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Results: 338

Sandra Codony, Caterina Pont, Christian Griñán-Ferré, Ania Di Pede-Mattatelli, Carla Calvó-Tusell, Ferran Feixas, Sílvia Osuna, Júlia Jarné-Ferrer, Marina Naldi, Manuela Bartolini, MaríaIsabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, BruceD. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero
Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease
J. Med. Chem., 2022, 65, 4909-4925
DOI: 10.1021/acs.jmedchem.1c02150
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
J. Mol. Liq., 2022, 352, 118675
DOI: 10.1016/j.molliq.2022.118675
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

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
Keywords: Computational chemistry

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
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

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
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

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
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step
Org. Biomol. Chem., 2022, 20, 9330-9336
DOI: 10.1039/d2ob01587k
Keywords: Catalysis, Computational chemistry, Photochemistry, Predictive Chemistry, Reaction mechanisms