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A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects

Lucas, Xavier; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Quiñonero Santiago, David (Royal Society of Chemistry, 2015-06-05)
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
Substituent Effects in Cation/pi Interactions Revisited: A General Approach from Intrinsic Properties of the Arenes

Bauza Riera, Antonio; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio; Quiñonero Santiago, David
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
On the directionality of anion-pi interactions

Estarellas Martín, Carolina; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Long range effects in anion-pi interactions: their crucial role in the inhibition mechanism of Mycobacterium tuberculosis malate synthase

Bauzá Riera, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio
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
OPLS All-Atom Force Field for Squaramides and Squaric Acid

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