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Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles

Casasnovas Parera, Rodrigo; Ortega Castro, Joaquín; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Simultaneous interaction of tetrafluoroethene with anions and hydrogen-bond donors: a cooperativity study

Alkorta, Ibon; Blanco, Fernando; Elguero, José; Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Monitoring of 7Be and gross beta in particulate matter of surface air from Mallorca Island, Spain

Rodas Ceballos, Melisa Alejandra; Borrás López, Antonio; Gomila, Esteve; Estela Ripoll, José Manuel; Cerdà Martín, Víctor; Ferrer Trovato, Laura Daniela
Ab Initio Investigations of Lithium Insertion in Boron and Nitrogen-Doped Single-Walled Carbon Nanotubes

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Garau Rosselló, Carolina; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
Theoretical ab initio study of the interplay between hydrogen bonding, cation-pi and pi-pi interactions

Estarellas Martín, Carolina; Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Supramolecular self-assembly of M-IDA complexes involving lone pair center dot center dot center dot pi interactions: crystal structures, Hirshfield surface analysis, and DFT calculations [H(2)IDA =iminodiacetic acid, M = Cu(II), Ni(II)]

Seth, Saikat Kumar; Saha, Indranil; Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Kar, Tanusree; Mukhopadhyay, Subrata
Coordination complexes exhibiting anion-pi interactions: synthesis, structure and theoretical studies

Barrios, Leoní A.; Aromi, Guillem; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Gámez, Patrick; Roubeau, Olivier; Shotton, Elizabeth J.; Teat, Simon J.
Supramolecular assemblies involving anion-pi and lone pair-pi interactions: experimental observation and theoretical analysis

Das, Amrita; Choudhury, Somnath Ray; Estarellas Martín, Carolina; Dey, Biswajit; Frontera Beccaria, Antonio; Hemming, Joanna; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata
Analysis of the contribution of the pi-acidity of the s-tetrazine ring in the crystal packing of coordination polymers

Seth, Piya; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Massera, Chiara; Gamez, Patrick; Ghosh, Ashutosh
Cation-pi versus Anion-pi interactions: a complete pi-orbital analysis

Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria

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