Universidad Jaime I
Computational and Theoretical Chemistry
2009

'Compounds with the Electron-Rich [W6Cl18]2- Cluster Anion'. S. Tragl, M. Strobele, J. Glaser, C. Vicent, R. Llusar and H.-J. Meyer. Inorganic Chemistry 48, 3825 (2009).

'Unprecedented solvent assisted reactivity of hydrido W3CuS4 cubane clusters: the non-innocent behaviour of the cluster-core unit'. A. G. Algarra,M. G. Basallote, M. Feliz, M. J. Fernndez-Trujillo, R. Llusar,V. S. Safont,C. Vicent. Chemistry. A European Journal 15, 4582 (2009).

'Mixed-Metal Assemblies Based on Cyanide Bridged Cubane-type Mo3CuS4 / Mo3S4 Cluster and Molybdenum Carbonyls'. I. Sorribes, R. Llusar and C. Vicent. Inorganic Chemistry 48, 4837 (2009).

'A Three Dimensional Adamantane-like Nanoscopic Cage Built from Four Iodide-Bridged Triangular Mo3S7 Cluster Units'. L. R. Falvello, R. Llusar, S. Triguero and C. Vicent. Chem. Commun. 0, 3440 (2009).

'Synthesis of Fine Micro-sized BaZrO3 Powders Based on a Decaoctahedron Shape by the Microwave-Assisted Hydrothermal Method'. M. L. Moreira, J. Andres, J. A. Varela, and E. Longo. Crystal Growth & Design 9, 833 (2009).

'A Theoretical Study on the Mechanism of the Base-promoted Decompostion of (N-Cl),N-methylethanolamine'. D. R. Ramos,R. Castillo, M. Canle L., M. V. Garcia, J Andres and J. A. Santaballa. Organic & Biomolecular Chemistry 7, 1807 (2009).

'On the Photoluminescence Behavior in Multilayer Thin Films of SrZrO3/SrTiO3'. M.L. Moreira, J. Andres, V.M. Longo, M.S. Li, J.A. Varela, E. Longo. Chemical Physics Letters 473, 293 (2009).

'Photoluminescence in Pb0.8X0.2Zr 0.53Ti0.47O3 (X= Ca, Sr and Ba) Powders: An Optical and Structural Study'. V.M. Longo, M.S. Silva, A.T. de Figueiredo, R.W.A. Franco, C. Vila, M. Cilense, J.A. Varela, E. Longo, J. Andres. Chemical Physics Letters 475, 96 (2009).

'A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity'. P. Gonzalez-Navarrete, P. B. Coto, V. Polo and J. Andres. Physical Chemistry Chemical Physics 11, 7189 (2009).

'Microwave Synthesis, Characterization and Photoluminescence Properties of CaTiO3 Powders. An Experimental and Theoretical Insight'. M. L. Moreira,E. C. Paris, G. S. do Nascimento, A. T. Figueiredo,V. M. Longo, J. R. Sambrano,V. M. Mastelaro,M. I. B. Bernardi, J. Andres, J. A. Varela, and E. Longo. Acta Materialia 57, 5174 (2009).

'Mechanism and Plasticity of Isochorismate Pyruvate Lyase by a Computational Study '. S. Marti, J. Andres, V. Moliner, E. Silla, I. Tuon, and J. Bertran . Journal of the American Chemical Society 131, 16156 (2009).

'First Principles Calculations on the Origin of Violet-blue and Green Light Photoluminescence Emission in SrZrO3 and SrTiO3 '. V. M. Longo, L.S. Cavalcante, A. T. de Figueiredo, M.G.S. Costa C, J. Andrs, J.A. Varela and E. Longo . Theoretical Chemistry Accounts 124, 385 (2009).

'Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo '. P. B. Coto, D. Roca-Sanjuan, L. Serrano-Andres, A. Martin-Pendas, S. Martı, and J. Andres . Journal of Chemical Theory and Computation 5, 3032 (2009).

'Unveiling the Chemical and Morphological Features of Sb-SnO2 Nanocrystals by the Combined Use of High-Resolution Transmission Electron Microscopy and ab Initio Surface Energy Calculations'. Daniel G. Stroppa, Luciano A. Montoro, Armando Beltrn, Tiago G. Conti, Rafael O. da Silva, Juan Andrs, Elson Longo, Edson R. Leite, and Antonio J. Ramirez*. J. AM. CHEM. SOC. 131, 14544 (2009).

'Experimental and theoretical investigation of ThGeO4 at high pressure '. D. Errandonea, Ravhi. S. Kumar, L. Gracia, A. Beltrn, S. N. Achary and A. K. Tyagi . Physical Review B 80, 094101 (2009).

'Characterization of the TiSiO4 structure and its pressure-induced phase transformations: Density functional theory study '. L. Gracia, A. Beltrn, and D. Errandonea . Physical Review B 80, 094105 (2009).

'Bonding changes across the a-cristobalite --> stishovite transition path in silica '. L. Gracia, J. Contreras-Garca, A. Beltrn and J. M. Recio . High Pressure Research 29, 93 (2009).

2008

Relevant non-MALTA publications

"Theoretical Third Order Hyperpolarisability of Paratellurite from Finite Field Perturbation Method". M. Ben Yahia, E. Orhan, A. Beltrán, O. Masson, T. MerleMéjean, A. Mirgorodski, P. Thomas. Journal of Physical Chemistry B 112, 10777- 10781 (2008).

"Intercalation Processes and Diffusion Paths of Lithium Ions in Spinel-type Structured Li1+xTi2O4: Density Functional Theory Study". M. Anicete-Santos, L. Gracia, A. Beltrán and J. Andrés. Physical Review B 77, 085112 (2008).

"Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study". S. Triguero, R. Llusar, V. Polo and M. Fourmigué. Crystal Growth & Design, Vol. 8, No. 7 (2008).

"Theoretical Study on the Reaction Mechanism of VO2+ with Propyne in Gas Phase". L. Gracia, V. Polo, J. R. Sambrano and J. Andrés. Journal of Physical Chemistry A 112, 1808 (2008).

"A DFT study of methanol dissociation on isolated vanadate groups". L. Gracia, P. González-Navarrete, M. Calatayud and J. Andrés. Catalysis Today 139, 214 (2008).

"A Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems". A. Beltrán, J. Andrés, J. R. Sambrano and E. Longo. Journal of Physical Chemistry A 112, 8943- 8952 (2008).

"Halogen bonding interactions with the [Mo3S7Cl6]2- cluster anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]•CH3CN". A. Alberola, M. Fourmigué, C. J. Gómez-García, R. Llusar and S. Triguero. New Journal of Chemistry 32, 1103–1109 (2008).