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Results: 13

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

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

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
A systematic study on the effect of co-catalysts composition on the performance of Ziegler-Natta catalyst in ethylene/1-butene co-polymerizations
Polymer, 2022, 261, 125423-
DOI: 10.1016/j.polymer.2022.125423
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

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