{"id":137,"date":"2019-07-02T23:53:30","date_gmt":"2019-07-02T21:53:30","guid":{"rendered":"https:\/\/www.unioviedo.es\/qtcmat\/?page_id=137"},"modified":"2022-08-31T18:50:25","modified_gmt":"2022-08-31T16:50:25","slug":"articles","status":"publish","type":"page","link":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/articles\/","title":{"rendered":"Articles"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">2022<\/h2>\n\n\n\n<ul><li>J Manuel Recio, \u00c1lvaro Lobato, Hussien H Osman, Miguel \u00c1ngel Salvad\u00f3, \u00c1ngel Vegas. <a href=\"https:\/\/scholar.google.com\/scholar?cluster=5962058009585679732&amp;hl=en&amp;oi=scholarr\">The structures of inorganic crystals: A rational explanation from the chemical pressure approach and the anions in metallic matrices model<\/a>. 2022 (Elsevier)<\/li><\/ul>\n\n\n\n<ul><li>Pilar Pertierra, Miguel A Salvad\u00f3, Ruth Franco, J Manuel Recio. <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlehtml\/2022\/cp\/d2cp01266a\">Pressure and temperature stability boundaries of cubic SiC polymorphs: a first-principles investigation<\/a>. <em>Phys. Chem. Chem. Phys.<\/em>, 2022,<strong>24<\/strong>, 16228-16236<\/li><\/ul>\n\n\n\n<ul><li>Artem A. Babaryk,\u00a0Ievgen V. Odynets,\u00a0\u00c1lvaro Lobato,\u00a0Alaa Adawy,\u00a0J. Manuel Recio,\u00a0and\u00a0Santiago Garcia-Granda. Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials\u00a0<em>A<\/em>Ta<sub>2<\/sub>V<sub>2<\/sub>O<sub>11<\/sub>\u00a0(<em>A<\/em>\u00a0= Sr, Pb). The Journal of Physical Chemistry C.<\/li><\/ul>\n\n\n\n<ul><li>Matteo Ceppatelli, Demetrio Scelta, Manuel Serrano-Ruiz, Kamil Dziubek, Fernando Izquierdo-Ruiz, J Manuel Recio, Gaston Garbarino, Volodymyr Svitlyk, Mohamed Mezouar, Maurizio Peruzzini, Roberto Bini. <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.inorgchem.2c01190\">High-Pressure and High-Temperature Chemistry of Phosphorus and Nitrogen: Synthesis and Characterization of \u03b1- and \u03b3-P<sub>3<\/sub>N<sub>5<\/sub><\/a>. <em>Inorg. Chem.<\/em>\u00a02022, 61, 31, 12165\u201312180.<\/li><\/ul>\n\n\n\n<ul><li>A Castro-Gonz\u00e1lez, E D\u00edez Alonso, J Men\u00e9ndez Blanco, J Livingston, J P de Leon, J Lillo-Box, J Korth, S Fern\u00e1ndez Men\u00e9ndez, J M Recio, F Izquierdo-Ruiz, A Coya Lozano, F Garc\u00eda de la Cuesta, N G\u00f3mez Hern\u00e1ndez, J R Vidal Blanco, R Hevia D\u00edaz, R Pardo Silva, S P\u00e9rez Acevedo, J Polancos Ruiz, P Padilla Tijer\u00edn, D V\u00e1zquez Garc\u00eda, S L Su\u00e1rez G\u00f3mez, F Garc\u00eda Riesgo, C Gonz\u00e1lez Guti\u00e9rrez, L Bonavera, J Gonz\u00e1lez-Nuevo, C Rodr\u00edguez Pereira, F S\u00e1nchez Lasheras, M L S\u00e1nchez Rodr\u00edguez, R Mu\u00f1iz, J D Santos Rodr\u00edguez, F J de Cos Juez. The K2-OjOS Project: New and revisited planets and candidates in K2 campaigns 5, 16, &amp; 18. <em>Monthly Notices of the Royal Astronomical Society<\/em>, 509 (1), pp. 1075\u20131095.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2021<\/h2>\n\n\n\n<ul><li>Lobato, A., Salvad\u00f3, M.A., Recio, J.M. Comment on \u201cUncommon structural and bonding properties in Ag16B4O10\u201d by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen,Chem. Sci., 2020,11, 962. Chemical Science, 12 (40), pp. 13588-13592.<\/li><\/ul>\n\n\n\n<ul><li>Lobato, A., Recio-Poo, M., Otero-De-la-Roza, A., Salvad\u00f3, M.A., Recio, J.M. Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials. Physical Chemistry Chemical Physics, 23 (8), pp. 4491-4499<\/li><\/ul>\n\n\n\n<ul><li>Lobato, A., Salvad\u00f3, M.A., Recio, J.M., Taravillo, M., Baonza, V.G. Highs and Lows of Bond Lengths: Is There Any Limit? Angewandte Chemie &#8211; International Edition, 60 (31), pp. 17028-17036.<\/li><\/ul>\n\n\n\n<ul><li>Andrada-Chac\u00f3n, A., Morales-Garc\u00eda, \u00c1., Salvad\u00f3, M.A., Pertierra, P., Franco, R., Garbarino, G., Taravillo, M., Barreda-Arg\u00fceso, J.A., Gonz\u00e1lez, J., Garc\u00eda Baonza, V., Recio, J.M., S\u00e1nchez-Ben\u00edtez, J.  Pressure-Driven Metallization in Hafnium Diselenide. Inorganic Chemistry, 60 (3), pp. 1746-1754<\/li><\/ul>\n\n\n\n<ul><li>Recio-Poo, M., Lobato, A., Otero-De-la-Roza, A., Salvad\u00f3, M.A., Arroyo-De Dompablo, M.E., Recio, J.M. Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs. Physical Chemistry Chemical Physics, 23 (4), pp. 2825-2835.<\/li><\/ul>\n\n\n\n<ul><li>D Abbasi-P\u00e9rez, H Sang, FLQ Junqueira, A Sweetman, JM Recio, &#8230; <a href=\"https:\/\/scholar.google.ch\/citations?view_op=view_citation&amp;hl=de&amp;user=2Ugt-6cAAAAJ&amp;sortby=pubdate&amp;citation_for_view=2Ugt-6cAAAAJ:URolC5Kub84C\">Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface<\/a>. The Journal of Physical Chemistry Letters 12 (46), 11383-11390<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2020<\/h2>\n\n\n\n<ul><li>Izquierdo-Ruiz, F., Recio, J.M., Prieto-Ballesteros, O., Prieto-Ballesteros, O. Theoretical Characterization of the High Pressure Nonclathrate CO2 Hydrate. ACS Earth and Space Chemistry, 4 (11), pp. 2121-2128.