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Showing 10 out of a total of 73 results. (0.008 seconds)

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Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study

Bauzá Riera, Antonio; Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria
Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions?

Bauzá Riera, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio
Understanding the Forces That Govern Packing: A Density Functional Theory and Structural Investigation of Anion-pi-Anion and Nonclassical C-H···Anion Interactions

Brooker, Sally; White, Nicholas G.; Bauzá Riera, Antonio; Deyà, Pere Maria; Frontera Beccaria, Antonio
Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study

Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bolouri, Zahra; Rahmati, Zahra; Esmaeilzadeh, Atefeh; Hassanpoor, Azam; Bauzá Riera, Antonio; Ballester Balaguer, Pablo José; Barcelo-Oliver, Miquel; Mague, Joel T.; Notash, Behrouz; Frontera Beccaria, Antonio
On the importance of non covalent interactions in the structure of coordination Cu(II) and Co(II) complexes of pyrazine- and pyridine-dicarboxylic acid derivatives: Experimental and theoretical views

Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bauzá Riera, Antonio; Mague, Joel T.; Ballester Balaguer, Pablo José; Frontera Beccaria, Antonio; Zarghami, Sara
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
Experimental and theoretical study of N1-hexylcytosine and N1-hexylcytosinium nitrate: the crucial role of hydrophobic and anion¿pi interactions

Barceló-Oliver, Miquel; Bauzá Riera, Antonio; Baquero, Beatriz A.; García-Raso, Ángel; Terrón Homar, Ángel; Molins, Elies; Frontera Beccaria, Antonio
The influence of H-bonding on the ¿ambidentate¿ coordination behaviour of thiocyanate ion to Cd(II): A combined experimental and theoretical study

Hazari, Alokesh; Das, Lakshmi Kanta; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Ghosh, Ashutosh
Analysis of the contribution of the pi-acidity of the s-tetrazine ring in the crystal packing of coordination polymers

Seth, Piya; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Massera, Chiara; Gamez, Patrick; Ghosh, Ashutosh
The Nature of Non-Covalent Carbon Bonding Interaction Derived from Experimental Charge-Density Analysis

Escudero-Adán, Eduardo C.; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José

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