people | senior members

| transition metal clusters | molecular magnetism |
Dr. Xavier López
Associate Professor
javier.lopez@urv.cat
+34 977 55 82 83



Research
I am studying two families of transition-metal-containing complexes: polyoxo metalates (POMs) and extended metal atom chains (EMACs). I analyze their electronic structures to understand better the molecular properties. In POM systems I study redox and str uctural issues, whereas for EMACs I focus on magnetism. I use DFT and ab initio methods.

Current PhD. students: Almudena Notario Estevez
Teaching
2nd cycle: Advanced Physical Chemistry, Spectroscopy
Last publications
Encapsulation of Chaotropic closo-Decahydrodecaborate Clusters Within Cyclodextrins: Synthesis, Solution Studies, and DFT Calculations
Diab, Manal; Floquet, Sebastien; Haouas, Mohamed; Abramov, Pavel A.; Lopez, Xavier; Landy, David; Damond, Aurelie; Falaise, Clement; Guerineau, Vincent; Touboul, David; Naoufal, Daoud; Cadot, Emmanuel,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2019, , -.
Electrochemical properties of the [SiW10O36(M2O2E2)](6-) olyoxometalate series (M = Mo(v) or W(v); E = S or O)
Kemmegne-Mbouguen, Justin Claude; Floquet, Sebastien; Zang, Dejin; Bonnefont, Antoine; Ruhlmann, Laurent; Simonnet-Jegat, Corine; Lopez, Xavier; Haouas, Mohamed; Cadot, Emmanuel,
NEW JOURNAL OF CHEMISTRY, 2019, 43, 1146-1155.
Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States
Linnenberg, Oliver; Moors, Marco; Notario-Estevez, Almudena; Lopez, Xavier; de Graaf, Coen; Peter, Sophia; Baeumer, Christoph; Waser, Rainer; Monakhov, Kirill Yu,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 140, 16635-16640.
Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound
Salomon, William; Riviere, Eric; Lopez, Xavier; Suaud, Nicolas; Mialane, Pierre; Haouas, Mohamed; Saad, Ali; Marrot, Jerome; Dolbecq, Anne,
DALTON TRANSACTIONS, 2018, 47, 10636-10645.
Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case
Garcia-Lopez, Diego; Civit, Marc G.; Vogels, Christopher M.; Ricart, Josep M.; Westcott, Stephen A.; Fernandez, Elena; Carbo, Jorge J.,
CATALYSIS SCIENCE & TECHNOLOGY, 2018, 8, 3617-3628.
Reactivity of a (Benzene)Ruthenium(II) Cation on a Di-lacunary -Keggin-Type Silicotungstate and Synthesis of a Mono-(Benzene)Ruthenium(II)-Attached -Keggin-Type Silicotungstate
Kikuchi, Masaya; Ota, Hiromi; Lopez, Xavier; Nakaya, Toshimi; Tsunoji, Nao; Sano, Tsuneji; Sadakane, Masahiro,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2018, , 1778-1786.
Preparation of Preyssler-type Phosphotungstate with One Central Potassium Cation and Potassium Cation Migration into the Preyssler Molecule to form Di-Potassium-Encapsulated Derivative
Hayashi, Akio; Wihadi, Muh Nur Khoiru; Ota, Hiromi; Lopez, Xavier; Ichihashi, Katsuya; Nishihara, Sadafumi; Inoue, Katsuya; Tsunoji, Nao; Sano, Tsuneji; Sadakane, Masahiro,
ACS OMEGA, 2018, 3, 2363-2373.
Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media
Blasco-Ahicart, Marta; Soriano-Lopez, Joaquin; Carbo, Jorge J.; Poblet, Josep M.; Galan-Mascaros, J. R.,
NATURE CHEMISTRY, 2018, 10, 24-30.
Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr-3(dpa)(4)X-2 (X = NCS, CN, NO3) in gas and crystalline phases
Spivak, M.; Arcisauskaite, V.; Lopez, X.; de Graaf, C.,
DALTON TRANSACTIONS, 2017, 46, 15487-15493.
Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster
Kozlowski, Piotr; Notario-Estevez, Almudena; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19, 29767-29771.