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Showing 10 out of a total of 31 results. (0.006 seconds)

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DABCO-induced Self-assembly of a tris-Porphyrin Double Decker Cage: Thermodynamic Characterization and Guest Recognition

Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio; Gomila Ribas, Rosa Maria; Oliva, Ana I.; Hunter, Christopher A.
Self-assembly, Binding and Dynamic Properties of Heterodimeric Porphyrin Macrocycles.

Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio; Gomila Ribas, Rosa Maria; Sanders, Jeremy K. M.; Oliva, Ana I.; Hunter, Christopher A.
Ab Initio Study of [n.n]Paracyclophane (n = 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects.

Frontera Beccaria, Antonio; Quinoñero Santiago, David; Garau Rosselló, Carolina; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
Approximate Additivity of Anion-pi Interactions: An Ab Initio Study on anion-pi, anion-pi2 and anion-pi3

Quiñonero Santiago, David; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
Ab Initio Investigations of Lithium Insertion in Boron and Nitrogen-Doped Single-Walled Carbon Nanotubes

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Garau Rosselló, Carolina; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
Structure and Binding Energy of Anion-pi and Cation-pi Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods.

Quiñonero Santiago, David; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
A theoretical ab initio study of [n.n]paracyclophane complexes with cations

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

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