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Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria
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
s-Tetrazine as a New Binding Unit in Molecular Recognition of Anions

Garau Rosselló, Carolina; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
Predicting experimental complexation-induced changes in 1H NMR chemical shift for complexes between Zinc-porphyrins and Amines using the ab inito GIAO-HF methodology

Gomila, Rosa María; Quiñonero Santiago, David; Rotger Pons, María del Carmen; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
Anion-pi Interactions: Must the Aromatic Ring Be Electron Deficient?

Garau Rosselló, Carolina; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere maria
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
Squaramido-Based Receptors : Applicability of Molecular Interaction Potential to Molecular Recognition of Polyalkylammonium Compounds

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Tomàs, Salvador; Suñer, Guillem A.; Morey Salvà, Jeroni; Costa Torres, 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
Cation-pi versus anion-pi interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features

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