Cristina Díaz
Publications
2019
72. Local tuning of graphene electronic properties upon ultrahigh pressuresP. Ares, M. Pisarra, P. Segovia C. Díaz , F. Martín, E. G. Michel, F. Zamora, C. Gómez-Navarro, and J. Gómez-Herrero
Advanced Funtional Materials accepted
IF:13.325 Abstract
71. Non-adiabatic Scattering of NO off Au3 Clusters: A simple and robust diabatic state manifold generation method for multiconfigurational
C. Robertson, J. González-Vázquez, S. Díaz-Tendero, I. Corral, and C. Díaz
Journal of Computational Chemistry DOI: 10.1002/jcc.25764
IF:3.221 Abstract
2018
70. Graphene catalyzes the reversible formation of a C-C bond between two moleculesJ.J. Navarro, M. Pisarra, B. Nieto-Ortega, J. Villalva, C. Díaz , F. Calleja, R. Miranda, F. Martín, E. M. Pérez, and A. L. Vázquez de Parga
Science Advances 4 9366 (2018)
IF:11.511 Abstract
69. Thickness-Dependent Reactivity of O2 on Cu Layers Grown on Ru(0001) Surfaces
M. Ramos, C. Díaz , A. E. Martínez, F. Martín and H. F. Busnenego
Journal of Physical Chemistry C 122 15529 (2018)
IF:4.484 Abstract
68. Molecular modelling of the H2-adsorptive properties of tetrazolate-based metal-organic frameworks: from the cluster approach to periodic simulations
O. Brea, A. Luna, C. Díaz and I. Corral
ChemPhysChem 19 1349 (2018)
IF:2.947 Abstract
67. Electronic properties of sulfur covered Ru(0001) Surfaces
M. Pisarra, C. Díaz , R. Bernardo-Gavito, J. J. Navarro, A. Black, F. Calleja, D. Granados, R. Miranda, A. L. Vázquez de Varga and F. Martín
The Journal of Physical Chemistry A 122 2231-2240 (2018)
IF:2.836 Abstract
66. Theoretical aspects of hydrogen dynamics at metal surfaces
C. Díaz
Encyclopedia of Interfacial Chemistry -Surface Science and Electrochemistry. Elsevier vol. 2 281-291 (2018). ISBN 978-0-12-809739-7
65. Including London dispersion forces in DFT (DFT-D)
C. Díaz , Y. Wang and F. Martín
Encyclopedia of Interfacial Chemistry -Surface Science and Electrochemistry. Elsevier vol. 4 75-83 (2018). ISBN 978-0-12-809739-7
64. Coverage evolution of the unoccupied Density of States in sulfur superstructures on Ru(0001)
M. Pisarra, R. Bernardo-Gavito, J. J. Navarro, A. Black, C. Díaz , F. Calleja, D. Granados, R. Miranda, F. Martín and A. L. Vázquez de Varga
Applied Surface Science 433 300 (2018)
IF:4.439 Abstract
2017
63. H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surfaceA. S. Muzas, M. del Cueto, F. Gatti, M. F. Somers, G. J. Kroes, F. Martín and C. Díaz
Physical Review B 96 205432 (2017)
IF:3.813 Abstract
62. Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions
M. del Cueto, A. S. Muzas, M. F. Somers, G. J. Kroes, C. Díaz and F. Martín
Physical Chemistry Chemical Physics 19 16317 (2017)
IF:3.906 Abstract
61. A DFT study of Cu nanoparticles adsorbed on defective graphene
D. E. García-Rodríguez, L. H. Mendoza-Huizar and C. Díaz
Applied Surface Science 412 146 (2017)
IF:4.439 Abstract
60. Dissociative and non dissociatice adsorption of O2 on Cu(111) and CuML surfaces: adiabaticy takes over
M. Ramos, C. Díaz , A. E. Martínez, H. F. Busnengo and F. Martín
Physical Chemistry Chemical Physics 19 10217 (2017)
IF:3.906 Abstract
2016
59. Enigmatic HCl+Au(111) reaction: A puzzle for theory and experimentG. Fuchsel, M. del Cueto, C. Díaz and G. J. Kroes
Journal of Chemical Physics C, 120 25760 (2016)
IF:4.536 Abstract
58. Experimental and theoretical study of rotationallu inelastic diffraction of H2(D2) from methyl-terminates Si(111)
K. J. Nihill, Z. M. Hund, A. S. Muzas, C. Díaz , M. del Cueto, T. Frankcombe, N. T. Plymale, N. S. Lewis, F. Martín, and S. J. Sibener
Journal of Physical Chemistry, 145 084705 (2016)
IF:2.965 Abstract
57. Diffraction of H from LiF(001): From slow normal incidence to fast grazing incidence
A. S. Muzas, F. Gatti, F. Martín, C. Díaz
Nuclear Instruments and Methods in Physics Research B, 382 49 (2016)
IF:1.109 Abstract
56. Quantum and classical dynamics of reactive scattering of H2 from metal surfaces
G. J. Kroes, C. Díaz
Chemical Society Review, 45 3658 (2016)
IF:38.618 Abstract
55. The role of van del Waals forces in the diffraction of noble gases from metal surfaces
M. del Cueto, A. S. Muzas, G. Fuchsel, F. Gatti, F. Martín, C. Díaz
Physical Review B, 93 060301(R) (2016)
IF:3.836 Abstract
54. Understanding the seft-assembly of TCNQ on Cu(111): a combined sutdy based on scanning tunneling microscopy esperiments and density functional theory simulations
D. Stradi, D. Borca, S. Barja, M. Garnica, C. Díaz , J. M. Rodríguez-García, M. Alcamí, A. L. Váquez de Parga, R. Miranda, F. Martín
RSC Advances, 6 15071 (2016)
IF:3.108 Abstract
2015
53. The role of the initial ro-vibrational state in molecule/surface scattering under fast grazing incidenceA. S. Muzas, F. Martín, C. Díaz
Journal of Physics: Conference series 635 012029 (2015)
Abstract
52. Assesing the reliability of van der Waals DFT functionals to study the physisorption of molecular hydrogen on aromatic systems
C. Díaz
Theoretical Chemistry Accounts, 134 105 (2015)
IF:1.806 Abstract
51. Scattering of H(D) from LiF(100) under fast grazing incidence conditions: To what extent is classical dynamics a useful tool?.
