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Now showing items 51-55 of 55

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
Applicability of the 1H NMR Chemical Shifts Computed by the ab initio/GIAO-HF Methodology to the Study of Geometrical Features of Zn-Porphyrin Dimers.

Gomila Ribas, Rosa María; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria
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
Interplay between edge-to-face aromatic and hydrogen-bonding interactions

Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
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)

Now showing items 51-55 of 55