Site Map Universidad de Oviedo Oviedo's Quantum Chemistry Group Departamento de Química Física y Analítica Universidad de Oviedo Oviedo's Quantum Chemistry Group

ArtDoc

1. L. Gracia, M. Marqués, A. Beltrán, A. Martín Pendás, and J. M. Recio,
Bonding and compressibility in molecular and polymeric phases of CO2,
J. Phys. Condens. Matter xx (2003) xxxx-xxxx.

2. 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,
Appl. Phys. Lett. xx (2003) xxxx-xxxx.

3. R. Franco, P. Mori-Sánchez, J. M. Recio, and R. Pandey,
Theoretical compressibilities of high-pressure ZnTe polymorphs,
Phys. Rev. B xx (2003) xxxx-xxxx.

4. A. Waskowska, L. Gerward, J. Staun Olsen, M. Feliz, 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 xx (2003) xxxx-xxxx.

5. E. Francisco, L. Pueyo, and A. Martín Pendás,
Reduced size representations of high-quality atomic densities. The hybrid gaussian-exponential case,
Theor. Chem. Acc. xx (2003) xxxx-xxxx.

6. Víctor Luaña, Paula Mori-Sánchez, Aurora Costales, Miguel A. Blanco, and A. Martín Pendás,
Non-nuclear maxima of the electron density on alkaline metals,
J. Chem. Phys. 119 (2003) 6341-6350.

Download a reprint: JCP119-6341-ov-LM2003-alkaline-metals.pdf.

7. A. Martín Pendás, and Víctor Luaña,
The curvature of interatomic surfaces. II. Origin and systematics,
J. Chem. Phys. 119 (2003) 7643-7650.

Download a reprint: JCP119-7643-ov-PL2003b-curvatures2.pdf.

doi locator: doi:10.1063/1.1607964.

8. A. Martín Pendás, and Víctor Luaña,
The curvature of interatomic surfaces. I. Fundamentals,
J. Chem. Phys. 119 (2003) 7633-7642.

Download a reprint: JCP119-7633-ov-PL2003a-curvatures1.pdf.

doi locator: doi:10.1063/1.1607963.

9. 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 (2003) 014110-1-8.

Download a reprint: PRB68-14110-ov-MF2003-polarization.pdf.

doi locator: doi:10.1103/PhysRevB.68.014110.

10. Paula Mori-Sánchez, Miriam Marqués, Armando Beltrán, J. Z. Jiang, L. Gerward, and J. M. Recio,
Origin of the low compressibility in hard nitride spinels,
Phys. Rev. B 68 (2003) 064115-1-5.

Download a reprint: PRB68-64115-ov-MM2003-nitride-spinels.pdf.

doi locator: doi:10.1103/PhysRevB.68.064115.

11. Aurora Costales, Anil K. Kandalam, and Ravindra Pandey,
Theoretical study of neutral and anionic Group III nitride clusters: MnNn (M= Al, Ga, and In; n=4-6),
J. Phys. Chem. B 107 (2003) 4508-4514.

Download a reprint: JPCB107-4508-ov-CK2003-nitride-clusters.pdf.

doi locator: 10.1021/jp022417s.

12. Víctor Luaña, Aurora Costales, Paula Mori-Sánchez, and A. Martín Pendás,
Ions in crystals: the topology of the electron density in ionic materials. IV. The danburite (CaB2Si2O8) and the occurrence of oxide-oxide bonds in crystals.,
J. Phys. Chem. B 107 (2003) 4912-4921.

Download a reprint: JPCB107-4912-ov-LC2003-danburite.pdf.

13. E. Francisco, M. Bermejo, V. García Baonza, L. Gerward, and J. M. Recio,
Spinodal Equation of State for Rutile TiO2,
Phys. Rev. B 67 (2003) 064110-1-8.

Download a reprint: PRB67-64110-ov-FB2003-spinodal.pdf.

doi locator: doi:10.1103/PhysRevB.67.064110.

14. Aurora Costales, and Ravindra Pandey,
Density Functional Calculations of Small Anionic Clusters of Group III Nitrides.,
J. Phys. Chem. A 107 (2003) 191-197.

