Publications

More filters

Results: 322

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

A. Vidal-López, S. Posada-Pérez, M. Solà, Poater A, V. D’ Elia
The importance of the bite angle of Metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions
GreenChE, 2022, 3, 180-187
DOI: 10.1016/j.gce.2021.12.010
Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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

Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, JesúsAntonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater
Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO₂ to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theore
J. Org. Chem., 2022, 87, 2873-2886
DOI: 10.1021/acs.joc.1c02770
Keywords: Catalysis, Chemical bonding, Cycloaddition

Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C₆₀ : A Computational Study
J. Org. Chem., 2022, 87, 5149–5157
DOI: 10.1021/acs.joc.1c03116
Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

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

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