Mariona Sodupe
Contact
Prof. Dr. Mariona Sodupe
Univ. Autònoma de Barcelona
Dept. of Chemistry
08193 Cerdanyola del Vallès
Spain
website,
mail
Expertise
Metals: Cu,
Fe
Techniques: DFT and post-Hartree-Fock methods (CASSCF, CCSD(T))
Resources: 58 calculation nodes for a total of 1664 cores
Recent publications
J. Poater, M. Solà, A. Rimola, L. Rodríguez-Santiago, and M. Sodupe
"Ground and Low-Lying States of Cu2+ −H2 O. A Difficult Case for Density Functional Methods"
J. Phys. Chem. A 2004, 108, 6072-6078
[abstract]
DOI: 10.1021/jp0487657
M. Noguera, V. Branchadell, E. Constantino, R. Ríos-Font, M. Sodupe, and L. Rodríguez-Santiago
"On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases"
J. Phys. Chem. A 2007, 111, 9823-9829
[abstract]
DOI: 10.1021/jp073858k
J. Alí-Torres, L. Rodríguez-Santiago, and M. Sodupe
"Computational calculations of pKa values of imidazole in Cu(ii) complexes of biological relevance"
Phys. Chem. Chem. Phys. 2011, 13, 7852-7861
[abstract]
DOI: 10.1039/c0cp02319a
J. Alí-Torres, J. Maréchal, L. Rodríguez-Santiago, and M. Sodupe
"Three Dimensional Models of Cu2+ -Aβ(1–16) Complexes from Computational Approaches"
J. Am. Chem. Soc. 2011, 133, 15008-15014
[abstract]
DOI: 10.1021/ja203407v
J. Alí-Torres, A. Mirats, J. Maréchal, L. Rodríguez-Santiago, and M. Sodupe
"3D Structures and Redox Potentials of Cu2+ –Aβ(1–16) Complexes at Different pH: A Computational Study"
J. Phys. Chem. B 2014, 118, 4840-4850
[abstract]
DOI: 10.1021/jp5019718