<\/li><\/ul>\n\n\n\n<ul><li>Boukri, K., Ouahrani, T., Badawi, M., Demmouche, K., Franco, R., Recio, J.M. Disclosing the behavior under hydrostatic pressure of rhombohedral MgIn2Se4 by means of first-principles calculations. Physical Chemistry Chemical Physics, 22 (38), pp. 21909-21918.<\/li><\/ul>\n\n\n\n<ul><li>Lobato, \u00c1., Osman, H.H., Salvad\u00f3, M.A., Pertierra, P., Vegas, \u00c1., Baonza, V.G., Recio, J.M. Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals. Inorganic Chemistry, 59 (8), pp. 5281-5291.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2019<\/h2>\n\n\n\n<ul><li>Chorfi, H., Lobato, \u00c1., Boudjada, F., Salvad\u00f3, M.A., Franco, R., Baonza, V.G., Recio, J.M. Computational modeling of tensile stress effects on the structure and stability of prototypical covalent and layered materials. Nanomaterials, 9 (10), art. no. 1483, .<\/li><\/ul>\n\n\n\n<ul><li>Sang, H., Abbasi-P\u00e9rez, D., Recio, J.M., Kantorovich, L. Externally driven molecular ratchets on a periodic potential surface: A rate equations approach. Physical Chemistry Chemical Physics, 21 (42), pp. 23310-23319.<\/li><\/ul>\n\n\n\n<ul><li>Abbasi-P\u00e9rez, D., Sang, H., P\u00e9rez-Garc\u00eda, L., Floris, A., Amabilino, D.B., Raval, R., Recio, J.M., Kantorovich, L. Correction: Controlling the preferential motion of chiral molecular walkers on a surface (Chemical Science (2019) DOI: 10.1039\/c9sc01135h). Chemical Science, 10 (24), p. 6220.<\/li><\/ul>\n\n\n\n<ul><li>Lobato, A., Osman, H.H., Salvad\u00f3, M.A., Taravillo, M., Baonza, V.G., Recio, J.M. Chemical pressure-chemical knowledge: Squeezing bonds and lone pairs within the valence shell electron pair repulsion model. Physical Chemistry Chemical Physics, 21 (23), pp. 12585-12596.<\/li><\/ul>\n\n\n\n<ul><li>Abbasi-P\u00e9rez, D., Sang, H., P\u00e9rez-Garc\u00eda, L., Floris, A., Amabilino, D.B., Raval, R., Recio, J.M., Kantorovich, L. Controlling the preferential motion of chiral molecular walkers on a surface. Chemical Science, 10 (23), pp. 5864-5874.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2018<\/h2>\n\n\n\n<ul><li>Osman, H.H., Andr\u00e9s, J., Salvad\u00f3, M.A., Recio, J.M. Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach. Journal of Physical Chemistry C, 122 (37), pp. 21216-21225.<\/li><\/ul>\n\n\n\n<ul><li>Osman, H.H., Salvad\u00f3, M.A., Pertierra, P., Engelkemier, J., Fredrickson, D.C., Recio, J.M. Chemical Pressure Maps of Molecules and Materials: Merging the Visual and Physical in Bonding Analysis. Journal of Chemical Theory and Computation, 14 (1), pp. 104-114.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2017<\/h2>\n\n\n\n<ul><li>Contreras-Garc\u00eda, J., Marqu\u00e9s, M., Recio, J.M. Microscopic analysis of AgCl polymorphism. Theoretical Chemistry Accounts, 136 (6), art. no. 74, .<\/li><\/ul>\n\n\n\n<ul><li>Men\u00e9ndez, C., Lobato, A., Baonza, V.G., Recio, J.M. Temperature effects on the friction-like mode of graphite. Theoretical Chemistry Accounts, 136 (4), art. no. 40, .<\/li><\/ul>\n\n\n\n<ul><li>Salvad\u00f3, M.A., Franco, R., Pertierra, P., Ouahrani, T., Recio, J.M. Hysteresis and bonding reconstruction in the pressure-induced B3-B1 phase transition of 3C-SiC. Physical Chemistry Chemical Physics, 19 (34), pp. 22887-22894.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2016<\/h2>\n\n\n\n<ul><li>Izquierdo-Ruiz, F., Otero-de-la-Roza, A., Contreras-Garc\u00eda, J., Prieto-Ballesteros, O., Recio, J.M. Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure. Materials, 9 (9), art. no. 777, .<\/li><\/ul>\n\n\n\n<ul><li>Men\u00e9ndez, C., Lobato, A., Abbasi-P\u00e9rez, D., Fern\u00e1ndez-N\u00fa\u00f1ez, J., Baonza, V.G., Recio, J.M. Anharmonicity effects in the frictionlike mode of graphite. Physical Review B, 93 (14), art. no. 144112, .<\/li><\/ul>\n\n\n\n<ul><li>Guedda, H.Z., Ouahrani, T., Morales-Garc\u00eda, A., Franco, R., Salvad\u00f3, M.A., Pertierra, P., Recio, J.M. Computer simulations of 3C-SiC under hydrostatic and non-hydrostatic stresses. Physical Chemistry Chemical Physics, 18 (11), pp. 8132-8139. Cited 12 times.<\/li><\/ul>\n\n\n\n<ul><li>Osman, H.H., Pertierra, P., Salvad\u00f3, M.A., Izquierdo-Ruiz, F., Recio, J.M. Structure and bonding in crystalline cesium uranyl tetrachloride under pressure. Physical Chemistry Chemical Physics, 18 (27), pp. 18398-18405.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2015<\/h2>\n\n\n\n<ul><li>Marqu\u00e9s, M., Morales-Garc\u00eda, A., Men\u00e9ndez, J.M., Baonza, V.G., Recio, J.M. A novel crystalline SiCO compound. Physical Chemistry Chemical Physics, 17 (38), pp. 25055-25060.<\/li><\/ul>\n\n\n\n<ul><li>Abbasi-P\u00e9rez, D., Manuel Recio, J., Kantorovich, L. The role of isomerization in the kinetics of self-assembly: P-terphenyl-m-dicarbonitrile on the Ag(111) surface. Physical Chemistry Chemical Physics, 17 (17), pp. 11182-11192.<\/li><\/ul>\n\n\n\n<ul><li>Contreras-Garc\u00eda, J., Marqu\u00e9s, M., Men\u00e9ndez, J.M., Recio, J.M. From ELF to compressibility in solids. International Journal of Molecular Sciences, 16 (4), pp. 8151-8167.<\/li><\/ul>\n\n\n\n<ul><li>Izquierdo-Ruiz, F., Men\u00e9ndez, J.M., Recio, J.M. Theoretical analysis of vibrational modes in uranyl aquo chloro complexes. Theoretical Chemistry Accounts, 134 (2), art. no. 7, 8 p.<\/li><\/ul>\n\n\n\n<ul><li>Izquierdo-Ruiz, F., Otero-De-La-Roza, A., Contreras-Garci\u00e1, J., Men\u00e9ndez, J.M., Prieto-Ballesteros, O., Recio, J.M. Guest-host interactions in gas clathrate hydrates under pressure. High Pressure Research, 35 (1), pp. 49-56.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2014<\/h2>\n\n\n\n<ul><li>Abbasi-P\u00e9rez, D., Men\u00e9ndez, J.M., Recio, J.M., Otero-De-La-Roza, A., Del Corro, E., Taravillo, M., Baonza, V.G., Marqu\u00e9s, M. Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction. Physical Review B &#8211; Condensed Matter and Materials Physics, 90 (5), art. no. 054105, .<\/li><\/ul>\n\n\n\n<ul><li>Abbasi-P\u00e9rez, D., Recio, J.M., Kantorovich, L. Building motifs during self-assembly of para-terphenyl-meta-dicarbonitrile on a metal surface: A gas-phase study. Journal of Physical Chemistry C, 118 (19), pp. 10358-10365.<\/li><\/ul>\n\n\n\n<ul><li>Ouahrani, T., Franco, R., Men\u00e9ndez, J.M., Marqu\u00e9s, M., Recio, J.M. Microscopic partition of pressure and elastic constants in CdTe polymorphs. Journal of Alloys and Compounds, 592, pp. 150-156.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2013<\/h2>\n\n\n\n<ul><li>Garc\u00eda-Revilla, M.A., Francisco, E., Mart\u00edn Pend\u00e1s, A., Recio, J.M., Bartolomei, M., Hern\u00e1ndez, M.I., Campos-Mart\u00ednez, J., Carmona-Novillo, E., Hern\u00e1ndez-Lamoneda, R. Chemical interactions and spin structure in (O2)4: Implications for the \u03b5-O2 phase. Journal of Chemical Theory and Computation, 9 (5), pp. 2179-2188.<\/li><\/ul>\n\n\n\n<ul><li>Salvad\u00f3, M.A., Pertierra, P., Morales-Garc\u00eda, A., Men\u00e9ndez, J.M., Recio, J.M. Understanding chemical changes across the \u03b1-cristobalite to stishovite transition path in silica. Journal of Physical Chemistry C, 117 (17), pp. 8950-8958.<\/li><\/ul>\n\n\n\n<ul><li>Morales-Garc\u00eda, A., Marqu\u00e9s, M., Men\u00e9ndez, J.M., Santamar\u00eda-P\u00e9rez, D., Baonza, V.G., Recio, J.M. First-principles study of structure and stability in Si-C-O-based materials. Theoretical Chemistry Accounts, 132 (1), art. no. 1308, pp. 1-5.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2012<\/h2>\n\n\n\n<ul><li>Contreras-Garc\u00eda, J., Calatayud, M., Piquemal, J.-P., Recio, J.M. Ionic interactions: Comparative topological approach. Computational and Theoretical Chemistry, 998, pp. 193-201.<\/li><\/ul>\n\n\n\n<ul><li>Ouahrani, T., Menendez, J.M., Marqu\u00e9s, M., Contreras-Garc\u00eda, J., Baonza, V.G., Recio, J.M. Local pressures in Zn chalcogenide polymorphs. EPL, 98 (5), art. no. 56002, .<\/li><\/ul>\n\n\n\n<ul><li>Santamar\u00eda-P\u00e9rez, D., Marqu\u00e9s, M., Chuli\u00e1-Jord\u00e1n, R., Menendez, J.M., Gomis, O., Ruiz-Fuertes, J., Sans, J.A., Errandonea, D., Recio, J.M. Compression of silver sulfide: X-ray diffraction measurements and total-energy calculations. Inorganic Chemistry, 51 (9), pp. 5289-5298.<\/li><\/ul>\n\n\n\n<ul><li>Contreras-Garc\u00eda, J., Marqu\u00e9s, M., Silvi, B., Recio, J.M. Bonding changes along solid-solid phase transitions using the electron localization function approach. Modern Charge-Density Analysis, pp. 625-658.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2011<\/h2>\n\n\n\n<ul><li>J. Contreras-Garc\u00eda and J. M. Recio. On bonding in ionic crystals. <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/jp106370z\">J. Phys. Chem. C. 115, pp. 257 &#8211; 263.<\/a> <\/li><li>J. Contreras-Garc\u00eda and J. M. Recio. Electron delocalization and bond formation under the ELF framework. Theor.  Chem. Acc. 128, pp. 411 &#8211; 418.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2010<\/h2>\n\n\n\n<ul><li>79. J. Contreras-Garc\u00eda and J. M. Recio. Electron delocalization and bond formation under the ELF framework. Theor. Chem. Acc. (accepted)<\/li><li>80. J. Contreras-Garc\u00eda and J. M. Recio. On bonding in ionic crystals. J. Phys. Chem. C (submitted)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2009<\/h2>\n\n\n\n<ul><li>69. J. Contreras-Garc\u00eda, A. Mart\u00edn Pend\u00e1s, B. Silvi, and J. M. Recio. Bases for understanding polymerization under pressure: the practical case of CO2.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp8069546?journalCode=jpcbfk&amp;quickLinkVolume=113&amp;quickLinkPage=1068&amp;volume=113\">J. Phys. Chem. B 113, 1068 (2009)<\/a><\/li><li>70. J. Contreras-Garc\u00eda and J. M. Recio. From molecular to polymeric CO2: bonding transformations under pressure.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a909546928~frm=titlelink\">High Pressure Res. 29, 113 (2009)<\/a><\/li><li>71. L. Gracia, J. Contreras-Garc\u00eda, A. Beltr\u00e1n, and J. M. Recio. Bonding changes across the \u03b1-cristobalite &#8211;&gt; stishovite transition path in silica.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a909546768~frm=titlelink\">High Pressure Res. 29, 93 (2009)<\/a><\/li><li>72. A. Waskowska, L. Gerward, J. Staun Olsen, M. Marqu\u00e9s, J. Contreras-Garc\u00eda, and J. M. Recio. The bulk modulus of cubic spinel selenides: an experimental and theoretical study.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a909546593~frm=titlelink\">High Pressure Res. 29, 72 (2009)<\/a><\/li><li>73. M. Taravillo, E. del Corro, J. Contreras-Garc\u00eda, A. Mart\u00edn Pend\u00e1s, M. Fl\u00f3rez, J. M. Recio, and V. Garc\u00eda Baonza. Universal compressibility behaviour of ions in ionic crystals.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a909547081~frm=titlelink\">High Pressure Res. 29, 97 (2009)<\/a><\/li><li>74. J. Contreras-Garc\u00eda, A. Mart\u00edn Pend\u00e1s, B. Silvi, and J. M. Recio. Computation of local and global properties of the ELF topology in crystals.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/ct800420n\">J. Chem. Theory Comput. 5, 164 (2009)<\/a><\/li><li>75. M. Fl\u00f3rez, M. Marqu\u00e9s, J. Contreras-Garc\u00eda, and J. M. Recio. Quantum-mechanical calculations of zircon to reidite transition pathways in ZrSiO4.<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v79\/i10\/e104101\">&nbsp;Phys. Rev. B 79, 104101 (2009)<\/a><\/li><li>76. F.Tielens, M. Calatayud, R. Franco, J. M. Recio, J. P\u00e9rez-Ramirez, and C. Minot. Theoretical investigation of the inversion parameter on Co3-sAlsO4 (s=0-3) oxide spinels.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/01672738\">Solid State Ionics 180, 1011 (2009)<\/a><\/li><li>77. M. Fl\u00f3rez, M. Marqu\u00e9s, J. Contreras-Garc\u00eda, and J. M. Recio. Quantum-mechanical calculations of zircon to reidite transition pathways in ZrSiO4.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v79\/i18\/e189903\">Phys. Rev. B 79, 189903(E) (2009)<\/a><\/li><li>78. J. Contreras-Garc\u00eda, P. Mori-S\u00e1nchez, B. Silvi, and J. M. Recio. A quantum chemical interpretation of compressibility in solids.<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/ct900224w?journalCode=jctcce&amp;quickLinkVolume=5&amp;quickLinkPage=2108&amp;volume=5\">&nbsp;J. Chem. Theory Comput. 5, 2108 (2009)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2008<\/h2>\n\n\n\n<ul><li>65. J. Contreras-Garc\u00eda, A. Mart\u00edn Pend\u00e1s, B. Silvi, and J. M. Recio. Useful Applications of the Electr\u00f3n Localization Function in High Pressure Cristal Chemistry.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00223697\">J. Phys. Chem. Solids 69, 2204 (2008)<\/a><\/li><li>66. M. Marqu\u00e9s, J. Contreras-Garc\u00eda, M. Fl\u00f3rez, and J. M. Recio. On the mechanism of the zircon-reidite pressure induced transformation.<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00223697\">&nbsp;J. Phys. Chem. Solids 69, 2277 (2008)<\/a><\/li><li>67. J. Contreras-Garc\u00eda, A. Mart\u00edn Pend\u00e1s, and J. M. Recio. How ELF quantifies and pictures chemical changes in a solid: the B3-B1 pressure induced phase transition in BeO.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp800685u?journalCode=jpcbfk&amp;quickLinkVolume=112&amp;quickLinkPage=9787&amp;volume=112\">J. Phys. Chem. B 112, 9787 (2008)<\/a><\/li><li>68. R. Franco, F. Tielens, M. Calatayud, and J. M. Recio. Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects.<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a906728897~frm=titlelink\">&nbsp;High Pressure Res. 28, 521 (2008)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2006<\/h2>\n\n\n\n<ul><li>61. F. Tielens, M. Calatayud, R. Franco, J. M. Recio, J. P\u00e9rez-Ram\u00edrez, and C. Minot. A Periodic DFT Study of the Structural and Electronic Properties of Bulk CoAl2O4 Spinel.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp053375l?journalCode=jpcbfk&amp;quickLinkVolume=110&amp;quickLinkPage=988&amp;volume=110\">J. Phys. Chem. B 110, 988 (2006)<\/a><\/li><li>62. A. Vegas, D. Santamar\u00eda-P\u00e9rez, M. Marqu\u00e9s, M. Fl\u00f3rez, V. Garc\u00eda-Baonza, and J. M. Recio. Anions in metallic matrices model: application to the aluminium chemistry.&nbsp;<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1107\/S0108768105039303\/abstract\">Acta Cryst. B 62, 220 (2006)<\/a><\/li><li>63. M. Marqu\u00e9s. M. Fl\u00f3rez, J. M. Recio, D. Santamar\u00eda-P\u00e9rez, A. Vegas, and V. Garc\u00eda-Baonza. Structure, Metastability, and Electron Density of Al Lattices in Light of the Model of Anions in metallic matrices.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp063883a?journalCode=jpcbfk&amp;quickLinkVolume=110&amp;quickLinkPage=18609&amp;volume=110\">J. Phys. Chem. B 110, 18609 (2006)<\/a><\/li><li>64. M. Marqu\u00e9s. M. Fl\u00f3rez, J. M. Recio, L. Gerward, and J. Staun Olsen. Structure and stability of ZrSiO4 under hydrostatic pressure.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v74\/i1\/e014104\">Phys. Rev. B 74, 014104 (2006)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2005<\/h2>\n\n\n\n<ul><li>60. L. Gerward, J. Z. Jiang, J. Staun Olsen, J. M. Recio, and A. Waskowska. X-ray diffraction at high pressures and high or low temperatures using synchrotron radiation. Applications in studies of spinel structures.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/09258388\">J. Compounds and Alloys 401, 11 (2005)<\/a><\/li><li><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2004<\/h2>\n\n\n\n<ul><li>56. W. Paszkowicz, R. Minikayev, P. Piszora, M. Knapp, C. Bahtz, J. M. Recio, M. Marqu\u00e9s, P. Mori-S\u00e1nchez, L. Gerward, and J. Z. Jiang. Thermal expansion of spinel-type Si3N4.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v69\/i5\/e052103\">Phys. Rev. B 69, 052403 (2004)<\/a><\/li><li>57. L. Gracia, M. Marqu\u00e9s, A. Beltr\u00e1n, A. Mart\u00edn Pend\u00e1s, and J. M. Recio. Bonding and compressibility in molecular and polymeric phases of solid CO2.&nbsp;<a href=\"http:\/\/iopscience.iop.org\/0953-8984\/16\/14\/038\">J. Phys. Condens. Matter 16, 51263 (2004)<\/a><\/li><li>58. A.Waskowska, L. Gerward, J. Staun Olsen, M. Feliz, R. Llusar, L. Gracia, M. Marqu\u00e9s, and J. M. Recio. High-pressure behavior of selenium based spinels and related structures &#8211; an experimental and theoretical study.&nbsp;<a href=\"http:\/\/iopscience.iop.org\/0953-8984\/16\/1\/006\">J. Phys. Condens. Matter 16, 53 (2004)<\/a><\/li><li>59. M. Marqu\u00e9s, J. Osorio, R. Ahuja, M. Fl\u00f3rez, and J. M. Recio. Pressure effects on the structure and vibrations of beta- and gamma-C3N4. <a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v70\/i10\/e104114\">Phys. Rev. B 70, 104114 (2004)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2003<\/h2>\n\n\n\n<ul><li>52. E. Francisco, M. Bermejo, V. Garc\u00eda Baonza, L. Gerward, and J. M. Recio. Spinodal equation of state for rutile TiO2.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v67\/i6\/e064110\">Phys. Rev. B 67, 064110 (2003)<\/a><\/li><li>53. M. Marqu\u00e9s, M. Fl\u00f3rez, M. A. Blanco, and J. M. Recio. Role of polarization effects in the prediction of an orthorhombic pressure-induced phase in alkali halides.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v68\/i1\/e014110\">Phys. Rev. B 68, 14110 (2003)<\/a><\/li><li>54. P. Mori-S\u00e1nchez, M. Marqu\u00e9s, A. Beltr\u00e1n, J. Z. Jiang, L. Gerward, and J. M.Recio. Origin of the low compressibility in hard nitride spinels.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v68\/i6\/e064115\">Phys. Rev. B 68, 64115 (2003)<\/a><\/li><li>55. R. Franco, P. Mori-S\u00e1nchez, J. M. Recio, and R. Pandey. Theoretical compressibilities of highpressure ZnTe polymorphs.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v68\/i19\/e195208\">Phys. Rev. B 68, 195208 (2003)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2002<\/h2>\n\n\n\n<ul><li>45. M. Marqu\u00e9s, M. Fl\u00f3rez, M. A. Blanco, and J. M. Recio. Role of polarization effects in the prediction of an orthorhombic high-pressure phase in NaBr.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/title~content=g713717904~db=all?stem=2#messages\">High Pressure Res 22, 439 (2002)<\/a><\/li><li>46. J. M. Recio, M. Fl\u00f3rez, E. Francisco, M. A. Blanco, and A. Mart\u00edn Pend\u00e1s. Microscopic study of the rock salt\u2013caesium chloride phase stability in alkali halides.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a713717878~frm=titlelink\">High Pressure Res. 22, 443(2002)<\/a><\/li><li>47. A. Beltr\u00e1n, L. Gracia, J. Andr\u00e9s, R. Franco, and J. M. Recio. Stability of MgAl2O4 under high-pressure conditions.<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a713717896~frm=titlelink\">&nbsp;High Pressure Res. 22, 447 (2002)<\/a><\/li><li>48. J. Z. Jiang, H. Lindelov, L. Gerward, K. Stahl, J. M. Recio, P. Mori-S\u00e1nchez, S. Carlson, M. Mezouar, E. Dooryhee, A. Fitch, and D. J. Frost. Compressibility and thermal expansion of cubic silicon nitride.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v65\/i16\/e161202\">Phys. Rev. B 65, R161202 (2002)<\/a><\/li><li>49. M. Fl\u00f3rez, J. M. Recio, E. Francisco, M. A. Blanco, and A. Mart\u00edn Pend\u00e1s. First-principles study of the rock salt-cesium chloride relative phase stability in alkali halides.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v66\/i14\/e144112\">Phys. Rev. B 66, 144112 (2002)<\/a><\/li><li>50. P. Mori-S\u00e1nchez, J. M. Recio, B. Silvi, C. Sousa, A. Mart\u00edn Pend\u00e1s, V. Lua\u00f1a, and F. Illas. Rigorous characterization of oxygen vacancies in ionic oxides.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v66\/i7\/e075103\">Phys. Rev. B 66, 075103 (2002)<\/a><\/li><li>51. L. Gracia, A. Beltr\u00e1n, J. Andr\u00e9s, R. Franco, and J. M. Recio. Quantum-mechanical simulation of MgAl2O4 under high pressure.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v66\/i22\/e224114\">Phys. Rev. B 66, 224114 (2002)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2001<\/h2>\n\n\n\n<ul><li>41. J. M. Recio, R. Franco, A. Mart\u00edn Pend\u00e1s, M. A. Blanco, L. Pueyo, and R. Pandey. Theoretical explanation of the uniform compressibility behavior observed in oxide spinels.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v63\/i18\/e184101\">Phys. Rev. B 63 184101 (2001)<\/a><\/li><li>42. P. Mori-S\u00e1nchez, R. Franco, A. Mart\u00edn Pend\u00e1s, V. Lua\u00f1a, and J. M. Recio. Microscopic an\u00e1lisis of the compressibility in the spinel phase of Si3N4.&nbsp;<a href=\"http:\/\/iopscience.iop.org\/0295-5075\/54\/6\/760\">Europhys. Lett. 54, 760 (2001)<\/a><\/li><li>43. V. Lua\u00f1a, J. M. Recio, A. Mart\u00edn Pend\u00e1s, M. A. Blanco, and L. Pueyo. Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v64\/i10\/e104102\">Phys. Rev. B 64 104102 (2001)<\/a><\/li><li>44. M. Calatayud, P. Mori-S\u00e1nchez, A. Beltr\u00e1n, A. Mart\u00edn Pend\u00e1s, E. Francisco, J. Andr\u00e9s, and J. M. Recio. Quantum-mechanical analysis of the equation of state of anatase TiO2.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v64\/i18\/e184113\">Phys. Rev. B 64, 184113 (2001)<\/a><\/li><li><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2000<\/h2>\n\n\n\n<ul><li>33. K. Xiang, R. Pandey, J. M. Recio, E. Francisco, and J. M. Newsam. A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3, and Cr2O4.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp990171u\">J. Phys. Chem. A 104, 990 (2000)<\/a><\/li><li>34. A. Costales, M. A. Blanco, R. Pandey, and J. M. Recio. Theoretical Characterization of the High-Pressure Phases of PbF2.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v61\/i17\/p11359_1\">Phys. Rev. B 61, 11359 (2000)<\/a><\/li><li>35. A. K. Kandalam, R. Pandey, M. A. Blanco, A. Costales, J. M. Recio, and J. M. Newsam. First Principles Study of Polyatomic clusters of AlN, GaN, and InN. Part I. Structure, Stability, Vibrations, and Ionization.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp994308s?journalCode=jpcbfk&amp;quickLinkVolume=104&amp;quickLinkPage=4361&amp;volume=104\">J. Phys. Chem. B 104, 4361 (2000)<\/a><\/li><li>36. A. Costales, A. K. Kandalam, A. Mart\u00edn Pend\u00e1s, M. A. Blanco, J. M. Recio, and R. Pandey. First Principles Study of Polyatomic clusters of AlN, GaN, and InN. Part II. Chemical bonding.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp994309k?journalCode=jpcbfk&amp;quickLinkVolume=104&amp;quickLinkPage=4368&amp;volume=104\">J. Phys. Chem. B 104, 4368 (2000)<\/a><\/li><li>37. T. Arlt, M. Bermejo, M. A. Blanco, L. Gerward, J. Z. Jiang, J. Staun Olsen, and J. M. Recio. High-Pressure Polymorphs of Anatase TiO2.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v61\/i21\/p14414_1\">Phys. Rev. B 61, 14414 (2000)<\/a><\/li><li>38. M. A. Blanco, J. M. Recio, A. Costales, and R. Pandey. Transition path for the B3-B1 phase transformation in semiconductors.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v62\/i16\/pR10599_1\">Phys. Rev. B 62, R10599 (2000)<\/a><\/li><li>39. R. Pandey, M. C. Ohmer, A. Costales, and J. M. Recio,. Modeling of the properties of dopants in the NLO semiconductor CdGeAs2.<a href=\"http:\/\/www.mrs.org\/s_mrs\/sec_subscribe.asp?CID=17138&amp;DID=218819&amp;action=detail\">&nbsp;MRS Symposium Proceeding Series 607, 471 (2000)<\/a><\/li><li>40. A. Mart\u00edn Pend\u00e1s, A. Costales, M. A. Blanco, J. M. Recio, and V. Lua\u00f1a. Local compressibilities in crystals.<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v62\/i21\/p13970_1\">&nbsp;Phys. Rev. B 62, 13970 (2000)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1999<\/h2>\n\n\n\n<ul><li>31. M. A. Blanco, J. M. Recio, E. Francisco, A. Costales, V. Lua\u00f1a, and A. Mart\u00edn Pend\u00e1s. Strategies for determining and using ab initio interionic potentials.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752481239~frm=titlelink\">Radiation Effects and Defects in Solids 151, 223 (1999)<\/a><\/li><li>32. R. Pandey, J. D. Gale, S. K. Sampath, and J. M. Recio. Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate.&nbsp;<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/j.1151-2916.1999.tb02248.x\/abstract\">J. Amer. Cer. Soc. 82, 3337 (1999)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1998<\/h2>\n\n\n\n<ul><li>25. R. Franco, J. M. Recio, and L. Pueyo. Ab initio perturbed ion description of the equation of state and a high pressure phase transition of Al2O3.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science?_ob=PublicationURL&amp;_cdi=5545&amp;_pubType=J&amp;_acct=C000049640&amp;_version=1&amp;_urlVersion=0&amp;_userid=971488&amp;md5=30d5c354148ebe8e47f8679b85b10e5d&amp;jchunk=90#90\">J. Mol. Struct. (THEOCHEM) 426, 233 (1998)<\/a><\/li><li>26. S. Veliah, K. Xiang, R. Pandey, J. M. Recio, and J. M. Newsam. Density functional study of chromium oxide clusters: structures, vibrations, and stability.&nbsp;<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp972546m\">J. Phys. Chem. B 102, 1126 (1998)<\/a><\/li><li>27. E. Francisco, J. M. Recio, M. A. Blanco, A. Mart\u00edn Pend\u00e1s, and A. Costales. Quantum-mechanical study of thermodynamic and bonding properties of MgF2.<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp972516j\">&nbsp;J. Phys. Chem. A 102, 1595 (1998)<\/a><\/li><li>28. J. M. Recio, M. A. Blanco, V. Lua\u00f1a, R. Pandey, L. Gerward, and J. Staun Olsen. Compressibility of the high-pressure rocksalt phase of ZnO.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v58\/i14\/p8949_1\">Phys. Rev. B 58, 8949 (1998)<\/a><\/li><li>29. P. Zapol, R. Pandey, M. Seel, J. M. Recio, and M. C. Ohmer. Density Functional Study of the structure, thermodynamics and electronic properties of CdGeAs2.&nbsp;<a href=\"http:\/\/iopscience.iop.org\/0953-8984\/11\/23\/306\">J. Phys. Condens. Matter 11, 4517 (1998)<\/a><\/li><li>30. R. Pandey, M. C. Ohmer, A. Costales, and J. M. Recio,. Atomistic calculations of dopant binding energies in ZnGeP2.&nbsp;<a href=\"http:\/\/www.mrs.org\/s_mrs\/sec_subscribe.asp?CID=12290&amp;DID=238739&amp;action=detail\">MRS Symposium Proceeding Series 484, 525 (1998)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1997<\/h2>\n\n\n\n<ul><li>24. A. Mart\u00edn Pend\u00e1s, J. M. Recio, E. Francisco, V. Lua\u00f1a. Universal-binding-energy relations across the rock-salt-cesium chloride phase transition in alkali halides.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v56\/i6\/p3010_1\">Phys. Rev. B 56, 3010 (1997)<\/a>.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1996<\/h2>\n\n\n\n<ul><li>22. R. Franco, M. A. Blanco, A. Mart\u00edn Pend\u00e1s, E. Francisco, and J. M. Recio. Atomistic simulation of the pressure-temperature-volume diagram in \u03b1-Al2O3.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00381098\">Solid State Commun. 98, 41 (1996)<\/a><\/li><li>23. M. A. Blanco, A. Mart\u00edn Pend\u00e1s, E. Francisco, J. M. Recio, and R. Franco. Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3.<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/01661280\">&nbsp;J. Mol. Struct. (THEOCHEM) 368, 245 (1996)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1995<\/h2>\n\n\n\n<ul><li>14. E. Francisco, J. M. Recio, M. A. Blanco, A. Mart\u00edn Pend\u00e1s, L. Pueyo. Derivation of electron gas interatomic potentials from quantum-mechanical descriptions of ions in crystals.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v51\/i5\/p2703_1\">Phys. Rev. B 51, 2703 (1995)<\/a><\/li><li>15. E. Francisco, J. M. Recio, A. Mart\u00edn Pend\u00e1s. Inference of crystal properties from cluster magnitudes.&nbsp;<a href=\"http:\/\/jcp.aip.org\/resource\/1\/jcpsa6\/v103\/i1\/p432_s1\">J. Chem. Phys. 103, 432 (1995)<\/a><\/li><li>16. E. Francisco, J. M. Recio, M. A. Blanco, A. Mart\u00edn Pend\u00e1s. Modeling the O2- -O2- interactions for atomistic simulations.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v51\/i17\/p11289_1\">Phys. Rev. B 51, 11289 (1995)<\/a><\/li><li>17. R. Franco, J. M. Recio, A. Mart\u00edn Pend\u00e1s, E. Francisco, V. Lua\u00f1a, and L. Pueyo. Theoretical study of the coordination of the Cr3+ in \u03b1-Al2O3.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752467929~frm=titlelink\">Rad. Eff. Def. Solids 134, 123 (1995)<\/a><\/li><li>18. M. Fl\u00f3rez, J. M. Recio, A. Mart\u00edn Pend\u00e1s, E. Francisco, and V. Lua\u00f1a. Energetics of the RbF + CaF2\u2192 RbCaF3 solid state reaction: a first-principles study.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752467945~frm=titlelink\">Rad. Eff. Def. Solids 134, 193 (1995)<\/a><\/li><li>19. E. Francisco,, J. M. Recio, M. A. Blanco, A. Mart\u00edn Pend\u00e1s, and L. Pueyo. Effects of a quantum crystal potential on the derivation of electron gas interionic energies.<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752467946~frm=titlelink\">&nbsp;Rad. Eff. Def. Solids 134, 197 (1995)<\/a><\/li><li>20. A. Mart\u00edn Pend\u00e1s, J. M. Recio, M. Fl\u00f3rez, M. A. Blanco, and E. Francisco. Stability of B1 and B2 phases from electronic density topology considerations.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752467947~frm=titlelink\">Rad. Eff. Def. Solids 134, 201 (1995)<\/a><\/li><li>21. D. J. Groh, R. Pandey, and J. M. Recio. Local relaxations and optical properties of Cr3+ in MgO.&nbsp;<a href=\"http:\/\/www.informaworld.com\/smpp\/content~db=all~content=a752467930~frm=titlelink\">Rad. Eff. Def. Solids 134, 127 (1995)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1994<br><\/h2>\n\n\n\n<ul><li>10. D. J. Groh, R. Pandey, and J. M. Recio. Embedded-quantum-cluster study of local relaxations and optical properties of Cr3+ in MgO. <a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v50\/i20\/p14860_1\">Phys. Rev. B 50, 14860 (1994)<\/a><\/li><li><\/li><li>11. A. Mart\u00edn Pend\u00e1s, V. Lua\u00f1a, J. M. Recio, M. Fl\u00f3rez, E. Francisco, M. A. Blanco, L. N. Kantorovich. Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v49\/i5\/p3066_1\">Phys. Rev. B 49, 3066 (1994)<\/a><\/li><li>12. A. Mart\u00edn Pend\u00e1s, J. M. Recio, M. Fl\u00f3rez, V. Lua\u00f1a, M. Bermejo. Static simulations of CaF2 polymorphs.<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v49\/i9\/p5858_1\">&nbsp;Phys. Rev. B 49, 5858 (1994)<\/a><\/li><li>13. A. Sutjianto, R. Pandey, and J. M. Recio. Structure and stability of BN microclusters: ab initio calculations for (BN)n (n=2-4).<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/qua.560520120\/abstract\">&nbsp;Int. J. Quant. Chem. 52, 199 (1994)<\/a><\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1993<\/h2>\n\n\n\n<ul><li>1. J. M. Recio and R. Pandey. Ab initio study of neutral and ionized microclusters of MgO.&nbsp;<a href=\"http:\/\/pra.aps.org\/abstract\/PRA\/v47\/i3\/p2075_1\">Phys. Rev. A 47, 2075 (1993)<\/a><\/li><li>2. J. M. Recio, A. Mart\u00edn Pend\u00e1s, E. Francisco, M. Fl\u00f3rez, and V. Lua\u00f1a. Low- and high-pressure ab initio equations of state for the alkali chlorides.<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v48\/i9\/p5891_1\">&nbsp;Phys. Rev. B 48, 5891 (1993)<\/a><\/li><li>3. J. M. Recio, R. Pandey, A. Ayuela, and A. B. Kunz. Molecular orbital calculations on (MgO)n and (MgO)n+ clusters (n=1-13).&nbsp;<a href=\"http:\/\/jcp.aip.org\/resource\/1\/jcpsa6\/v98\/i6\/p4783_s1\">J. Chem. Phys. 98, 4783 (1993)<\/a><\/li><li>4. V. Lua\u00f1a, A. Mart\u00edn Pend\u00e1s, J. M. Recio, E. Francisco, and M. Bermejo. Quantum mechanical cluster calculations on ionic materials: The ab initio perturbed ion (version 7) program.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00104655\">Computer Physics Communications 77, 107 (1993)<\/a><\/li><li>5. J. M. Recio, R. Pandey, and V. Lua\u00f1a. Quantum-mechanical modelling of the high pressure state equations of ZnO and ZnS.&nbsp;<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v47\/i6\/p3401_1\">Phys. Rev. B 47, 3401 (1993)<\/a><\/li><li>6. J. M. Recio, E. Francisco, M. Fl\u00f3rez, and A. Mart\u00edn Pend\u00e1s. Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations.&nbsp;<a href=\"http:\/\/iopscience.iop.org\/0953-8984\/5\/28\/012\">J. Phys. Condens. Matter 5, 4975 (1993)<\/a><\/li><li>7. U. Puntambekar, J. M. Recio, and R. Pandey. Defect energy calculations of alkali chlorides using ab initio potentials.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00381098\">Solid State Commun. 85, 423 (1993)<\/a><\/li><li>8. M. Bermejo, J. M. Recio, M. Fl\u00f3rez, V. Lua\u00f1a, and L. Pueyo. Stability of transition-metal impurities in ionic fluorides from approximate Hartree-Fock cluster calculations.&nbsp;<a href=\"http:\/\/www.sciencedirect.com\/science\/journal\/00224596\">J. Solid State Chem. 102, 226 (1993)<\/a><\/li><li>9. J. M. Recio, A. Ayuela, R. Pandey, and A. B. Kunz. Quantum mechanical calculations of stoichiometric MgO clusters.&nbsp;<a href=\"http:\/\/www.springerlink.com\/content\/p51670753w711158\/\">Z. Phys. D 26, S 237 (1993)<\/a><\/li><\/ul>\n\n\n\n<p><br><\/p>\n\n\n\n<p><br><\/p>\n","protected":false},"excerpt":{"rendered":"<p>2022 J Manuel Recio, \u00c1lvaro Lobato, Hussien H Osman, Miguel \u00c1ngel Salvad\u00f3, \u00c1ngel Vegas. The structures of inorganic crystals: A rational explanation from the chemical pressure approach and the anions in metallic matrices model. 2022 (Elsevier) Pilar Pertierra, Miguel A Salvad\u00f3, Ruth Franco, J Manuel Recio. Pressure and temperature stability boundaries of cubic SiC polymorphs: &hellip; <\/p>\n<p class=\"link-more\"><a href=\"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/articles\/\" class=\"more-link\">Continuar leyendo<span class=\"screen-reader-text\"> \u00abArticles\u00bb<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"_links":{"self":[{"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/pages\/137"}],"collection":[{"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/comments?post=137"}],"version-history":[{"count":26,"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/pages\/137\/revisions"}],"predecessor-version":[{"id":377,"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/pages\/137\/revisions\/377"}],"wp:attachment":[{"href":"https:\/\/www.unioviedo.es\/qtcmat\/index.php\/wp-json\/wp\/v2\/media?parent=137"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}