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Showing 10 out of a total of 67 results for community: Producció científica. (0.34 seconds)

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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
Unexpected nonadditivity effects in anion-pi complexes

Estarellas Martín, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study.

García-Raso, Ángel; Albertí Aguiló, Francisca M.; Fiol Arbós, Juan Jesús; Tasada Lozano, Andrés; Barceló Oliver, Miquel; Molins, Elies; Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria
Synthesis, X-ray characterization and computational Studies of N-imidazolyl and N-pyrazolyl pyrimidine derivatives

Torres, Marta; Cañellas, Pablo; Estarellas, Carolina; García-Raso, Ángel; Fiol Arbós, Juan Jesús; Albertí, Francisca María; Frontera Beccaria, Antonio; Molins, Elies; Mata, Ignasi; Deyà Serra, Pere Maria
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.
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
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
Unexpected Binding Affinity of [2.2]Paracyclophane to Cations

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