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Showing 10 out of a total of 149 results. (0.008 seconds)

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RI-MP2 and MPWB1K Study of pi-Anion-pi' Complexes: MPWB1K Performance and Some Additivity Aspects

Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Russo, Nino; Deyà Serra, Pere Maria
Encapsulation of anions: Macrocyclic receptors based on metal coordination and anion-pi interactions

Frontera Beccaria, Antonio
Interplay between edge-to-face aromatic and hydrogen-bonding interactions

Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Anion Induced Formation of Supramolecular Associations Involving Lone pair-pi and Anion-pi Interactions in Co(II) Malonate Complexes: Experimental Observations, Hirshfeld Surface Analyses and DFT Studies

Manna, P.; Seth, S.K.; Das, A.; Hemming, J.; Prendergast, R.; Helliwell, M.; Choudhury, S.R.; Frontera Beccaria, Antonio; Mukhopadhyay, S.
Internal rotation in squaramide and related compounds. A theoretical ab initio study

Deyà Serra, Pere Maria; Frontera Beccaria, Antonio; Suñer, Guillem A.; Quiñonero Santiago, David; Garau Rosselló, Carolina; Costa Torres, Antonio; Ballester Balaguer, Pablo José
Predicting Experimental Complexation-Induced Changes in 1H-NMR Chemical Shifts for Complexes between metalloPorphyrins and ligands Using the ab-Initio/Giao-HF Methodology

Gomila Ribas, Rosa María; Quiñonero Santiago, David; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria a
Syntheses, crystal structures and density functional theoretical investigations of copper(II) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

Bhaumik, P. K.; Bauza Riera, Antonio; Frontera Beccaria, Antonio; Chattopadhyay, Shouvik
The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions

Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Mooibroek,Tiddo J.; Reedijk, Jan
Ab initio calculations on Zinc Porphirins Complexec to Amines. Geometrical Details and NMR Chemical Shifts

Gomila Ribas, Rosa Maria; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
Squaramide as a binding unit in molecular recognition

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Suñer, Guillem A.; Morey Salvà, Jeroni; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria

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