Category: Publications

DOI: 10.1016/j.tet.2012.05.056

G. Sanchez-Sanz, I. Alkorta, C. Trujillo, J. Elguero

A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs

DOI: 10.1016/j.comptc.2012.04.007

G. Sanchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero

Electron density shift description of non-bonding intramolecular interactions

DOI: 10.1007/s11224-012-9947-8

I. Alkorta, G. Sanchez-Sanz, C. Trujillo, L. M. Azofra, J. Elguero

A theoretical reappraisal of the cyclol hypothesis

DOI: 10.1039/C2CP40949F

G. Sanchez-Sanz , C. Trujillo , I. Alkorta, J. Elguero

Weak interactions between hypohalous acids and dimethylchalcogens

DOI: 10.1021/jp300540z

M. Solimannejad, V. Ramezani, C. Trujillo, I. Alkorta, G. Sanchez-Sanz, J. Elguero

Competition and Interplay between sigma-Hole and pi-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O2NX) with Ammonia

DOI: 10.1002/cphc.201100830

G. Sánchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero

Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen-Chalcogen Contacts and Chiral Discrimination

DOI:10.1142/S1088424611004154

M. Lamsabhi, M. Yáñez, O. Mó, C. Trujillo, F. Blanco, I. Alkorta, J. Elguero and T. Torres

TDDFT study of the UV-vis spectra of subporphyrins and subphthalocyanines

DOI:10.1016/j.ijms.2011.05.018

C. Trujillo, A. M. Lamsabhi, O. Mó, J-Y. Salpin and M. Yáñez,

Unimolecular reactivity upon collision of Uracil-Ca²⁺complexes in the gas phase: Comparison with Uracil-M⁺(M = H, alkali metals) and Uracil-M²⁺(M = Cu, Pb)

DOI:10.1021/jp205300c

C. Trujillo, G. Sánchez-Sanz , I. Alkorta and J. Elguero.

Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators.

DOI: 10.1016/j.comptc.2011.04.008

I. Alkorta, C. Trujillo, J. Elguero and M. Solimannejad

A theoretical study of the hydrogen bonding properties of H₂B=NH₂: Some considerations on the basis set superposition error issue