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Showing 10 out of a total of 55 results. (0.007 seconds)

Now showing items 41-50 of 55

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Interplay between cation-pi and hydrogen bonding interactions

Escudero, Daniel; Quiñonero Santiago, David; Frontera Beccaria, Antonio; 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
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
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
A Topological Analysis of Charge Density in Complexes between Derivatives of Squaric Acid and Ammonium Cation

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Garau Rosselló, Carolina; Costa Torres, Antonio; Deyà Serra, Pere Maria
A methodological analysis for the assessment of noncovalent pi interactions

Quiñonero Santiago, David; Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria
MP2 study of the dual sigma/pi anion-binding affinity of fluorinated phthallic acid anhydrides

Estarellas Martín, Carolina; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Morey Salvà, Jeroni; Costa Torres, Antonio; Deyà Serra, Pere Maria
A Topological Analysis of the Electron Density in Anion-pi Interactions.

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