Publicacions en revistes

• Experimental and theoretical study of SbPO4 under compression

  André Luis de Jesus Pereira, David Santamaría-Pérez, Rosário Vilaplana, Daniel Errandonea, Catalin Popescu, Estelina Lora da Silva, Juan Angel Sans, Juan Rodriguez Carvajal, Alfonso Muñoz, Plácida Rodríguez Hernández, Andrés Mujica, Silvana Elena Radescu, Armando Beltrán Flors, Alberto Otero de la Roza, Marcelo Nalin, Miguel Mollar, Fco. Javier Manjón. INORGANIC CHEMISTRY . Num. 1. Vol. 59. pp. 287-307. 2020. Científic.

• Polymorphs of ZnV2O6 under Pressure: A First-Principle Investigation

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 5. Vol. 123. pp. 3239-3253. 2019. Científic.

• Experimental and Theoretical Study of Bi2O2Se Under Compression

  A.L.J. Pereira, D. Santamaria Perez, J. Ruiz Fuentes, F.J. Manjon, V.P. Cuenca Gotor, R. Villaplana, O. Gomis, C. Popescu, A. Muñoz, P. Rodriguez Hernández, A. Segura, Lourdes Gracia Edo, Armando Beltrán Flors, P. Ruleova, C. Drasar, J.A. Sans. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 16. Vol. 122. pp. 8853-8867. 2018. Científic.

• First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 49. Vol. 121. pp. 27624-27642. 2017. Científic.

• Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis

  A.L.J. Pereira, O Gomis, J.A. Sans, J. Contreras Garcia, F.J. Manjon, P. Rodríguez Hernandez, A. Munoz, Armando Beltrán Flors. PHYSICAL REVIEW B. Num. 22. Vol. 93 . pp. 1-13. 2016. Científic.

• Effect of Pressure-Assisted Heat Treatment on Photoluminescence Emission of a-Bi2O3 Needles

  S. Schmidt, Evaldo T. Kubaski, Diogo P. Volanti, T. Sequinel, V.D. N. Bezzon, Armando Beltrán Flors, S.M. Tebcherani, J.A. Varela. INORGANIC CHEMISTRY . Num. 21. Vol. 54 . pp. 10184-10191. 2015. Científic.

• A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on â-Ag 2 MoO 4 Induced by Electron Irradiation

  Juan Manuel Andrés Bort, M. Mateus Ferrer, Lourdes Gracia Edo, Armando Beltrán Flors, M. Valeria Longo, H. Guilherme Cruvinel, L. Ricardo Tranquilin, Elson Longo. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION. Num. 6. Vol. 32 . pp. 646-651. 2015. Científic.

• First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4

  Armando Beltrán Flors, Lourdes Gracia Edo, E. Longo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 7. Vol. 118 . pp. 3724-3732. 2014. Científic.

• Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments

  Daniel G. Stroppa, Luciano A. Montoro, Antonio Campello, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Edson R. Leite, Antonio J. Ramirez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 3. Vol. 16 . pp. 1089-1094. 2014. Científic.

• lsostructural Second-Order Phase Transition of beta-Bi2O3 at High Pressures: An Experimental and Theoretical Study

  A.L. de Jesus Pereira, J.A. Sans, R. Vilaplana, O. Gomis, F.J. Manjon, P. Rodriguez Hernández, A. Munoz, C. Popescu, Armando Beltrán Flors. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 40. Vol. 118 . pp. 23189-23201. 2014. Científic.

• Pressure effects on the vibrational properties of a-Bi 2O3: An experimental andtheoretical study

  A.L.J. Pereira, O Gomis, J.A. Sans, J. Pellicer Porres, F.J. Manjón, Armando Beltrán Flors, P. Rodríguez Hernández, A. Muñoz. JOURNAL OF PHYSICS-CONDENSED MATTER. Num. 22 (26) Article number 225401. 2014. Científic.

• Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

  Luis F. da Silva, Jean-Claude M'Peko, Juan Manuel Andrés Bort, Armando Beltrán Flors, Lourdes Gracia Edo, Maria I. B. Bernardi, Alexandre Mesquita, Eduardo Antonelli, Mario L. Moreira, Valmor R Mastelaro. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 9. Vol. 118 . pp. 4930-4940. 2014. Científic.

• Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

  Mario L. Moreira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Armando Beltrán Flors, Luciano A. Montoro, José A. Varela, Elson Longo. JOURNAL OF APPLIED PHYSICS . Num. 4 (114) Article Number: 043714. pp. 1-9. 2013. Científic.

