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Browsing Química by Author "Deyà Serra, Pere Maria"

Now showing items 21-40 of 50

Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria
Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-pi Complexes

Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
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
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
Interplay between cation-pi and hydrogen bonding interactions

Escudero, Daniel; Quiñonero Santiago, David; Frontera Beccaria, Antonio; 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
Interplay between ion-pi and Ar/pi Van der Waals interactions

Quiñonero Santiago, David; Frontera Beccaria, Antonio; 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
Molecular interaction potential with polarization (MIPp) study of the interplay between anion-pi and hydrogen bonding interactions.

Quiñonero, David; Escudero, Daniel; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria (Bentham Science Publishers Ltd., )
MP2 Study of Cation-(pi)n-pi Interactions (n = 1-4).

Frontera Beccaria, Antonio; Quinonero Santiago, David id; Garau Rosselló, Carolina; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria
MP2 study of the dual sigma/pi anion-binding affinity of fluorinated phthallic acid anhydrides

Estarellas Martín, Carolina; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Morey Salvà, Jeroni; Costa Torres, Antonio; Deyà Serra, Pere Maria
On the directionality of anion-pi interactions

Estarellas Martín, Carolina; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Quiñonero Santiago, David; 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
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
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
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
Rational Design, Synthesis and Application of a New Receptor for the Molecular Recognition of Tricarboxylate Salts in Aqueous Media

Frontera Beccaria, Antonio; Morey Salvà, Jeroni; Oliver, A.; Piña Capó, María de la Nieves; Quinonero Santiago, David; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria; Anslyn, Eric V.
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
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
Self-assembly of [2]Rotaxane exploiting Reversible Pt(II)-Pyridine Coordinate Bonds

Ballester Balaguer, Pablo José; Capó, Magdalena; Costa Torres, Antonio; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio; Gomila Ribas, Rosa Maria (MDPI, )

Now showing items 21-40 of 50

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Browsing Química by Author "Deyà Serra, Pere Maria"

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