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Showing 10 out of a total of 17 results. (0.006 seconds)

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Radical cation (C(·+)-pi) and radical anion (A(·-)-pi) interactions with aromatic rings: energetic, orbitalic and spin density considerations

Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Theoretical and Crystallographic Study of edge-to-face aromatic interactions between pyridine moieties and benzene

Escudero, Daniel; Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
On the directionality of anion-pi interactions

Estarellas Martín, Carolina; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: structural characterization and theoretical investigation

Biswas, Saptarshi; Naiya, Subrata; Drew, Michael G.B.; Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Ghosh, Ashutosh
Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D, T) level of theory for evaluating the BSSE in ion-pi complexes

Estarellas Martín, Carolina; Lucas, Xavier; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Theoretical and Experimental Study of Cooperativity Effects in Noncovalent Interactions

Estarellas Martín, Carolina (Universitat de les Illes Balears, )
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
Cooperativity effects between non-covalent interactions: are they important for Z-DNA stability?

Escudero, Daniel; Estarellas Martín, Carolina; 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
Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine-fluorine noncovalent interactions.

Barceló Oliver, Miquel; Estarellas Martín, Carolina; García-Raso, Ángel; Terrón Homar, Ángel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Mata, Ignasi; Molins, Elies; Deyà Serra, Pere Maria

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