• Structural study of a-Bi2O3 under pressure

  A. L. J. Pereira, D. Errandonea, Armando Beltrán Flors, Lourdes Gracia Edo, O. Gomis, J..A. Sans, B. García-Domene, A. Miquel-Veyrat, F.J. Manjón, A. Muñoz, C. Popescu. JOURNAL OF PHYSICS-CONDENSED MATTER. Num. 47 (25) Artic Number: 475402. pp. 1-12. 2013. Científic.

• A combined theoretical and experimental study of electronic structure and optical properties of b-ZnMoO4 microcrystals

  L. S. Cavalcante, E. Moraes, M. A. P. Almeida, C. J. Dalmaschio, N. C. Batista, J. A. Varela, E. Longo, M. Siu Li, Juan Manuel Andrés Bort, Armando Beltrán Flors. POLYHEDRON . Vol. 54 . pp. 13-25. 2013. Científic.

• Structural and electronic properties of lithiated SnO 2. A periodic DFT study

  Fabricio R. Sensato, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 30. Vol. 116 . pp. 16127-16137. 2012. Científic.

• Enhancement of optical absorption by modulation of the oxygen flow of TiO2 films deposited by reactive sputtering

  André L. J. Pereira, Paulo N. Lisboa, Javier Acuña, Iuri S. Brandt, André A. Pasa, Antonio R. Zanatta, Jhonny Vilcarromero Vilcarromero, Armando Beltrán Flors, José H. Dias da Silva. JOURNAL OF APPLIED PHYSICS . Num. 11 (111) Article number113513. pp. 1-11. 2012. Científic.

• Electronic structure and magnetic properties of FeWO4 nanocrystals synthesized by the microwave-hydrothermal method

  M.A.P. Almeida, L.S. Cavalcante, C. Morilla-Santos, P.N. Lisboa, Armando Beltrán Flors, Juan Manuel Andrés Bort, Lourdes Gracia Edo, E. Longo. MATERIALS CHARACTERIZATION . Vol. 73 . pp. 124-129. 2012. Científic.

• Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation

  D.S.L Pontes, Lourdes Gracia Edo, F.M. Pontes, Armando Beltrán Flors, Juan Manuel Andrés Bort, E. Longo. JOURNAL OF MATERIALS CHEMISTRY . Num. 14. Vol. 22 . pp. 6587-6596. 2012. Científic.

• Structural and electronic effects of incorporating Mn in TiO 2 films grown by sputtering: Anatase versus Rutile

  André L..J. Pereira, Lourdes Gracia Edo, Armando Beltrán Flors, Paulo N. Lisboa, José H.D. da Silva, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 15. Vol. 116 . pp. 8753-8762. 2012. Científic.

• Structural and vibrational study of cubic Sb2O3 under high pressure

  A.L.J. Pereira, Lourdes Gracia Edo, D. Santamaría, R. Vilaplana, M.J. Manjón, D. Errandonea, M. Nalin, Armando Beltrán Flors. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 17 (85) Article number174108. pp. 1-11. 2012. Científic.

• CaSO 4 and its pressure-induced phase transitions. A density functional theory study

  Lourdes Gracia Edo, Armando Beltrán Flors, Daniel Errandonea, Juan Manuel Andrés Bort. INORGANIC CHEMISTRY . Num. 3. Vol. 51 . pp. 1751-1759. 2012. Científic.

• A Theoretical Study on the Pressure-Induced Phase Transitions in the Inverse Spinel Structure Zn2SnO4

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 15. Vol. 115 . pp. 7740-7746. 2011. Científic.

• Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation

  Lourdes Gracia Edo, Valéria M. Longo, Laécio S. Cavalcante, Armando Beltrán Flors, Waldir Avansi, Macimo S. Li, Valmor R. Mastelaro, José A. Varela, Elson Longo, Juan Manuel Andrés Bort. JOURNAL OF APPLIED PHYSICS . Num. 4 (110) Article number043501. pp. 1-11. 2011. Científic.

• Pressure-induced phase trasitions in AgCIO4

  D. Errandonea, Lourdes Gracia Edo, Armando Beltrán Flors, A. Vegas, Y. Meng. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 6 (84) Article Number: 064103. pp. 1-11. 2011. Científic.

• High-pressure study of the behavior of mineral barite by x-ray diffraction

  D. Santamaría-Pérez, Lourdes Gracia Edo, G. Garbarino, Armando Beltrán Flors, R. Chuliá, O. Gomis, D. Errandonea, Ch. Ferrer, D. Martínez, A. Segura. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 5 (84) Article number054102. pp. 1-8. 2011. Científic.

