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Showing 10 out of a total of 74 results. (0.013 seconds)

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Counterintuitive affinity of [2.2]paracyclophane to cations

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Garau Rosselló, Carolina; Ballester Balaguer, Pablo José; Costa Torres, Antonio; Deyà Serra, Pere Maria; Pichierri, Fabio
Theoretical and Crystallographic Study of edge-to-face aromatic interactions between pyridine moieties and benzene

Escudero, Daniel; 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
Quadrupole Moment versus Molecular Electrostatic Potential: strange behaviour of ethynyl-substituted benzenes

Bauzá Riera, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio
Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria; Alkorta, Ibon; Elguero, José
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
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
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.

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