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Showing 9 out of a total of 19 results. (0.007 seconds)

Now showing items 11-19 of 19

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
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
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
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
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
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
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
Energetic vs synergetic stability: a theoretical study

Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, Antonio; Alkorta, Ibon; Deyà Serra, Pere Maria; Elguero, J.
Interplay between cation-pi and hydrogen bonding interactions: Are non-additivity effects additive?

Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria

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