• Dopant Segregation Analysis on Sb:SnO2 Nanocrystals

  Daniel G. Stroppa, Luciano A. Montoro, Armando Beltrán Flors, Tiago G. Conti, Rafael O. da Silva, Juan Manuel Andrés Bort, Edson R. Leite, Antonio J. Ramirez. CHEMISTRY-A EUROPEAN JOURNAL. Num. 41. Vol. 17 . pp. 11515-11519. 2011. Científic.

• Anomalous oriented attachment growth behavior on SnO2 nanocrystals

  D.G. Stroppa, L.A. Montoro, Armando Beltrán Flors, T.G. Conti, R.O. da Silva, Juan Manuel Andrés Bort, E.R. Leite, A.J. Ramirez. CHEMICAL COMMUNICATIONS . Num. 11. Vol. 47 . pp. 3117-3119. 2011. Científic.

• A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals

  Valéria M. Longo, Lourdes Gracia Edo, Daniel G. Stroppa, Laécio S. Cavalcante, Marcelo Orlandi, Antonio J. Ramirez, Edson R. Leite, Juan Manuel Andrés Bort, Armando Beltrán Flors, Jose A. Varela, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 41. Vol. 115 . pp. 20113-20119. 2011. Científic.

• Thermodynamic and electronic study of Ga(1) _ (x)Mn(x)N films. A theoretical study

  M. C. Gomes, D. M. G. Leite, J. R. Sambrano, J. H. Dias da Silva, A. R. de Souza, Armando Beltrán Flors. SURFACE SCIENCE . Num. 15-16. Vol. 605 . pp. 1431-1437. 2011. Científic.

• Bonding changes across the a-cristobalite stishovite transition path in silica

  Lourdes Gracia Edo, J. Contreras-García, Armando Beltrán Flors, J.M. Recio. HIGH PRESSURE RESEARCH . Num. 1. Vol. 29 . pp. 93-96. 2009. Científic.

• 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 Beltrán Flors, Tiago G. Conti, Rafael O. da Silva, Juan Manuel Andrés Bort, Elson Longo, Edson R. Leite, Antonio J. Ramirez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 131. Vol. 40 . pp. 14544-14548. 2009. Científic.

• Characterization of the TiSiO4 structure and its pressure-induced phase transformations: Density functional theory study

  Lourdes Gracia Edo, Armando Beltrán Flors, D. Errandonea. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 9 (80) Article number094105. pp. 1-10. 2009. Científic.

• Experimental and theoretical investigation of ThGeO4 at high pressure

  D. Errandonea, Ravhi S. Kumar, Lourdes Gracia Edo, Armando Beltrán Flors, S.N. Achary, A.K. Tyagi. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 9 (80) Article number094101. pp. 1-7. 2009. Científic.

• 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

  Armando Beltrán Flors, Juan Manuel Andrés Bort, J.R. Sambrano, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 38. Vol. 112 . pp. 8943-8952. 2008. Científic.

• Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory study

  M. Anicete-Santos, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, J. A. Varela, E. Longo. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 8 (77) Article number085112. pp. 1-11. 2008. Científic.

• Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method

  Mouna Ben Yahia, Emmanuelle Orhan, Armando Beltrán Flors, Olivier Masson, Thérèse Merle-Méjean, Andreï Mirgorodski, Philippe Thomas. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 35. Vol. 112 . pp. 10777-10781. 2008. Científic.

• Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): a theoretical and experimental approach

  Sergio Ricardo de Lázaro, Poty Rodrigues de Lucena, Julio Ricardo Sambrano, Paulo Sergio Pizani, Armando Beltrán Flors. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 14 (75) Article Number: 1441. pp. 1-9. 2007. Científic.

• Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 23. Vol. 111 . pp. 6479-6485. 2007. Científic.

• Contribution of structural order-disorder to the green photoluminescence of PbWO4

  M. Anicete-Santos, E. Orhan, M.A.M.A. de Maurera, L.G.P. Simoes, A.G. Souza, P.S. Pizani, E.R. Leite, J.A. Varela, Juan Manuel Andrés Bort, Armando Beltrán Flors, E. Longo. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 16 (75) Article Number: 16510. pp. 1-11. 2007. Científic.

• Mechanistic insights into the reaction between VO2+ and propene based in a DFT study

  Lourdes Gracia Edo, J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors. ORGANOMETALLICS . Num. 25. pp. 1643-1653. 2006. Científic.

• DFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2O

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Armando Beltrán Flors, J.R Sambrano. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 427 . pp. 265-270. 2006. Científic.