A. S. Muzas, F. Martín, C. Díaz
Nuclear Instruments and Methods in Physics Research B, 354 9 (2015)
IF:1.389 Abstract
2014
50. Controlling the spatial arrangement of organic magnetic anions adsorbed on epitaxial graphene on Ru(0001).D. Stradi, M. Garnica, C. Díaz , F. Calleja, S. Barja, N. Martín, M, Alcamí, A. L. Vazquez de Parga, R. Miranda and F. Martín
Nanoscale, 6 15271 (2014)
IF:7.394 Abstract
49. Dissociation and recombination of D2 on Cu(111): Ab initio Molecular Dynamics Calculations and Improved Analysis of Desorption Experiments.
F. Nattino, A. Genova, M. Guijt, A. S. Muzas, C. Díaz , D. J. Auerbach and G. J. Kroes
Journal of Chemical Physics, 141 124705 (2014)
IF:2.952 Abstract
48. Probing the Site-Dependent Kondo Response of Nanostructured Graphene with Organic Molecules.
M. Garnica, D. Stradi, F. Callejo, S. Barja, C. Díaz , M. Alcamí, A. Arnau, A. L. Vázquez de Parga, F. Martín and R. Miranda
Nano Letters, 14 4560-4567 (2014)
IF:13.592 Abstract
47. Theoretical simulations of reactive and non-reactive scattering of ligh diatomic molecules from metal surfaces: Past, present and future.
C. Díaz
Advances in Chemistry. ID 175352 (2014)
Abstract
46. Elementary Molecule-Surface Scattering Processes Relevant to Heterogenerous Catalysis: Insights from Quantum Dynamics Calculations.
C. Díaz, A. Gross, B. Jackson and G. J. Kroes
Molecular Quantum Dynamics: From Theory to Applications. Springer, Physical Chemistry in Action Sciences (2013) ISBN 978-3-642-45289-5
2013
45. Environment-driven reactivity of H2 on PdRu surface alloys.M. Ramos, M. Minniti, C. Díaz, D. Farías, R. Miranda, F. Martín, A. E. Martínez and H. F. Busnengo
Physical Chemistry Chemical Physics, 15 14936 (2013)
IF:4.198 Abstract
44. Thermal Lattice Expansion Effect on Reactive Scattering of H2 from Cu(111) at Ts=925 K.
A. Mondal, M. Wijzenbroek, M. Bonfanti, C. Díaz and G. J. Kroes
Journal of Physical Chemistry A, 117 8770 (2013)
IF:2.775 Abstract
43. Ordered arrays of metal-organic magnets at surfaces
S. Barja, D. Stradi, B. Borca, M. Garnica, C. Díaz, M. Rodríquez-Garcíz, M. Alcamí, A. López-Vázquez de Parga, F. Martín and R. Miranda
Journal of Physics: Condensed Matter, a24354002 (2013)
IF:2.223 Abstract
42. 7D Quantum Dynamics of H2 scattering from Cu(111): the accuracy of the phonon sudden approximation
M. Bonfanti, M. F. Somers, C. Díaz, H. F. Busnengo and G.-J. Kroes
Zeitschrift fur physikalische Chemie, 2271397 (2013)
IF:1.178 Abstract
41. Long-range magnetic order in a purely organic 2D layer adsorbed on epitaxial graphene
M. Garnica, D. Stradi, A. Barja, F. Calleja, C. Díaz, M. Alcamí, N. Martín, A. López-Vázquez de Parga, F. Martín and R. Miranda
Nature Physics, 9 368 (2013)
IF:20.603 Abstract
40. Elastic Response of Graphene Nanodomes
A. Koch, D. Stradi, E. Gnecco, A. Barja, S. Kawai, C. Díaz, M. Alcamí, F. Martín, A. López-Vázquez de Parga, R. Miranda, T. Glatzel and E. Meyer
ACS Nano, 7 2927 (2013)
IF:12.033 Abstract
39. Using Molecular Reflectivity to Explore Reaction Dynamics at Metal Surfaces
C. Díaz and F. Martín
Dynamics of Gas-Surface Interaction: Atomic-Level Undertanding of Scaattering Processes at Surfaces. Springer Series in Surface Sciences (2013) ISBN 978-3-642-32954-8/ISBN 978-3-642-32955-5
2012
38. Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamicsA. S. Muzas, J. I. Juaristi, M. Alducin, E. Díez-Muiño, G. J. Kroes and C. