Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries

Authors: George, Gibu, Brotons-Rufes, Artur, Poater, Albert, Solà, Miquel, Posada-Pérez, Sergio

Source: In Journal of Power Sources 1 January 2025 625

Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface

Authors: George, Gibu ^a, Sharapa, Dmitry I. ^b, Stasyuk, Anton J. ^a, Poater, Albert ^a, Solà, Miquel ^{a, ⁎⁎}, Posada-Pérez, Sergio ^{a, ⁎}

Source: In Solar Energy Materials and Solar Cells May 2025 283

The application of aromaticity and antiaromaticity to reaction mechanisms

Authors: Zhu, Qin, Chen, Shuwen, Chen, Dandan, Lin, Lu, Xiao, Kui, Zhao, Liang, Solà, Miquel, Zhu, Jun

Source: In Fundamental Research November 2023 3(6):926-938

Density functional investigation of the interaction of H2O with spinel Li1-xMn2O4 surfaces: Implications for aqueous Li-ion batteries

Authors: George, Gibu ^a, Posada-Pérez, Sergio ^{a, ⁎}, Poater, Albert ^a, Solà, Miquel ^a

Source: In Applied Surface Science 1 March 2023 612

Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study

Authors: Shaikh, Abdul Rajjak ^{a, ⁎}, Posada-Pérez, Sergio ^b, Brotons-Rufes, Artur ^{a, b}, Pajski, Jason J. ^{a, c}, Vajiha ^{a, d}, Kumar, Gulshan ^{a, e}, Mateen, Ayesha ^{a, f}, Poater, Albert ^{b, ⁎}, Solà, Miquel ^b, Chawla, Mohit ^{g, ⁎}, Cavallo, Luigi ^{g, ⁎}

Source: In Journal of Molecular Liquids 1 December 2022 367 Part B

The Coulomb Hole of the Ne atom

Authors: Rodríguez-Mayorga, Mauricio, Ramos-Cordoba, Eloy, Lopez, Xabier, Solà, Miquel, Ugalde, Jesus M., Matito, Eduard

Source: ChemistryOpen 8, 411 (2019)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1712.01789

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Authors: Vidal-López, Anna, Posada-Pérez, Sergio, Solà, Miquel, D'Elia, Valerio, Poater, Albert

Source: In Green Chemical Engineering June 2022 3(2):180-187

Bonding Description of the Harpoon Mechanism

Authors: Rodriguez-Mayorga, Mauricio, Ramos-Cordoba, Eloy, Salvador, Pedro, Sola, Miquel, Matito, Eduard

Source: Mol. Phys. 114, 1345 (2016)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1510.07687

The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

Authors: Luque-Urrutia, Jesús A., Solà, Miquel ^*, Poater, Albert ^*

Source: In Catalysis Today 1 December 2020 358:278-283

The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

Authors: Garcia-Borràs, Marc, Luis, Josep M., Solà, Miquel, Osuna, Sílvia

Source: In Inorganica Chimica Acta 1 November 2017 468:38-48

Designing potentially singlet fission materials with an anti-Kasha behaviour.

Authors: Pino-Rios, Ricardo, Báez-Grez, Rodrigo, Szczepanik, Dariusz W., Solá, Miquel

Source: Physical Chemistry Chemical Physics (PCCP); 6/7/2024, Vol. 26 Issue 21, p15386-15392, 7p

Six questions on topology in theoretical chemistry

Authors: Ayers, Paul L., Boyd, Russell J., Bultinck, Patrick, Caffarel, Michel, Carbó-Dorca, Ramon, Causá, Mauro, Cioslowski, Jerzy, Contreras-Garcia, Julia, Cooper, David L., Coppens, Philip, Gatti, Carlo, Grabowsky, Simon, Lazzeretti, Paolo, Macchi, Piero, Martín Pendás, Ángel, Popelier, Paul L.A., Ruedenberg, Klaus, Rzepa, Henry, Savin, Andreas, Sax, Alexander, Schwarz, W.H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà, Miquel, Tsirelson, Vladimir

Source: In Computational and Theoretical Chemistry 1 February 2015 1053:2-16

Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices

Authors: Feixas, Ferran, Rodríguez-Mayorga, Mauricio, Matito, Eduard, Solà, Miquel

Source: In Computational and Theoretical Chemistry 1 February 2015 1053:173-179

Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation

Authors: Torres, Òscar, Roglans, Anna, Pla-Quintana, Anna, Luis, Josep M., Solà, Miquel

Source: In Journal of Organometallic Chemistry 1 October 2014 768:15-22

Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts

Authors: Poater, Albert, Falivene, Laura, Cavallo, Luigi, Llobet, Antoni, Rodríguez, Montserrat, Romero, Isabel, Solà, Miquel

Source: In Chemical Physics Letters 9 July 2013 577:142-146

Aromatic properties of 8-hydroxyquinoline and its metal complexes

Authors: Zborowski Krzysztof, Solá Miquel, Poater Jordi, Proniewicz Leonard

Source: Open Chemistry, Vol 11, Iss 5, Pp 655-663 (2013)

Subject Terms: 8-hydroxyquinoline, aromaticity, chelatocomplexes, chelatoaromaticity, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2391-5420

Access URL: https://doaj.org/article/3ebc1458f8314a5798734ee1a806ce91

Organomagnesium clusters: Structure, stability, and bonding in archetypal models

Authors: Jiménez-Halla, J. Oscar C., Bickelhaupt, F. Matthias, Solà, Miquel

Source: In Journal of Organometallic Chemistry 2011 696(25):4104-4111

Spin-state splittings of iron(II) complexes with trispyrazolyl ligands

Authors: Güell, Mireia, Solà, Miquel, Swart, Marcel

Source: In Polyhedron 2010 29(1):84-93

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Authors: Matito, Eduard, Solà, Miquel

Source: In Coordination Chemistry Reviews 2009 253(5):647-665

8 - The electron density of delocalized bonds (EDDBs) as a measure of local and global aromaticity

Authors: Szczepanik, Dariusz W., Solà, Miquel

Source: In Aromaticity 2021:259-284