• Density Functional Theory Study of the Brookite Surfaces and Phase Transitions between Natural Titania Polymorphs

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 46. Vol. 110 . pp. 23417-23423. 2006. Científic.

• Theoretical and experimental study of the relation photoluminescence and structural disorder in barium and strontium titanate thin films

  Emmanuelle Orhan, Fenelon M. Pontes, Carlos D. Pinheiro, Elson Longo, Paulo S. Pizani, José A. Varela, Edson R. Leite, Tania M. Boschi, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY . Num. 12. Vol. 25 . pp. 2337-2340. 2005. Científic.

• Room Temperature Photoluminescence of the Li2ZnTi3O8 Spinel: Experimental and Theoretical Study

  M.S.C. Câmara, M.F.C. Gurgel, S.R. Lazaro, T.M. Boschi, P.S.Pizani, E.R. Leite, Armando Beltrán Flors, E. Longo. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 103. pp. 580-587. 2005. Científic.

• Lithium insertion in the TiO2-Anatase/Titanate Structure; A Periodic DFT Study

  Frédérik Tielens, M. Calatayud, Armando Beltrán Flors, C. Minot, Juan Manuel Andrés Bort. JOURNAL OF ELECTROANALYTICAL CHEMISTRY . Num. 2. Vol. 581 . pp. 216-223. 2005. Científic.

• Towards an insight on the photoluminescence of CaWO4 from a joint experimental and theoretical analysis

  Emmanuelle Orhan, Marcos Anicete-Santos, Maria A. Maurera, Fenelon M. Pontes, Antonio G. Souza, Juan Manuel Andrés Bort, Armando Beltrán Flors, José A. Varela, Paulo S Pizani, Carlton A. Taft, . Elson Longo. JOURNAL OF SOLID STATE CHEMISTRY. Num. 4. Vol. 178 . pp. 1284-1291. 2005. Científic.

• A theoretical analysis of the TiO2/Sn doped (110) surface properties

  J.R. Sambrano, G.F. Nóbrega, C.A. Taft, Juan Manuel Andrés Bort, Armando Beltrán Flors. SURFACE SCIENCE . Num. 1-3. Vol. 580 . pp. 71-79. 2005. Científic.

• Composition dependence of the energy barrier for lithium diffusion in amorphous WO3

  Lourdes Gracia Edo, Jorge García Cañadas, Germán García Belmonte, Armando Beltrán Flors, Juan Manuel Andrés Bort, Juan Bisquert Mascarell. ELECTROCHEMICAL AND SOLID STATE LETTERS . Num. 10. Vol. 8 . 2005. Científic.

• Room temperature Photoluminescence of BaTiO3: joint experimental and theoretical study

  E. Orhan, J.A. Varela, A. Zenatti, M.F.C. Gurgel, F.M. Pontes, E.R. Leite, E. Longo, P.S. Pizani, Armando Beltrán Flors, Juan Manuel Andrés Bort. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 8 (71) Article Number: 085113. pp. 1-7. 2005. Científic.

• Density Functional Theory Calculation of the Electronic Structure of Ba0.5Sr0.5TiO3:Photoluminescent Properties and Structural Disorder

  E. Longo, E. Orhan, F.M. Pontes, C.D. Pinheiro, E.R. Leite, J.A. Varela, P.S. Pizani, T.M. Boschi, F. Lanciotti, Armando Beltrán Flors, Juan Manuel Andrés Bort. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 12 (69) Article Number: 125115. pp. 1-7. 2004. Científic.

• Bonding and Compressibility in Molecular and Polimeric phases of solid CO2

  Lourdes Gracia Edo, M. Marqués, Armando Beltrán Flors, A. Martín Pendás, J.M. Recio. JOURNAL OF PHYSICS-CONDENSED MATTER. Num. 16. 2004. Científic.

• Structural and Electronic Properties of PbTiO3 slabs, a DFT periodic study

  Sergio de Lazaro, Elson Longo, Julio Ricardo Sambrano, Armando Beltrán Flors. SURFACE SCIENCE . Num. 552. pp. 149-159. 2004. Científic.

• Fotoluminiscencia del PbTiO3 en estado amorfo analizada por métodos ab initio periódicos

  S.R. De Lazaro, E. R. Leite, E. Longo, Armando Beltrán Flors. BOLETIN DE LA SOCIEDAD ESPANOLA DE CERAMICA Y VIDRIO. Num. 43. pp. 644-648. 2004. Científic.

• Origin of Photoluminiscence in SrTiO3: a Combined Experimental and Theoretical Study of Photoluminiscence Properties of SrTiO3

  Emmanuelle Orhan, Fenelon M. Pontes, Carlos D. Pinheiro, Tania M. Boschi, Edson R. Leite, Paulo S. Pizani, Armando Beltrán Flors, Juan Manuel Andrés Bort, José A. Varela, Elson Longo. JOURNAL OF SOLID STATE CHEMISTRY. Num. 11. Vol. 177 . pp. 3879-3885. 2004. Científic.

• A Theoretical Study on the Gas Phase Reactions of the Anions NbO3-, NbO5- and NbO2(OH)2- with H2O and O2

  J.R. Sambrano, Lourdes Gracia Edo, Juan Manuel Andrés Bort, J.R. Berski, Armando Beltrán Flors. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 49. Vol. 108 . pp. 10850-10860. 2004. Científic.

• Combined Experimental and Theoretical Study to Understand the Photoluminiscence of Sr1-xTiO3-x

  Emmanuelle Orhan, Fenelon M. Pontes, Fenelon M. Santos, Edson R. Leite, Armando Beltrán Flors, Juan Manuel Andrés Bort, Tania M. Boschi, Paulo S. Pizani, Jose A. Varela, Carlton A. Taft, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 26. Vol. 108 . pp. 9221-9227. 2004. Científic.

• A DFT Study of the Reaction between VO2+ and C2H6

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Armando Beltrán Flors, J.R. Sambrano. ORGANOMETALLICS . Num. 4. Vol. 23 . pp. 730-739. 2004. Científic.

• DFT Study of the Water-Assisted Tautomerization Process between Hydrateed Oxide, MO (H2O+), and Dihydroxyde, M(OH)2+, Cations (M=V, Nb and Ta)

  J.R. Sambrano, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Vicente Sixto Safont Villarreal, Armando Beltrán Flors. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 384 . pp. 56-62. 2004. Científic.

• Origin of the low compressibility in hard nitride spinels

  P. Mori-Sánchez, M.Marqués, Armando Beltrán Flors, J.Z. Jiang, L. Gerward, J.M. Recio. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 6 (68) Art Number:064115. 2003. Científic.

• A theoretical análisis on electronic structure of the (110) surface of TiO2-SnO2 mixed oxide

  J.R. Sambrano, L.A. Vasconcellos, J.B.L. Martins, M.R.C. Santos, E. Longo, Armando Beltrán Flors. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. 629. pp. 307-314. 2003. Científic.

• Electronic, Structural and Photocatalytic Properties of SnxTi1-xO2 Solid Solutions. A Periodic DFT Study

  Fabrício R. Sensato, Rogério Custodio, Elson Longo, Armando Beltrán Flors, Juan Manuel Andrés Bort. CATALYSIS TODAY. Num. 2-4. Vol. 85 . pp. 145-152. 2003. Científic.

• A Theoretical Study on the Molecular Mechanism for the Reaction of VO2+ with C2H4

  Lourdes Gracia Edo, J.R. Sambrano, Vicente Sixto Safont Villarreal, Mònica Calatayud Antonino, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 17. Vol. 107 . pp. 3107-3120. 2003. Científic.

• Thermodynamic Arguments about SnO2 Nanoribbons Growth

  Armando Beltrán Flors, Juan Manuel Andrés Bort, E. Longo, E.R. Leite. APPLIED PHYSICS LETTERS. Num. 4. Vol. 83 . pp. 635-637. 2003. Científic.

• Crystal Growth in Colloidal Nanocrystals Induced by Coalescence at Room Temperature

  E. R. Leite, T.R. Giraldi, F.M. Pontes, E. Longo, Armando Beltrán Flors, Juan Manuel Andrés Bort. APPLIED PHYSICS LETTERS. Num. 8. Vol. 83 . pp. 1566-1568. 2003. Científic.

• Experimental and theoretical study of the ferroelectric and piezoelectric behavior of strontium-doped PZT

  R.S. Nasar, M.Cerqueira, E.Longo, Armando Beltrán Flors, J.A. Varela. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY . Num. 22. pp. 209-218. 2002. Científic.

• Quantum-mechanical simulation of MgAl2O4 under High-pressure Conditions

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, R. Franco, J.M. Recio. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 22 (66) Article Number: 224114. pp. 244114-224122. 2002. Científic.

• An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy and VxOy+ (x = 1,2; y = 1-5) clusters

  Mònica Calatayud Antonino, Slawomir Artur Berski, Armando Beltrán Flors, Juan Manuel Andrés Bort. THEORETICAL CHEMISTRY ACCOUNTS . Num. 1. Vol. 108 . pp. 12-20. 2002. Científic.

• Periodic Study on the Structural and Electronic Properties of Bulk, Oxidized and Reduced Anatase SnO2 (110) and the Interaction with O2

  Fabrício R. Sensato, Rogério Custódio, Mònica Calatayud Antonino, Armando Beltrán Flors, Juan Manuel Andrés Bort, Julio R. Sambrano, Elson Longo. SURFACE SCIENCE . Num. 1-3. Vol. 511 . pp. 408-420. 2002. Científic.

• Stability of MgAl2O4 under High-pressure Conditions

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, R. Franco, J.M. Recio. HIGH PRESSURE RESEARCH . Num. 2. Vol. 22 . pp. 447-450. 2002. Científic.

• The Hierarchy of Localization Basins: a Tool for the Understanding of Chemical Bonding Exemplified by the Analysis of the VOx and VOx+ (x =1-4) Systems

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors, B. Silvi. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4-5. Vol. 105 . pp. 299-308. 2001. Científic.

• A theoretical study on the structure, energetics and bondings of VOx+ and VOx (x=1-4) systems

  Mònica Calatayud Antonino, B. Silvi, Juan Manuel Andrés Bort, Armando Beltrán Flors. CHEMICAL PHYSICS LETTERS . Num. 6. Vol. 333 . pp. 493-503. 2001. Científic.

• Theoretical study of ZnO ( ) and Cu/ZnO ( ) Surfaces

  Armando Beltrán Flors, Juan Manuel Andrés Bort, Mònica Calatayud Antonino, J.B.L. Martins. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 338 . pp. 224-230. 2001. Científic.

• Static Simulation of Bulk and Selected Surfaces of Anatase TiO2

  Armando Beltrán Flors, J.R. Sambrano, Mònica Calatayud Antonino, F.R. Sensato, Juan Manuel Andrés Bort. SURFACE SCIENCE . Num. 1-2. Vol. 490 . pp. 116-124. 2001. Científic.

• A Systematic Density Functional Theory Study of VxOy+ and VxOy (x=2-4, y=2-10) Systems

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 42. Vol. 105 . pp. 9760-9775. 2001. Científic.

• Quantum-mechanical analysis of the equation of state of anatase-TiO2

  Mònica Calatayud Antonino, P. Moi-Sánchez, Armando Beltrán Flors, A. Martín-Pendás, E. Francisco, Juan Manuel Andrés Bort, J.M. Recio. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 18 (64) Article number:184113. pp. 1841131-1841139. 2001. Científic.

• Topological Analysis of Electron Density in Depleted Homolytic Chemical Bonds

  Rosa María Llusar Barelles, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 14. Vol. 20 . pp. 1517-1526. 1999. Científic.

• Experimental and theoretical study on the piezoelectric behavoir of barium doped PZT

  R.S. Nasar, M. Cerqueira, E. Longo, E.R. Leite, J.A. Varela, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF MATERIALS SCIENCE . Num. 15. Vol. 34 . pp. 3659-3667. 1999. Científic.

• Structure and Bonding of Chlorine Oxides and Peroxides: ClOx, ClOx- (x=1-4) and Cl2Ox (x=1-8)

  Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 16. Vol. 103 . pp. 3078-3088. 1999. Científic.

• A Theoretical Analysis of the Adsorption and Dissociation of CH3OH on Stoichiometric SnO2 (110) Surface

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors. SURFACE SCIENCE . Num. 1-3. Vol. 430 . pp. 213-222. 1999. Científic.

• Theoretical Study of the Structures and Stabilities of NbxOy and NbxOy+ (x=1, 2, 3; y=2, 3, 4, 5, 7, 8) Clusters

  J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors, F. Sensato, E. Longo. CHEMICAL PHYSICS LETTERS . Num. 5-6. Vol. 287 . pp. 620-626. 1998. Científic.

• Structural Characterization of V-ZrSiO4 solid solutions

  Guillermo Monrós Tomás, María Ángeles Tena Gómez, Armando Beltrán Flors, Juan Bautista Carda Castelló, Juan Manuel Andrés Bort, Purificación Escribano López. INTERNATIONAL CERAMICS JOURNAL. Num. 1. pp. 43-47. 1998. Científic.

• Periodic Hartree-Fock Calculation of the A1g (Tz) and Eg(Tx,Ty) Phonon Modes in Ice VIII

  B. Silvi, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE . Vol. 436-437 . pp. 443-449. 1997. Científic.

• Piezoelectric Behaviour of PZT Doped with Calcium. A Combined Experimental and Theoretical Study

  M. Cerqueira, R.S. Nasar, E. Longo, J.A. Varela, Armando Beltrán Flors, Rosa María Llusar Barelles, Juan Manuel Andrés Bort. JOURNAL OF MATERIALS SCIENCE . Num. 9. Vol. 32 . pp. 2381-2386. 1997. Científic.

• An Ab Initio Study of Oxygen Vacancies and Doping Process of Nb and Cr Atoms on TiO2 (110) Surface Models

  J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors, F.R. Sensato, E.R. Leite, F.M.L.G. Stamato, E. Longo. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 625-631. 1997. Científic.

• Garnet crystal structures. An ab initio perturbed ion study

  Armando Beltrán Flors, Juan Manuel Andrés Bort, Juan Antonio Igualada Ortega, Juan Bautista Carda Castelló. JOURNAL OF PHYSICAL CHEMISTRY. Num. 17. Vol. 99. pp. 6493-6501. 1995. Científic.

• V4+ doping into SiO2, ZrO2 and ZrSiO4 structures. An ab initio perturbed ion study

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Juan Bautista Carda Castelló, Guillermo Monrós Tomás. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. S27. Vol. 48. pp. 175-186. 1993. Científic.

Llibres

• Una aplicació de la Química Computacional en Química Inorgànica

  Juan Manuel Andrés Bort, Armando Beltrán Flors. 1996. Autoria. Docent. ISBN 8480211156. -. Ed. Universitat Jaume I.

Capítols de llibre

• Chemical Bonding under Pressure

  Roberto A. Boto, Marqués. M., Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, V. Riffet, J. Contreras Garcia. An Introduction to High-Pressure Science and Technology. (840) (Estats Units de l'Amèrica del Nord). Ed. CRC Press. 2015. ISBN 9781498736220. Científic.

• Modelización del enlace químico y la reactividad química

  Julia Contreras, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. Materia a Alta Presión.Fundamentos y Aplicaciones. Univ.Oviedo i Univ. Cantabria. Ed. Universidad de Oviedo; Universidad de Cantabria. 2011. ISBN 9788486116361. Científic.

• Trabajos prácticos para un curso de introducción al laboratorio químico

  Armando Beltrán Flors. Xornades galegas sobre a didactica da química: " O quimico docente no horizonte do ano 2000". -. Ed. Rivas Publicidad S.L.. 1995. ISBN 8460521605. Docent.

Aportacions a congressos

• Coordinación de la docencia en Química entre bachillerato y universidad

  María Angeles Izquierdo Arcusa, Marta Feliz Rodríguez, Gemma Camañes Querol, Jenifer Rubio Magnieto, Vicente Martí Centelles, Raúl Porcar García, Vicente Sixto Safont Villarreal, Miguel Cerezo García, Joaquín Beltrán Arandes, Francisco Galindo Honrubia, Antoni Francesc Roig Navarro, José Antonio Mata Martínez, Armando Beltrán Flors. Experiències de millora i innovació educativa de la Universitat Jaume I (curs 2008/09). Actas de la IX Jornada de Millora Educativa de l'UJI.. Castellón. 27-06-2011. Docent. 2011. Ed. Universitat Jaume I. Experiencias de mejora e innovación educativa de la Universitat Jaume I (curso 2008/2009). ISBN 9788469502990.

Direció de tesis

• Aplicación de la química cuántica al estado sólido. Estructura de óxidos metálicos y reactividad química.

  Armando Beltrán Flors, Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Gracia Edo, Lourdes. Num. Excel·lent Cum Laude. 23-06-2005.

• ESTUDIO AIPI DE ESTRUCTURAS PURAS Y DOPADAS DE GRANATE, ESPINELA Y RUTILO. (29/11/95)

  Juan Manuel Andrés Bort, Armando Beltrán Flors. Universitat Jaume I (Espanya). Igualada Ortega, Juan Antonio. Num. Apte Cum Laude. 23-02-1996.

Altres congressos

• Theoretical study of the bulk of BaSnO3 under high pressures

  Thiago Marinho Duarte, Ieda Maria Garcia Santos, Elson Longo, Juan Manuel Andrés Bort, Armando Beltrán Flors, Anderson Reis Albuquerque, Julio Ricardo Sambrano. XVII Brazilian MRS Meeting. Natal (Brasil). 16-09-2018. Científic. 2018.

• Isostructural second-order phase transition of beta-Bi2O3 at high pressures

  Armando Beltrán Flors. CHITEL 2017. Paris (França). 03-07-2017. Científic. 2017.

• Interplay of the Theory and Experimental Investigations in Solid State Phenomena, Material Science and Nanotechnology

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Lourdes Gracia Edo, V.M. Longo, M. Moreira, J.R. Sambrano, J.A. Varela, E.Longo. XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL2011). Rivera Maya (Mèxic). 04-12-2011. Científic. 2011.

• The role of excited states in photoluminescence of CAWO4 and SrTiO3: An experimental and theoretical investigation.

  Lourdes Gracia Edo, Armando Beltrán Flors, José Antonio López Ortí, V. Longo. World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• Theoretical characterization of the TiSiO4 Possible polymorphs and its pressure-induced phase transformations.

  Lourdes Gracia Edo, Armando Beltrán Flors, D. Errandonea. 47th European High Pressure Group International Conference. Paris. 06-09-2009. Científic. 2009.

• Variation of phonon modes in ice VIII to 20 GPa. A periodic DFT calculation

  Armando Beltrán Flors. 46th European High Pressure Research Group International Conference. Valencia. 07-09-2008. Científic. 2008.

• Quantum chemical modeling of the process of lithium diffusion into rutile SnO2

  Fabricio Ronil, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. VI Encontro SBPMat. Natal (Brasil). 28-10-2007. Científic. 2007.

• DFT study of structural, electronic and non linear optic properties of tellurium dioxides

  Armando Beltrán Flors. VI Encontro SBPMat. Natal (Brasil). 28-10-2007. Científic. 2007.

• Phase transitions and structural evolution of tin oxide at high-pressure. A periodic DFT study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. 44th EHPRG International Conference. Praga (República Txeca). 04-09-2006. Científic. 2006.

• A theoretical analysis on the low index surfaces of the natural titania polymorphs. A periodic CFT study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. ASEVA Summer School-005. WS-17 Structure, characterisation and properties of Titanium dioxide. Ávila (España). 25-07-2005. Científic. 2005.

• Theoretical Study of the Growth of Metal Oxide Nanostructures

  Armando Beltrán Flors. Brazilian MRS Meeting 2004-III Encontro SBPMat. Foz do Iguaçu (Brasil). 10-10-2004. Científic. 2004.

• Two state reactivity in gas phase

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Armando Beltrán Flors, Vicente Sixto Safont Villarreal, J.R. Sambrano. Electronic Structure Principles and Applications 2004. Valladolid. 15-09-2004. Científic. 2004.

• Combined experimental and theoretical study of lithium diffusion in LixWO3

  Frédérik Tielens, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Germán García Belmonte, Jorge García Cañadas, Juan Bisquert Mascarell. ICEI 2004 (International Conference on Electrified Interfaces). Spa ( Belgica). 11-07-2004. Científic. 2004.

• Bonding and compressibility in molecular and polymeric phases of solid CO2

  Lourdes Gracia Edo, M. Marqués, Armando Beltrán Flors, A. Martín pendás, J.M. Recio. Joint 19th AIRAPT- 41th European High Pressure Research Group Meeting (EHPRG'41). Bordeaux (França). 07-07-2003. Científic. 2003.

• Theoretical and experimental study of the equation of state of CdGa2Se4

  Armando Beltrán Flors, Lourdes Gracia Edo, M. Marqués, Marta Feliz Rodríguez, L.Gerward, J.M. Recio. Joint 19th AIRAPT- 41th European High Pressure Research Group Meeting (EHPRG'41). Bordeaux (França). 07-07-2003. Científic. 2003.

• Fotoluminiscencia de la espinela a baja temperatura: Método de los precursores poliméricos

  S. R. Lázaro, M.S.C. Cámara, M.F.C. Gurgel, E.R. Leite, E. Longo, Armando Beltrán Flors. EC03. Electrocerámica, VI Reunión Nacional - V Conferencia Iberoamericana. Castellón, España. 19-06-2003. Científic. 2003.

• Titanatos de Plomo y fenómenos ópticos en estado amorfo

  S.R. de Lázaro, Lourdes Gracia Edo, P.S. Pizani, E. Longo, Armando Beltrán Flors. EC03. Electrocerámica, VI Reunión Nacional - V Conferencia Iberoamericana. Castellón, España. 19-06-2003. Científic. 2003.

• Estructura i Reactivitat Química. Efectes del Medi: Dissolvent i Enzims

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Joaquín Jose Queralt Gimeno, Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Mònica Calatayud Antonino. XV Reunió del Grup de Química Teòrica de Catalunya. Bellaterra (Espanya). 14-06-1999. Científic. 1999.

Conferències invitades en altres centres d'investigació

• Growth of SnO2 nanoribbons and colloidal nanocrystals

  Armando Beltrán Flors. Universidade Estadual Paulista. 19-10-2004.

Comités de congresos

• 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Comité organitzador. Científic.