Download a reprint: JPCA107-191-ov-CP2003-III-nitrides.pdf.

doi locator: 10.1021/jp022202i.

15. L. Gracia, A. Beltrán, J. Andrés, R. Franco, and J. M. Recio,
Quantum-mechanical simulation of MgAl2O4 under high-pressure,
Phys. Rev. B 66 (2002) 224114-1-7.

Download a reprint: PRB66-224114-ov-GB02-MgAl2O4.pdf.

doi locator: doi:10.1103/PhysRevB.66.224114.

16. Aurora Costales, and Ravindra Pandey,
A Theoretical Study of Structural, Vibrational, and Electronic Properties of Neutral, Positive, and Negative Indium Arsenide Clusters, InnAsn (n=1,2,3),
Chem. Phys. Lett. 362 (2002) 210-216.

Download a reprint: CPL362-210-ov-CP2002-InAs.pdf.

doi locator: 10.1016/S0009-2614(02)01076-X.

17. Paula Mori-Sánchez, A. Martín Pendás, and V. Luaña,
A classification of covalent, ionic and metallic solids based on the electron density,
J. Am. Chem. Soc. 124 (2002) 14721-14723.

Download a reprint: JACS124-14721-ov-MP2002-triangle.pdf.

18. 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 (2002) 144112/1-8.

Download a reprint: PRB66-144112-ov-FR2002-B1B2.pdf.

doi locator: doi:10.1103/PhysRevB.66.144112.

19. E. Francisco, M. A. Blanco, and P. Palacios,
Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentials,
High Pressure Res. 22 (2002) 227-230.

20. 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 silcon nitride,
Phys. Rev. B 65 (2002) R161202-1-4.

Download a reprint: PRB65-161202-ov-JL2002-Si3N4.pdf.

21. A. Martín Pendás, V. Luaña, L. Pueyo, E. Francisco, and Paula Mori-Sánchez,
Hirshfeld Surfaces as approximations to Interatomic Surfaces,
J. Chem. Phys. 117 (2002) 1017-1023.

Download a reprint: JCP117-1017-ov-PL2002-Hirshfeld.pdf.

doi locator: doi:10.1063/1.483851.

22. A. Martín Pendás,
Stress, Virial, and Pressure in the Theory of Atoms in Molecules,
J. Chem. Phys. 117 (2002) 965-979.

Download a reprint: JCP117-965-ov-Pendas2002-pressure.pdf.

23. E. Francisco, A. Martín Pendás, and A. Costales,
Structure and bonding in magnesium difluoride clusters: The (MgF2)n (n=2-3) clusters,
J. Phys. Chem. A 106 (2002) 335-344.

Download a reprint: JPCA106-335-ov-FP2002-MgF2-clusters.pdf.

doi locator: doi:10.1021/jp012347+.

24. Aurora Costales, A. K. Kandalam, Ruth Franco, and Ravindra Pandey,
Theoretical Study of Structural and Vibrational Properties of (AlP)n, (AlAs)n, (GaP)n, (GaAs)n, (InP)n, and (InAs)n clusters with n=1,2,3,
J. Phys. Chem. B 106 (2002) 1940-1944.

Download a reprint: JPCB106-1940-ov-CK2002-3-5-clusters.pdf.

doi locator: 10.1021/jp013906f.

25. A. Costales, M. A. Blanco, A. Martín Pendás, A. K. Kandalam, and R. Pandey,
Chemical bonding in the group III nitrides,
J. Am. Chem. Soc. 124 (2002) 4116-23.

Download a reprint: JACS124-4116-ov-CB2002-bonding-3-N.pdf.

doi locator: doi:10.1021/ja017380o.

26. L. Gracia, R. Franco, A. Beltrán, J. Andrés, and J. M. Recio,
Stability of MgAl2O4 under high-pressure conditions,
High Pressure Res. 22 (2002) 447-450.

27. 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 (2002) 443-446.

28. 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 (2002) 439-442.

doi locator: doi:10.1080/08957950290008747.

29. M. Calatayud, Paula 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 (2001) 184113-1-9.

Download a reprint: PRB64-184113-ov-CM2001-TiO2.pdf.

doi locator: doi:10.1103/PhysRevB.64.184113.

30. Paula Mori-Sánchez, J. M. Recio, Bernard Silvi, C. Sousa, A. Martín Pendás, V. Luaña, and F. Illas,
Rigorous characterization of oxygen vacancies in ionic oxides,
Phys. Rev. B 66 (2002) 075103-1-6.

Download a reprint: PRB66-075103-ov-MR2002-F-MgO.pdf.

31. Ruth Franco, Anil K. Kandalam, Ravindra Pandey, and Udo C. Pernisz,
Theoretical Study of Structural and Electronic Properties of Methyl-Silsesquioxanes,
J. Phys. Chem. B 106 (2002) 1709-1713.

32. R. Pandey, B. K. Rao, P. Jena, and M. A. Blanco,
Electronic structure and properties of transition metal benzene complexes,
J. Am. Chem. Soc. 123 (2001) 7744-7744.

Download a reprint: JACS123-7744-ov-PR2001b-MBenz-corr.pdf.

33. R. Pandey, B. K. Rao, P. Jena, and M. A. Blanco,
Electronic structure and properties of transition metal benzene complexes,
J. Am. Chem. Soc. 123 (2001) 3799-3808.

Download a reprint: JACS123-3799-ov-PR2001-MBenz.pdf.

34. A. K. Kandalam, M. A. Blanco, and R. Pandey,
Theoretical study of structural and vibrational properties of Al3N3, Ga3N3, and In3N3,
J. Phys. Chem. B 105 (2001) 6080-6084.

Download a reprint: JPCB105-6080-ov-KB2001-Nclusters.pdf.

35. V. Luaña, J. M. Recio, A. Martín Pendás, M. A. Blanco, L. Pueyo, and R. Pandey,
Practical Embedding for Ionic Materials. I. Crystal adapted pseudopotentials for the MgO crystal,
Phys. Rev. B 64 (2001) 104102-1-11.

Download a reprint: PRB64-104102-ov-LR2001-caps1.pdf.

36. E. Francisco, A. Costales, and A. Martín Pendás,
Structure and bonding in magnesium difluoride clusters: The MgF2 molecule,
J. Phys. Chem. A 105 (2001) 4126-4135.

Download a reprint: JPCA105-4126-ov-FC2001-MgF2.pdf.

doi locator: doi:10.1021/jp0041656.

37. Paula Mori-Sánchez, R. Franco, A. Martín Pendás, V. Luaña, and J. M. Recio,
Microscopic analysis of the compressibility in the spinel phase of Si3N4,
Europhys. Lett. 54 (2001) 760-766.

38. J. M. Recio, R. Franco, A. Martín Pendás, Miguel A. Blanco, L. Pueyo, and Ravindra Pandey,
Theoretical explanation of the uniform compressibility behavior observed in oxide spinels,
Phys. Rev. B 63 (2001) 184101-1-7.

Download a reprint: PRB63-184101-ov-RF2001-UniformCompress.pdf.

doi locator: doi:10.1103/PhysRevB.63.184101.

39. Paula Mori-Sánchez, A. Martín Pendás, and V. Luaña,
Polarity inversion in the electron density of BP crystal,
Phys. Rev. B 63 (2001) 125103-1-4.

Download a reprint: PRB63-125103-ov-MP2001-BP.pdf.

40. V. Luaña, A. Martín Pendás, A. Costales, Gabino A. Carriedo, and Francisco J. García-Alonso,
Topological analysis of chemical bonding in cyclophosphazenes,
J. Phys. Chem. A 105 (2001) 5280-5291.

Download a reprint: JPCA105-5280-ov-LP2001-Phosphazenes.pdf.

41. E. Francisco, M. A. Blanco, and G. Sanjurjo,
Atomistic simulation of SrF2 polymorphs,
Phys. Rev. B 63 (2001) 094107-1-9.

doi locator: doi:10.1103/PhysRevB.63.094107.

42. Ravindra Pandey, M. C. Ohmer, Aurora Costales, and J. M. Recio,
Modelling of the properties of dopants in the NLO semiconductor CdGeAs2,
Mat. Res. Soc. Symp. Proc. 607 (2000) 471-476.

43. A. Martín Pendás, A. Costales, M. A. Blanco, J. M. Recio, and V. Luaña,
Local compressibilities in crystals,
Phys. Rev. B. 62 (2000) 13970-13978.

Download a reprint: PRB62-13970-ov-PC2000-local-compress.pdf.

44. Miguel A. Blanco, J. M. Recio, A. Costales, and and Ravindra Pandey,
Transition path for the B3---B1 phase transformation in semiconductors,
Phys. Rev. B 62 (2000) R10599-10602.

45. M. A. Blanco, A. Costales, A. Martín Pendás, and V. Luaña,
Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halides,
Phys. Rev. B. 62 (2000) 12028-12039.

46. H. Jiang, A. Costales, M. A. Blanco, Mu Gu, R. Pandey, and J. D. Gale,
Theoretical study of native and rare-earth defect complexes in $\beta$-PbF2,
Phys. Rev. B. 62 (2000) 803-809.

doi locator: doi:10.1103/PhysRevB.62.803.

47. 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 (2000) 14414-14419.

Download a reprint: PRB61-14414-ov-AB2000-TiO2.pdf.

doi locator: doi:10.1103/PhysRevB.49.69.

48. 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 (2000) 4368-4374.

Download a reprint: JPCB104-4368-ov-CK2000-Nclusters.pdf.

doi locator: doi:10.1021/jp994309k.

49. 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 (2000) 4361-4367.

Download a reprint: JPCB104-4361-ov-KP2000-Nclusters.pdf.

50. A. Costales, M. A. Blanco, R. Pandey, and J. M. Recio,
Theoretical characterization of the high pressure phases of PbF2,
Phys. Rev. B 61 (2000) 11359-11362.

doi locator: doi:10.1103/PhysRevB.61.11359.

51. 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 (2000) 990-994.

52. P. Zapol, Ravindra 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 (1999) 4517-4526.

53. Ravindra Pandey, Julian D. Gale, Suresh K. Sampath, and J. M. Recio,
Atomistic simulation study of spinel oxides: zinc aluminate and zinc gallate,
J. Amer. Ceram. Soc. 82 (1999) 3337-3341.

54. V. Luaña, A. Costales, A. Martín Pendás, and L. Pueyo,
Ionic properties of perovskites derived from topological analysis of their wave function,
J. Phys.: Condens. Matter 11 (1999) 6329-6336.

55. A. Martín Pendás, Miguel A. Blanco, A. Costales, Paula Mori-Sánchez, and V. Luaña,
Non-nuclear maxima of the electron density,
Phys. Rev. Lett. 83 (1999) 1930-1933.

Download a reprint: PRL83-1930-ov-PB99-NNM.pdf.

56. 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 (1999) 223-228.

57. Ravindra Pandey, M. C. Ohmer, Aurora Costales, and J. M. Recio,
Atomistic calculations of dopant binding energies in ZnGeP2,
Mat. Res. Soc. Symp. Proc. 484 (1998) 525-530.

58. Sundar Veliah, Kai-hua Xiang, Ravindra Pandey, J. M. Recio, and John M. Newsam,
Density Functional Study of Chromium Oxide Clusters: Structures, Bonding, Vibrations and Stability,
J. Phys. Chem. B 102 (1998) 1126-1135.

59. J. M. Recio, M. A. Blanco, V. Luaña, R. Pandey, L. Gerward, and J. Staun Olsen,
Compressibility of the high-pressure rock-salt phase of ZnO,
Phys. Rev. B. 58 (1998) 8949-8954.

Download a reprint: PRB58-8949-ov-RB98-ZnO.pdf.

60. A. Martín Pendás, Aurora Costales, and Víctor Luaña,
Ions in crystals: the topology of the electron density in ionic materials .III. Geometry and ionic radii,
J. Phys. Chem. B 102 (1998) 6937-6948.

61. 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 (1998) 233-240.

