Results: 13
Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2023, [], 155822-
DOI: 10.1016/j.apsusc.2022.155822Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer
Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094gKeywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Sergio Posada-Pérez, Miquel Solà, Albert Poater
Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review
Catalysts, 2023, 13, 305-
DOI: 10.3390/catal13020305Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, [], ASAP-
DOI: 10.1002/chem.202300193Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms
Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria
Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups
Org. Chem. Front., 2023, 10, 42-53
DOI: 10.1039/D2QO01434CKeywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable Catalysis
Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, e6850
DOI: 10.1002/aoc.6850Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry
Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355jKeywords: 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.2021.12.010Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis
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.1c02770Keywords: Catalysis, Chemical bonding, Cycloaddition
Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J. Polym. Res., 2022, 29, 197
DOI: 10.1007/s10965-022-03050-1Keywords: Catalysis, Density Functional Theory