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Now showing items 381-400 of 503

Synthesis, Structure and Binding Properties of Lipophilic Cavitands based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold

Galan, Albano; Escudero-Adán, Eduardo C.; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José (2018-10-04)
The Resonance Model in Amides: A Combined Crystallographic and ab initio Investigation

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Capó Cañellas, Magdalena; Ballester Balaguer, Pablo José; Suñer, Guillem A.; Garau Rosselló, Carolina; Deyà Serra, Pere M. (2018-10-04)
Lithium Diffusion in Single-Walled Carbon Nanotubes: A Theoretical Study

Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deya Serra, Pere Maria (2018-10-04)
Tetrel-bonding interaction: a rediscovered supramolecular force?

Bauzá Riera, Antonio; Mooibroek, T.J.; Frontera Beccaria, Antonio (2018-10-04)
Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network

Mirzaei, M.; Eshtiagh-Hosseini, H.; Karrabi, Z.; Notash, B.; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Habibi, M.; Ardalani, M.; Shamsipur, M. (2018-10-04)
Relation between the Catalytic Efficiency of the Synthetic Analogues of Catechol Oxidase with Their Electrochemical Property in the Free State and Substrate-Bound State

Chakraborty, P.; Adhikary, Jaydeep; Ghosh, B.; Sanyal, R.; Chattopadhyay, S. K.; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Zangrando, Ennio; Das, D. (2018-10-04)
On the mechanism of the lithiation of hydric aromatics: direct NMR evidence for short H-Li contacts in mixed aggregates

Saá Rodríguez, José Manuel; Martorell Crespí, Gabriel; Frontera Beccaria, Antonio (2018-10-04)
A novel fluoride selective optical chemosensor based on internal charge transfer signaling

Mashraqui, S.H.; Betkar, Rupesh; Chandiramani, M.; Quiñonero Santiago, David; Frontera Beccaria, Antonio (2018-10-04)
Intramolecular Noncovalent Force in Cyclic Amidines: Nonbonded Interaction between Carbon Atoms and Heteroatoms

Qian, Xuhong; Xu, Xiaoyong; Li, Zhibin; Frontera Beccaria, Antonio (2018-10-03)
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 (2018-10-03)
Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria (2018-10-03)
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 (2018-10-03)
Computational study of anion recognition based on tetrel and hydrogen bonding interaction by calix[4]pyrrole derivatives

Bauzá Riera, Antonio; Ramis Cortés, Rafael; Frontera Beccaria, Antonio (2018-10-03)
From Monomers to Polymers: Steric and Supramolecular Effects on Dimensionality of Coordination Architectures in Heteroleptic Mercury(II) Halogenide ¿ Tetradentate Schiff Base Complexes

Mahmoudi, Ghodrat; Stilinovic, Vladimir; Servati-Gargari, Masoumeh; Bauzá Riera, Antonio; Zaragoza, Guillermo; Kaminsky, Werner; Lynch, Vincent; Choquesillo-Lazarte, Duane; Sivakumar, K.; Khandar, Ali Akbar; Frontera Beccaria, Antonio (2018-10-03)
Enantiopure bisphosphine ligands with appended crown ether groups as regulation sites for Rh-mediated hydrogenations

Fernández-Pérez, Héctor; Mon, Ignasi; Frontera Beccaria, Antonio; Vidal-Ferran, Anton (2018-10-03)
Two Types of Nitrito Support for μ4-Oxido-Bridged [Cu4] Complexes: Synthesis, Crystal Structures, Magnetic Properties and DFT Analysis

Pait, Moumita; Shatruk, Michael; Lengyel, Jeff; Gómez-Coca, Silvia; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Bertolasi, Valerio; Ray, Debashis (2018-10-03)
Electronic structure of N2P2 four-membered rings

Frontera, A.; Escudero, D.; Streubel, R. (2018-09-27)
Thermodynamic Characterization of Halide-pi Interactions in Solution using "Two-wall" Aryl extended Calix[4]pyrroles as Model System

Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Escudero-Adán, Eduardo C.; Ballester Balaguer, Pablo José (2018-09-27)
Unprecedented structural variations in trinuclear mixed valence Co(II/III) complexes derived from a Schiff base and its reduced form: Theoretical studies, pnicogen bonding interactions and catecholase-like activities

Hazari, Alokesh; Das, Lakshmi Kanta; Kadam, Ramakant M.; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Ghosh, Ashutosh (2018-09-27)
Synthesis, crystal structure, antimicrobial screening and density functional theory calculation of Nickel (II), Cobalt (II) and Zinc (II) mononuclear Schiff base complexes

Saha, Sandeepta; Sasmal, Ashok; Choudhury, Chirantan Roy; Pilet, Guillaume; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Chakraborty, Sharmila; Mitra, Samiran (2018-09-27)

Now showing items 381-400 of 503

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