Publications

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Results: 4

Gibu George, Sergio Posada-Pérez
Interaction of C₆₀ with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C₆₀ in Surface Engineering
Chemistry A European J, 2024, 30, e202401283
DOI: 10.1002/chem.202401283
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry

Amir Mohammad Mansouri, NonaGhasemi Hamedani, Chen Zou, Saber Mousavi, HosseinAli Khonakdar, Naeimeh Bahri-Laleh, Montserrat Rodríguez-Pizarro, Artur Brotons-Rufes, Sergio Posada-Pérez, Albert Poater
Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach
Chemistry A European J, 2024, 30, e202401926
DOI: 10.1002/chem.202401926
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Hyunchul Oh, Nikolay Tumanov, Voraksmy Ban, Xiao Li, Bo Richter, Matthew R. Hudson, Craig M. Brown, GailN. Iles, Dirk Wallacher, Scott W. Jorgensen, Luke Daemen, Rafael Balderas-Xicohténcatl, Yongqiang Cheng, Anibal J. Ramirez-Cuesta, Michael Heere, Sergio Posada-Pérez, Geoffroy Hautier, Michael Hirscher, Torben R. Jensen, Yaroslav Filinchuk
Small-pore hydridic frameworks store densely packed hydrogen
Nat. Chem., 2024, 16, 809-816
DOI: 10.1038/s41557-024-01443-x
OpenAccess: Link
Keywords: Computational chemistry

Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization