Articles – Theoretical and Computational Chemistry of Materials

2022

J Manuel Recio, Álvaro Lobato, Hussien H Osman, Miguel Ángel Salvadó, Ángel 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 Salvadó, Ruth Franco, J Manuel Recio. Pressure and temperature stability boundaries of cubic SiC polymorphs: a first-principles investigation. Phys. Chem. Chem. Phys., 2022,24, 16228-16236

Artem A. Babaryk, Ievgen V. Odynets, Álvaro Lobato, Alaa Adawy, J. Manuel Recio, and Santiago Garcia-Granda. Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials ATa₂V₂O₁₁ (A = Sr, Pb). The Journal of Physical Chemistry C.

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. High-Pressure and High-Temperature Chemistry of Phosphorus and Nitrogen: Synthesis and Characterization of α- and γ-P₃N₅. Inorg. Chem. 2022, 61, 31, 12165–12180.

A Castro-González, E Díez Alonso, J Menéndez Blanco, J Livingston, J P de Leon, J Lillo-Box, J Korth, S Fernández Menéndez, J M Recio, F Izquierdo-Ruiz, A Coya Lozano, F García de la Cuesta, N Gómez Hernández, J R Vidal Blanco, R Hevia Díaz, R Pardo Silva, S Pérez Acevedo, J Polancos Ruiz, P Padilla Tijerín, D Vázquez García, S L Suárez Gómez, F García Riesgo, C González Gutiérrez, L Bonavera, J González-Nuevo, C Rodríguez Pereira, F Sánchez Lasheras, M L Sánchez Rodríguez, R Muñiz, J D Santos Rodríguez, F J de Cos Juez. The K2-OjOS Project: New and revisited planets and candidates in K2 campaigns 5, 16, & 18. Monthly Notices of the Royal Astronomical Society, 509 (1), pp. 1075–1095.

2021

Lobato, A., Salvadó, M.A., Recio, J.M. Comment on “Uncommon structural and bonding properties in Ag16B4O10” by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen,Chem. Sci., 2020,11, 962. Chemical Science, 12 (40), pp. 13588-13592.

Lobato, A., Recio-Poo, M., Otero-De-la-Roza, A., Salvadó, 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

Lobato, A., Salvadó, M.A., Recio, J.M., Taravillo, M., Baonza, V.G. Highs and Lows of Bond Lengths: Is There Any Limit? Angewandte Chemie – International Edition, 60 (31), pp. 17028-17036.

Andrada-Chacón, A., Morales-García, Á., Salvadó, M.A., Pertierra, P., Franco, R., Garbarino, G., Taravillo, M., Barreda-Argüeso, J.A., González, J., García Baonza, V., Recio, J.M., Sánchez-Benítez, J. Pressure-Driven Metallization in Hafnium Diselenide. Inorganic Chemistry, 60 (3), pp. 1746-1754

Recio-Poo, M., Lobato, A., Otero-De-la-Roza, A., Salvadó, 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.

D Abbasi-Pérez, H Sang, FLQ Junqueira, A Sweetman, JM Recio, … Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface. The Journal of Physical Chemistry Letters 12 (46), 11383-11390

2020

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.

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.

Lobato, Á., Osman, H.H., Salvadó, M.A., Pertierra, P., Vegas, Á., 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.

2019

Chorfi, H., Lobato, Á., Boudjada, F., Salvadó, 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, .

Sang, H., Abbasi-Pérez, 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.

Abbasi-Pérez, D., Sang, H., Pérez-García, 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.

Lobato, A., Osman, H.H., Salvadó, 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.

Abbasi-Pérez, D., Sang, H., Pérez-García, 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.

2018

Osman, H.H., Andrés, J., Salvadó, 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.

Osman, H.H., Salvadó, 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.

2017

Contreras-García, J., Marqués, M., Recio, J.M. Microscopic analysis of AgCl polymorphism. Theoretical Chemistry Accounts, 136 (6), art. no. 74, .

Menéndez, 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, .

Salvadó, 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.

2016

Izquierdo-Ruiz, F., Otero-de-la-Roza, A., Contreras-García, 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, .

Menéndez, C., Lobato, A., Abbasi-Pérez, D., Fernández-Núñez, J., Baonza, V.G., Recio, J.M. Anharmonicity effects in the frictionlike mode of graphite. Physical Review B, 93 (14), art. no. 144112, .

Guedda, H.Z., Ouahrani, T., Morales-García, A., Franco, R., Salvadó, 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.

Osman, H.H., Pertierra, P., Salvadó, 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.

2015

Marqués, M., Morales-García, A., Menéndez, J.M., Baonza, V.G., Recio, J.M. A novel crystalline SiCO compound. Physical Chemistry Chemical Physics, 17 (38), pp. 25055-25060.

Abbasi-Pérez, 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.

Contreras-García, J., Marqués, M., Menéndez, J.M., Recio, J.M. From ELF to compressibility in solids. International Journal of Molecular Sciences, 16 (4), pp. 8151-8167.

Izquierdo-Ruiz, F., Menéndez, 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.

Izquierdo-Ruiz, F., Otero-De-La-Roza, A., Contreras-Garciá, J., Menéndez, 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.

2014

Abbasi-Pérez, D., Menéndez, J.M., Recio, J.M., Otero-De-La-Roza, A., Del Corro, E., Taravillo, M., Baonza, V.G., Marqués, M. Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction. Physical Review B – Condensed Matter and Materials Physics, 90 (5), art. no. 054105, .

Abbasi-Pérez, 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.

Ouahrani, T., Franco, R., Menéndez, J.M., Marqués, M., Recio, J.M. Microscopic partition of pressure and elastic constants in CdTe polymorphs. Journal of Alloys and Compounds, 592, pp. 150-156.

2013

García-Revilla, M.A., Francisco, E., Martín Pendás, A., Recio, J.M., Bartolomei, M., Hernández, M.I., Campos-Martínez, J., Carmona-Novillo, E., Hernández-Lamoneda, R. Chemical interactions and spin structure in (O2)4: Implications for the ε-O2 phase. Journal of Chemical Theory and Computation, 9 (5), pp. 2179-2188.

Salvadó, M.A., Pertierra, P., Morales-García, A., Menéndez, J.M., Recio, J.M. Understanding chemical changes across the α-cristobalite to stishovite transition path in silica. Journal of Physical Chemistry C, 117 (17), pp. 8950-8958.

Morales-García, A., Marqués, M., Menéndez, J.M., Santamaría-Pérez, 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.

2012

Contreras-García, J., Calatayud, M., Piquemal, J.-P., Recio, J.M. Ionic interactions: Comparative topological approach. Computational and Theoretical Chemistry, 998, pp. 193-201.

Ouahrani, T., Menendez, J.M., Marqués, M., Contreras-García, J., Baonza, V.G., Recio, J.M. Local pressures in Zn chalcogenide polymorphs. EPL, 98 (5), art. no. 56002, .

Santamaría-Pérez, D., Marqués, M., Chuliá-Jordán, 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.

Contreras-García, J., Marqués, 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.

2011

J. Contreras-García and J. M. Recio. On bonding in ionic crystals. J. Phys. Chem. C. 115, pp. 257 – 263.
J. Contreras-García and J. M. Recio. Electron delocalization and bond formation under the ELF framework. Theor. Chem. Acc. 128, pp. 411 – 418.

2010

79. J. Contreras-García and J. M. Recio. Electron delocalization and bond formation under the ELF framework. Theor. Chem. Acc. (accepted)
80. J. Contreras-García and J. M. Recio. On bonding in ionic crystals. J. Phys. Chem. C (submitted)

2009

69. J. Contreras-García, A. Martín Pendás, B. Silvi, and J. M. Recio. Bases for understanding polymerization under pressure: the practical case of CO2. J. Phys. Chem. B 113, 1068 (2009)
70. J. Contreras-García and J. M. Recio. From molecular to polymeric CO2: bonding transformations under pressure. High Pressure Res. 29, 113 (2009)
71. L. Gracia, J. Contreras-García, A. Beltrán, and J. M. Recio. Bonding changes across the α-cristobalite –> stishovite transition path in silica. High Pressure Res. 29, 93 (2009)
72. A. Waskowska, L. Gerward, J. Staun Olsen, M. Marqués, J. Contreras-García, and J. M. Recio. The bulk modulus of cubic spinel selenides: an experimental and theoretical study. High Pressure Res. 29, 72 (2009)
73. M. Taravillo, E. del Corro, J. Contreras-García, A. Martín Pendás, M. Flórez, J. M. Recio, and V. García Baonza. Universal compressibility behaviour of ions in ionic crystals. High Pressure Res. 29, 97 (2009)
74. J. Contreras-García, A. Martín Pendás, B. Silvi, and J. M. Recio. Computation of local and global properties of the ELF topology in crystals. J. Chem. Theory Comput. 5, 164 (2009)
75. M. Flórez, M. Marqués, J. Contreras-García, and J. M. Recio. Quantum-mechanical calculations of zircon to reidite transition pathways in ZrSiO4. Phys. Rev. B 79, 104101 (2009)
76. F.Tielens, M. Calatayud, R. Franco, J. M. Recio, J. Pérez-Ramirez, and C. Minot. Theoretical investigation of the inversion parameter on Co3-sAlsO4 (s=0-3) oxide spinels. Solid State Ionics 180, 1011 (2009)
77. M. Flórez, M. Marqués, J. Contreras-García, and J. M. Recio. Quantum-mechanical calculations of zircon to reidite transition pathways in ZrSiO4. Phys. Rev. B 79, 189903(E) (2009)
78. J. Contreras-García, P. Mori-Sánchez, B. Silvi, and J. M. Recio. A quantum chemical interpretation of compressibility in solids. J. Chem. Theory Comput. 5, 2108 (2009)

2008

65. J. Contreras-García, A. Martín Pendás, B. Silvi, and J. M. Recio. Useful Applications of the Electrón Localization Function in High Pressure Cristal Chemistry. J. Phys. Chem. Solids 69, 2204 (2008)
66. M. Marqués, J. Contreras-García, M. Flórez, and J. M. Recio. On the mechanism of the zircon-reidite pressure induced transformation. J. Phys. Chem. Solids 69, 2277 (2008)
67. J. Contreras-García, A. Martín Pendás, and J. M. Recio. How ELF quantifies and pictures chemical changes in a solid: the B3-B1 pressure induced phase transition in BeO. J. Phys. Chem. B 112, 9787 (2008)
68. R. Franco, F. Tielens, M. Calatayud, and J. M. Recio. Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects. High Pressure Res. 28, 521 (2008)

2006

61. F. Tielens, M. Calatayud, R. Franco, J. M. Recio, J. Pérez-Ramírez, and C. Minot. A Periodic DFT Study of the Structural and Electronic Properties of Bulk CoAl2O4 Spinel. J. Phys. Chem. B 110, 988 (2006)
62. A. Vegas, D. Santamaría-Pérez, M. Marqués, M. Flórez, V. García-Baonza, and J. M. Recio. Anions in metallic matrices model: application to the aluminium chemistry. Acta Cryst. B 62, 220 (2006)
63. M. Marqués. M. Flórez, J. M. Recio, D. Santamaría-Pérez, A. Vegas, and V. García-Baonza. Structure, Metastability, and Electron Density of Al Lattices in Light of the Model of Anions in metallic matrices. J. Phys. Chem. B 110, 18609 (2006)
64. M. Marqués. M. Flórez, J. M. Recio, L. Gerward, and J. Staun Olsen. Structure and stability of ZrSiO4 under hydrostatic pressure. Phys. Rev. B 74, 014104 (2006)

2005

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. J. Compounds and Alloys 401, 11 (2005)

2004

56. W. Paszkowicz, R. Minikayev, P. Piszora, M. Knapp, C. Bahtz, J. M. Recio, M. Marqués, P. Mori-Sánchez, L. Gerward, and J. Z. Jiang. Thermal expansion of spinel-type Si3N4. Phys. Rev. B 69, 052403 (2004)
57. L. Gracia, M. Marqués, A. Beltrán, A. Martín Pendás, and J. M. Recio. Bonding and compressibility in molecular and polymeric phases of solid CO2. J. Phys. Condens. Matter 16, 51263 (2004)
58. A.Waskowska, L. Gerward, J. Staun Olsen, M. Feliz, R. Llusar, L. Gracia, M. Marqués, and J. M. Recio. High-pressure behavior of selenium based spinels and related structures – an experimental and theoretical study. J. Phys. Condens. Matter 16, 53 (2004)
59. M. Marqués, J. Osorio, R. Ahuja, M. Flórez, and J. M. Recio. Pressure effects on the structure and vibrations of beta- and gamma-C3N4. Phys. Rev. B 70, 104114 (2004)

2003

52. E. Francisco, M. Bermejo, V. García Baonza, L. Gerward, and J. M. Recio. Spinodal equation of state for rutile TiO2. Phys. Rev. B 67, 064110 (2003)
53. M. Marqués, M. Flórez, M. A. Blanco, and J. M. Recio. Role of polarization effects in the prediction of an orthorhombic pressure-induced phase in alkali halides. Phys. Rev. B 68, 14110 (2003)
54. P. Mori-Sánchez, M. Marqués, A. Beltrán, J. Z. Jiang, L. Gerward, and J. M.Recio. Origin of the low compressibility in hard nitride spinels. Phys. Rev. B 68, 64115 (2003)
55. R. Franco, P. Mori-Sánchez, J. M. Recio, and R. Pandey. Theoretical compressibilities of highpressure ZnTe polymorphs. Phys. Rev. B 68, 195208 (2003)

2002

45. M. Marqués, M. Flórez, M. A. Blanco, and J. M. Recio. Role of polarization effects in the prediction of an orthorhombic high-pressure phase in NaBr. High Pressure Res 22, 439 (2002)
46. J. M. Recio, M. Flórez, E. Francisco, M. A. Blanco, and A. Martín Pendás. Microscopic study of the rock salt–caesium chloride phase stability in alkali halides. High Pressure Res. 22, 443(2002)
47. A. Beltrán, L. Gracia, J. Andrés, R. Franco, and J. M. Recio. Stability of MgAl2O4 under high-pressure conditions. High Pressure Res. 22, 447 (2002)
48. J. Z. Jiang, H. Lindelov, L. Gerward, K. Stahl, J. M. Recio, P. Mori-Sánchez, S. Carlson, M. Mezouar, E. Dooryhee, A. Fitch, and D. J. Frost. Compressibility and thermal expansion of cubic silicon nitride. Phys. Rev. B 65, R161202 (2002)
49. M. Flórez, J. M. Recio, E. Francisco, M. A. Blanco, and A. Martín Pendás. First-principles study of the rock salt-cesium chloride relative phase stability in alkali halides. Phys. Rev. B 66, 144112 (2002)
50. P. Mori-Sánchez, J. M. Recio, B. Silvi, C. Sousa, A. Martín Pendás, V. Luaña, and F. Illas. Rigorous characterization of oxygen vacancies in ionic oxides. Phys. Rev. B 66, 075103 (2002)
51. L. Gracia, A. Beltrán, J. Andrés, R. Franco, and J. M. Recio. Quantum-mechanical simulation of MgAl2O4 under high pressure. Phys. Rev. B 66, 224114 (2002)

2001

41. J. M. Recio, R. Franco, A. Martín Pendás, M. A. Blanco, L. Pueyo, and R. Pandey. Theoretical explanation of the uniform compressibility behavior observed in oxide spinels. Phys. Rev. B 63 184101 (2001)
42. P. Mori-Sánchez, R. Franco, A. Martín Pendás, V. Luaña, and J. M. Recio. Microscopic análisis of the compressibility in the spinel phase of Si3N4. Europhys. Lett. 54, 760 (2001)
43. V. Luaña, J. M. Recio, A. Martín Pendás, M. A. Blanco, and L. Pueyo. Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal. Phys. Rev. B 64 104102 (2001)
44. M. Calatayud, P. Mori-Sánchez, A. Beltrán, A. Martín Pendás, E. Francisco, J. Andrés, and J. M. Recio. Quantum-mechanical analysis of the equation of state of anatase TiO2. Phys. Rev. B 64, 184113 (2001)

2000

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. J. Phys. Chem. A 104, 990 (2000)
34. A. Costales, M. A. Blanco, R. Pandey, and J. M. Recio. Theoretical Characterization of the High-Pressure Phases of PbF2. Phys. Rev. B 61, 11359 (2000)
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. J. Phys. Chem. B 104, 4361 (2000)
36. A. Costales, A. K. Kandalam, A. Martín Pendás, M. A. Blanco, J. M. Recio, and R. Pandey. First Principles Study of Polyatomic clusters of AlN, GaN, and InN. Part II. Chemical bonding. J. Phys. Chem. B 104, 4368 (2000)
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. Phys. Rev. B 61, 14414 (2000)
38. M. A. Blanco, J. M. Recio, A. Costales, and R. Pandey. Transition path for the B3-B1 phase transformation in semiconductors. Phys. Rev. B 62, R10599 (2000)
39. R. Pandey, M. C. Ohmer, A. Costales, and J. M. Recio,. Modeling of the properties of dopants in the NLO semiconductor CdGeAs2. MRS Symposium Proceeding Series 607, 471 (2000)
40. A. Martín Pendás, A. Costales, M. A. Blanco, J. M. Recio, and V. Luaña. Local compressibilities in crystals. Phys. Rev. B 62, 13970 (2000)

1999

31. M. A. Blanco, J. M. Recio, E. Francisco, A. Costales, V. Luaña, and A. Martín Pendás. Strategies for determining and using ab initio interionic potentials. Radiation Effects and Defects in Solids 151, 223 (1999)
32. R. Pandey, J. D. Gale, S. K. Sampath, and J. M. Recio. Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate. J. Amer. Cer. Soc. 82, 3337 (1999)

1998

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. J. Mol. Struct. (THEOCHEM) 426, 233 (1998)
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. J. Phys. Chem. B 102, 1126 (1998)
27. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and A. Costales. Quantum-mechanical study of thermodynamic and bonding properties of MgF2. J. Phys. Chem. A 102, 1595 (1998)
28. J. M. Recio, M. A. Blanco, V. Luaña, R. Pandey, L. Gerward, and J. Staun Olsen. Compressibility of the high-pressure rocksalt phase of ZnO. Phys. Rev. B 58, 8949 (1998)
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. J. Phys. Condens. Matter 11, 4517 (1998)
30. R. Pandey, M. C. Ohmer, A. Costales, and J. M. Recio,. Atomistic calculations of dopant binding energies in ZnGeP2. MRS Symposium Proceeding Series 484, 525 (1998)

1997

24. A. Martín Pendás, J. M. Recio, E. Francisco, V. Luaña. Universal-binding-energy relations across the rock-salt-cesium chloride phase transition in alkali halides. Phys. Rev. B 56, 3010 (1997).

1996

22. R. Franco, M. A. Blanco, A. Martín Pendás, E. Francisco, and J. M. Recio. Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3. Solid State Commun. 98, 41 (1996)
23. M. A. Blanco, A. Martín Pendás, E. Francisco, J. M. Recio, and R. Franco. Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3. J. Mol. Struct. (THEOCHEM) 368, 245 (1996)

1995

14. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, L. Pueyo. Derivation of electron gas interatomic potentials from quantum-mechanical descriptions of ions in crystals. Phys. Rev. B 51, 2703 (1995)
15. E. Francisco, J. M. Recio, A. Martín Pendás. Inference of crystal properties from cluster magnitudes. J. Chem. Phys. 103, 432 (1995)
16. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás. Modeling the O2- -O2- interactions for atomistic simulations. Phys. Rev. B 51, 11289 (1995)
17. R. Franco, J. M. Recio, A. Martín Pendás, E. Francisco, V. Luaña, and L. Pueyo. Theoretical study of the coordination of the Cr3+ in α-Al2O3. Rad. Eff. Def. Solids 134, 123 (1995)
18. M. Flórez, J. M. Recio, A. Martín Pendás, E. Francisco, and V. Luaña. Energetics of the RbF + CaF2→ RbCaF3 solid state reaction: a first-principles study. Rad. Eff. Def. Solids 134, 193 (1995)
19. E. Francisco,, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo. Effects of a quantum crystal potential on the derivation of electron gas interionic energies. Rad. Eff. Def. Solids 134, 197 (1995)
20. A. Martín Pendás, J. M. Recio, M. Flórez, M. A. Blanco, and E. Francisco. Stability of B1 and B2 phases from electronic density topology considerations. Rad. Eff. Def. Solids 134, 201 (1995)
21. D. J. Groh, R. Pandey, and J. M. Recio. Local relaxations and optical properties of Cr3+ in MgO. Rad. Eff. Def. Solids 134, 127 (1995)

1994

10. D. J. Groh, R. Pandey, and J. M. Recio. Embedded-quantum-cluster study of local relaxations and optical properties of Cr3+ in MgO. Phys. Rev. B 50, 14860 (1994)
11. A. Martín Pendás, V. Luaña, J. M. Recio, M. Flórez, E. Francisco, M. A. Blanco, L. N. Kantorovich. Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations. Phys. Rev. B 49, 3066 (1994)
12. A. Martín Pendás, J. M. Recio, M. Flórez, V. Luaña, M. Bermejo. Static simulations of CaF2 polymorphs. Phys. Rev. B 49, 5858 (1994)
13. A. Sutjianto, R. Pandey, and J. M. Recio. Structure and stability of BN microclusters: ab initio calculations for (BN)n (n=2-4). Int. J. Quant. Chem. 52, 199 (1994)

1993

1. J. M. Recio and R. Pandey. Ab initio study of neutral and ionized microclusters of MgO. Phys. Rev. A 47, 2075 (1993)
2. J. M. Recio, A. Martín Pendás, E. Francisco, M. Flórez, and V. Luaña. Low- and high-pressure ab initio equations of state for the alkali chlorides. Phys. Rev. B 48, 5891 (1993)
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). J. Chem. Phys. 98, 4783 (1993)
4. V. Luaña, A. Martín Pendás, J. M. Recio, E. Francisco, and M. Bermejo. Quantum mechanical cluster calculations on ionic materials: The ab initio perturbed ion (version 7) program. Computer Physics Communications 77, 107 (1993)
5. J. M. Recio, R. Pandey, and V. Luaña. Quantum-mechanical modelling of the high pressure state equations of ZnO and ZnS. Phys. Rev. B 47, 3401 (1993)
6. J. M. Recio, E. Francisco, M. Flórez, and A. Martín Pendás. Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations. J. Phys. Condens. Matter 5, 4975 (1993)
7. U. Puntambekar, J. M. Recio, and R. Pandey. Defect energy calculations of alkali chlorides using ab initio potentials. Solid State Commun. 85, 423 (1993)
8. M. Bermejo, J. M. Recio, M. Flórez, V. Luaña, and L. Pueyo. Stability of transition-metal impurities in ionic fluorides from approximate Hartree-Fock cluster calculations. J. Solid State Chem. 102, 226 (1993)
9. J. M. Recio, A. Ayuela, R. Pandey, and A. B. Kunz. Quantum mechanical calculations of stoichiometric MgO clusters. Z. Phys. D 26, S 237 (1993)