Universidad de Oviedo (UOVI)
Quantum Chemistry Group
2009

'A Quantum Chemical Interpretation of Compressibility in Solids'. J. Contreras-Garcıa, P. Mori-Sanchez, B. Silvi and J. M. Recio. J. Chem. Theory Comput. 5, 2108 (2009).

'Theoretical investigation of the inversion parameter in Co3 − sAlsO4 (s = 0–3) spinel structures'. F. Tielens, M. Calatayud, R. Franco, J.M. Recio, J. Pérez-Ramírez and C. Minot. Solid State Ionics 180, 1011 (2009).

'Potassium under Pressure: A Pseudobinary Ionic Compound'. M. Marques, G. J. Ackland, L. F. Lundegaard, G. Stinton, R. J. Nelmes, M. I. McMahon, and J. Contreras-Garcia. Physical Review Letters 103, 115501 (2009).

'Quantum-mechanical calculations of zircon to scheelite transition pathways in ZrSiO4'. M. Flrez, J. Contreras-Garca, and J. M. Recio, M. Marqus. Phys. Rev. B 79, 104101 (2009).

'Runwien: a text-based interface for the WIEN package'. A. Otero de la Roza, Vctor Luaa. Computer Physics Communications 180, 800 (2009).

'First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite'. T. Ouahrani, A.H. Reshak, A. Otero de la Roza, M. Mebrouki, V. Luana, R. Khenata and B. Amrani. Eur. Phys. J. B 72, 361 (2009).

'A new polymorph with a layered structure 3-CaTe2O5'. N. Barrier , J.M. Rueff, M.B. Lepetit, J. Contreras-Garcia, S. Malo, B. Raveau. Solid State Sciences 11, 289 (2009).

'Using Pseudopotentials within the Interacting Quantum Atoms Approach'. Davide Tiana, E. Francisco, M. A. Blanco, and A. Martin Pendas. J. Phys. Chem. A 113, 7963 (2009).

'Bond metallicity of materials from real space charge density distributions'. S. Jenkins a, P.W. Ayers, S.R. Kirk, P. Mori-Snchez, A. Martn Pends. Chemical Physics Letters 471, 174 (2009).

'A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space'. E. Francisco, A. Martn Pends, and M. A. Blanco. THE JOURNAL OF CHEMICAL PHYSICS 131, 124125 (2009).

'Computation of local and global properties of the ELF topology in crystals'. J. Contreras-Garca, A. M. Pends, B. Silvi, and J. M. Recio. Journal Chem. Theory Comput. 5, 164 (2009).

'Bases for understanding polymerization under pressure: the practical case of CO2'. J. Contreras-Garca, A. M. Pends, B. Silvi, and J. M. Recio. J. Phys. Chem. B 113, 1068 (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).

'Critic: a new program for the topological analysis of solid-state electron densities'. A. Otero-de-la-Roza, M.A. Blanco, A. Martin Pendas and Vctor Luana. Computer Physics Communications 180, 157 (2009).

'From molecular to polymeric CO2: bonding transformations under pressure'. J. Contreras-Garcia, J. M. Recio. High Pressure Research 29, 113 (2009).

'The bulk modulus of cubic spinel selenides: an experimental and theoretical study'. A. Waskowska, L. Gerward, J. Staun Olsen, M. Marques, J. Contreras-Garcia, and J. M. Recio. High Pressure Research 29, 72 (2009).

'Universal compressibility behaviour of ions in ionic crystals'. M. Taravillo, E. del Corro, J. Contreras-Garcia, A. Martin Pendas, M. Florez, J. M. Recio, V. G. Baonza. High Pressure Research 29, 97 (2009).

"Bases for understanding polymerization under pressure: the practical case of CO2". J. Contreras-García, A. M. Pendás, B. Silvi, and J. M. Recio. J. Phys. Chem. B 113, 1068-1073 (2009). .

"Computation of local and global properties of the ELF topology in crystals". J. Contreras-García, A. M. Pendás, B. Silvi, and J. M. Recio. Journal Chem. Theory Comput. 5, 164-173 (2009).

