752

Pedro Pauletto, Marco Bortoli, FolorunshoOmage Bright, CássiaPereira Delgado, PabloAndrei Nogara, Laura Orian, JoãoBatistaTeixeira da Rocha
In silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway
Journal of Biomolecular Structure and Dynamics
, 2022, [], 1-14

DOI: 10.1080/07391102.2022.2148124
OpenAccess: –
Keywords: Computational chemistry

Arash Shams, Mohammadreza Mehdizadeh, HamidReza Teimoury, Mehrsa Emami, SeyedAmin Mirmohammadi, Samahe Sadjadi, Eduard Bardají, Albert Poater, Naeimeh Bahri-Laleh
Effect of the pore architecture of Ziegler-Natta catalyst on its behavior in propylene/1-hexene copolymerization
Journal of Industrial and Engineering Chemistry, 2022, 116, 359-370
DOI: 10.1016/j.jiec.2022.09.026
OpenAccess: –
Keywords: Catalysis, Organometallics, Sustainable Catalysis

Saleh Yousefi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh, Mehrsa Emami, Samahe Sadjadi, Seyed Amin Mirmohammadi, Michele Tomasini, Eduard Bardají, Albert Poater
An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions
Journal of Molecular Liquids, 2022, [], 120381-
DOI: 10.1016/j.molliq.2022.120381
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

AbdulRajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, JasonJ. Pajski, Gulshan Vajiha, Ayesha Kumar, Albert Mateen, Miquel Poater, Mohit Solà, Luigi Chawla
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Journal of Molecular Liquids, 2022, 367, 120558-
DOI: 10.1016/j.molliq.2022.120558
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory

MdBin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater
Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles
Mol. Catal., 2022, 518, 112090
DOI: 10.1016/j.mcat.2021.112090
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Anna Pla-Quintana, Anna Roglans
The Choice of Rhodium Catalysts in [2+2+2] Cycloaddition Reaction: A Personal Account
Molecules, 2022, 27, 1332
DOI: 10.3390/molecules27041332
OpenAccess: –
Keywords: Catalysis, Cycloaddition

O. A. Stasyuk, A. J. Stasyuk, M. Solà, A. A. Voityuk
Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions
Nanoscale Adv., 2022, 4, 2180-2188
DOI: 10.1039/D2NA00150K
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Ernest Ubasart, Irene Mustieles Marin, JuanManuel Asensio, Gabriel Mencia, ÁngelaM. López-Vinasco, Cristina García-Simón, Iker del Rosal, Romuald Poteau, Bruno Chaudret, Xavi Ribas
Supramolecular nanocapsules as two-fold stabilizers of outer-cavity sub-nanometric Ru NPs and inner-cavity ultra-small Ru clusters
Nanoscale Horiz., 2022, 7, 607-615
DOI: 10.1039/D1NH00677K
OpenAccess: –
Keywords: Catalysis, Confined space, Nanocages, Supramolecular chemistry

Chuanlong Wang, Akila C. Thenuwara, Jianmin Luo, Pralav P. Shetty, Matthew T. McDowell, Haoyu Zhu, Sergio Posada-Pérez, Hui Xiong, Geoffroy Hautier, Weiyang Li
Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions
Nat Commun, 2022, 13, 4934
DOI: 10.1038/s41467-022-32606-4
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry

Miquel Solà
Aromaticity rules
Nat. Chem., 2022, 14, 585-590
DOI: 10.1038/s41557-022-00961-w
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization