Publicacions periòdiques amb comitè de selecció

• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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.

Ponències a 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.


• 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. ISBN 9788469502990.


• 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.


• 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.


• 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.


• 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.


• 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.


• 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

• Juan Manuel Andrés Bort, Armando Beltrán Flors, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Silvia Ferrer Castillo, Lourdes Gracia Edo, Rosa María Llusar Barelles, Sergio Martí Forés, Mónica Oliva Domínguez, José Javier Ruiz Pernia, María Teresa Roca Moliner. 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Científic.

Referee de publicacions periòdiques

• Armando Beltrán Flors. 2008 CHEMICAL PHYSICS LETTERS.


• Armando Beltrán Flors. 2008 JOURNAL OF ALLOYS AND COMPOUNDS.


• Armando Beltrán Flors. 2008 MATERIALS LETTERS.


• Armando Beltrán Flors. 2008 CATALYSIS TODAY.


• Armando Beltrán Flors. 2008 LANGMUIR.


• Armando Beltrán Flors. 2008 MATERIALS CHEMISTRY AND PHYSICS.


• Armando Beltrán Flors. 2008 COMPUTATIONAL MATERIALS SCIENCE.


• Armando Beltrán Flors. 2008 JOURNAL OF APPLIED PHYSICS.


• Armando Beltrán Flors. 2008 CRYSTAL GROWTH & DESIGN.


• Armando Beltrán Flors. 2007 SURFACE SCIENCE.


• Armando Beltrán Flors. 2007 CRYSTAL GROWTH & DESIGN.


• Armando Beltrán Flors. 2007 JOURNAL OF ALLOYS AND COMPOUNDS.


• Armando Beltrán Flors. 2007 MATERIALS CHEMISTRY AND PHYSICS.


• Armando Beltrán Flors. 2007 THIN SOLID FILMS.


• Armando Beltrán Flors. 2007 MATERIALS LETTERS.


• Armando Beltrán Flors. 2007 JOURNAL OF APPLIED PHYSICS.


• Armando Beltrán Flors. 2007 CHEMICAL PHYSICS LETTERS.


• Armando Beltrán Flors. 2007 APPLIED PHYSICS LETTERS.


• Armando Beltrán Flors, Juan Manuel Andrés Bort. 2006 CHEMICAL PHYSICS LETTERS.


• Armando Beltrán Flors. 2006 MATERIALS LETTERS.


• Armando Beltrán Flors. 2006 SURFACE SCIENCE.


• Armando Beltrán Flors. 2006 THIN SOLID FILMS.


• Armando Beltrán Flors, Juan Manuel Andrés Bort. 2006 APPLIED PHYSICS LETTERS.


• Armando Beltrán Flors, Juan Manuel Andrés Bort. 2006 JOURNAL OF PHYSICAL CHEMISTRY B.


• Armando Beltrán Flors. 2006 JOURNAL OF MATERIALS SCIENCE.


• Armando Beltrán Flors. 2005 CHEMICAL PHYSICS LETTERS.


• Armando Beltrán Flors. 2005 JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN.


• Armando Beltrán Flors. 2004 SURFACE SCIENCE.


• Armando Beltrán Flors. 2004 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.


• Armando Beltrán Flors. 2004 CHEMICAL PHYSICS LETTERS.


• Armando Beltrán Flors. 2003 SURFACE SCIENCE.

Estades d'Investigadors invitats per a les que l'UJI no haja obtingut finançament

• Estudio Teórico de la reducción de óxidos de nitrógeno por el amoniaco sobre la interfase entre el V2O5 Y EL TIO2
Armando Beltrán Flors. , Christian Minot. 1 mesos. 15-05-2002.


• Estudio topológico del enlace químico
Armando Beltrán Flors. , Bernard Silvi. 2 mesos. 01-10-2001.