Chem. Phys. Lett. 538 (2012) 5-9

Chem. Phys. Lett. 538 (2012) 5-9

DOI: 10.1016/j.cplett.2012.04.034

J. E. Del Bene, I. Alkorta, G. Sanchez-Sanz, J. Elguero

Variations in the structures and binding energies of binary complexes with HBO

Struct.Chem. 23 (2012) 873-877

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

J. Mol. Struct., 1015 (2012) 138-146

DOI:10.1016/j.molstruc.2012.02.013

P. López-Tarifa, G. Sánchez-Sanz, I. Alkorta, J. Elguero, D. Sanz, A. Perona, R. M. Claramunt

The tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations

Phys. Chem. Chem. Phys. 14 (2012) 9880-9889

DOI: 10.1039/C2CP40949F

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

Weak interactions between hypohalous acids and dimethylchalcogens

J. Phys. Chem. A 116 (2012) 5199–5206

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

ARKIVOC ii (2012) 85-106

http://www.arkat-usa.org/get-file/45154/

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

A theoretical study of the parent NH-benzazoles (benzimidazoles,indazoles and benzotriazoles): geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials

J. Phys. Chem. A, 116 (2012) 3056–3060

DOI: 10.1021/jp300763d

J. E. Del Bene, I. Alkorta, G. Sánchez-Sanz, J. Elguero

Structures, Binding Energies, and Spin-Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX)₂, X = F, Cl, CN, CH₃, NC

Mag. Reson. Chem. 50 (2012) 246-255

DOI: 10.1002/mrc.2868

D. Sanz, R, M. Claramunt, I. Alkorta, G. Sanchez-Sanz, J. Elguero

The structure of glibenclamide in the solid state

J. Phys. Chem. A, 116 (2012) 2300–2308

DOI: 10.1021/jp211451y

I. Alkorta, G. Sánchez-Sanz, J. Elguero, J.E. Del Bene

FCl:PCX Complexes: Old and New Types of Halogen Bonds

ChemPhysChem, 13 (2012) 496-503

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