62. 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 (1998) 1595-1601.

doi locator: doi:10.1021/jp972516j.

63. A. Martín Pendás, J. M. Recio, E. Francisco, and Víctor Luaña,
Universal-binding-energy relations across the rock-salt cesium-chloride phase transition in alkali halides,
Phys. Rev. B 56 (1997) 3010-3015.

Download a reprint: PRB56-3010-ov-PR97-uber.pdf.

64. A. Martín Pendás, A. Costales, and V. Luaña,
Ions in crystals: the topology of the electron density in ionic materials. I. Fundamentals,
Phys. Rev. B 55 (1997) 4275-4284.

Download a reprint: PRB55-4275-ov-PC97-AIM1.pdf.

65. V. Luaña, A. Costales, A. Martín Pendás, M. Flórez, and V. M. García Fernández,
Structural and chemical stability of halide perovskites,
Solid State Commun. 104 (1997) 47-50.

66. V. Luaña, A. Costales, and A. Martín Pendás,
Ions in crystals: the topology of the electron density in ionic materials. II. The cubic alkali halide perovskites,
Phys. Rev. B 55 (1997) 4285-4297.

Download a reprint: PRB55-4285-ov-LC97-AIM2.pdf.

67. M. A. Blanco, V. Luaña, and A. Martín Pendás,
Quantum mechanical cluster calculations of ionic materials: Revision 10 of the ab initio Perturbed Ion program,
Comput. Phys. Commun. 103 (1997) 287-302.

68. M.A. Blanco, M. Flórez, and M. Bermejo,
Evaluation of the rotation matrices in the basis of real spherical harmonics,
J. Mol. Struct. (Theochem) 419 (1997) 19-27.

Download a reprint: Theochem419-19-ov-BF97-rotation-matrices.pdf.

69. R. Franco, M. A. Blanco, A. Martín Pendás, E. Francisco, and J. M. Recio,
Atomistic simulation of the pressure-temperature-volume diagram in $\alpha-$Al2O3,
Solid State Commun. 98 (1996) 41-44.

70. 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 (1996) 245-255.

71. 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,
Radiation Effects and Defects in Solids 134 (1995) 201-203.

72. V. Luaña, M. A. Blanco, M. Flórez, A. Martín Pendás, and L. Pueyo,
Static simulations of Cu+ centers in alkali halides,
Radiation Effects and Defects in Solids 134 (1995) 47-50.

73. D. J. Groh, R. Pandey, and J. M. Recio,
Local Relaxations and Optical Properties of Cr+3 in MgO,
Radiation Effects and Defects in Solids 134 (1995) 127-131.

74. R. Franco, J. M. Recio, A. Martín Pendás, E. Francisco, V. Luaña, and L. Pueyo,
Theoretical study of the coordination of the Cr+3 ion in $\alpha$-Al2O3,
Radiation Effects and Defects in Solids 134 (1995) 123-126.

75. E. Francisco, J. M. Recio, and A. Martín Pendás,
Inference of crystal properties from cluster magnitudes,
J. Chem. Phys. 103 (1995) 432-439.

doi locator: doi: 10.1063/1.469609.

76. E. Francisco, J. M. Recio, M. A. Blanco, and A. Martín Pendás,
Modeling the O-2-O-2 interaction for atomistic simulations,
Phys. Rev. B 51 (1995) 11289-11295.

doi locator: doi:10.1103/PhysRevB.51.11289.

77. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo,
Derivation of electron gas interatomic potentials from quantum-mechanical descriptions of ions in crystals,
Phys. Rev. B 51 (1995) 2703-2714.

doi locator: doi:10.1103/PhysRevB.51.2703.

78. 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,
Radiation Effects and Defects in Solids 134 (1995) 197-200.

79. 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,
Radiation Effects and Defects in Solids 134 (1995) 193-6.

80. A. Ayuela, J. M. López, J. A. Alonso, and V. Luaña,
Theoretical study of (NaCl)n clusters,
Physica B 212 (1995) 329-342.

doi locator: doi:10.1016/0921-4526(95)00395-P.


Web page creation: Víctor Luaña