"Bonding changes across the a-cristobalite --> stishovite transition path in silica". L. Gracia, J. Contreras-García, A. Beltrán and J. M. Recio. High Pressure Research. 29, 93–96 (2009)

"Critic: a new program for the topological analysis of solid-state electron densities". A. Otero-de-la-Roza, M.A. Blanco, A. Martín Pendás and Víctor Luaña. Computer Physics Communications. 180, 157-166 (2009)

"From molecular to polymeric CO2: bonding transformations under pressure" J. Contreras-Garciacutea, J. M. Recio. High Pressure Research. 29, 113–117 (2009) .

"The bulk modulus of cubic spinel selenides: an experimental and theoretical study". A. Waskowska, L. Gerward, J. Staun Olsen, M. Marqués, J. Contreras-García, and J. M. Recio. High Pressure Research. 29, 72–75 (2009).

"Universal compressibility behaviour of ions in ionic crystals" M. Taravillo, E. del Corro, J. Contreras-Garcia, A. Martiacuten Pendas, M. Florez, J. M. Recio, V. G. Baonza High Pressure Research. 29, 97–102 (2009).

2008

"Theoretical Study of P2O5 Polymorphs at High Pressure: Hexacoordinated Phosphorus". Miguel A. Salvadó and Pilar Pertierra. Inorg. Chem. 2008, 47, 4884-4890

"Phosphorous Acid and Urea: Valuable Sources of Phosphorus and Nitrogen in the Hydrothermal Synthesis of Ammonium-Thorium Phosphates". Miguel A. Salvadó, Pilar Pertierra, Anatoly I. Bortun, Camino Trobajo, and José R. García Inorg. Chem. 2008, 47, 7207-7210

"How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO". J. Contreras-Garcia, J, A. Martin Pendas, and J.M. Recio. Journal of Physical Chemistry B. 112, 9787-94 (2008).

"Origin of incommensurate modulations in the high-pressure phosphorus IV phase". M. Marqués, G. J. Ackland, L. F. Lundegaard, S. Falconi, C. Hejny, and M. I. McMahon, J. Contreras-García, M. Hanfland. Physical Review B 78, 054120 (2008).

"Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects". R. Franco, F. Tielens, M. Calatayud, and J. M. Recio. High Pressure Research. 28, 521 (2008).

Relevant non-MALTA Publications

"Bond Paths as Privileged Exchange Channels". A. Martín Pendás, Evelio Francisco, Miguel A. Blanco, and Carlo Gatti. Chemistry - A European Journal. 13 9362 - 9371 (2007).

"Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective". A. Martín Pendás *, M. A. Blanco, E. Francisco. Journal of Computational Chemistry. 30, 98 - 109 (2008).

"EDF: Computing electron number probability distribution functions in real space from molecular wave functions". Francisco, E; Pendas, AM; Blanco, MA. Computer Physics Communications. 178, (2008).

"Theoretical simulation of AIN nanocrystals". Costales A, Blanco MA, Francisco E, Solano CJF, Pendas AM. Journal of Physical Chemistry C. 112, 6667-6676 (2008).

"Electron-electron interactions between ELF basins". Pendas, AM; Francisco, E; Blanco, MA. Chemical Physics Letters 454, 396-403 (2008).

"Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different". Solano CJF, Costales A, Francisco E, Pendas AM, Blanco MA, Lau KC, He H, Pandey R. CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES 24, 143-156 (2008).

"Useful aplications of the Electron Localization Function in High Pressure Crystal Chemistry". J. Contreras-García, A.M. Pendás, B. Silvi, and J.M. Recio. Journal of Physics and Chemistry of Solids. 69, 2204 (2008).

"On the mechanism of the zircon-reidite pressure induced transformation". M. Marqués, J. Contreras-García, M. Flórez and J.M. Recio. Journal of Physics and Chemistry of Solids. 69, 2277 (2008)