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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
Coordination complexes exhibiting anion-pi interactions: synthesis, structure and theoretical studies

Barrios, Leoní A.; Aromi, Guillem; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Gámez, Patrick; Roubeau, Olivier; Shotton, Elizabeth J.; Teat, Simon J.
Radical cation (C(·+)-pi) and radical anion (A(·-)-pi) interactions with aromatic rings: energetic, orbitalic and spin density considerations

Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
Cation-pi versus Anion-pi interactions: a complete pi-orbital analysis

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
A Theoretical Study of Aromaticity in Squaramide and Oxocarbons

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
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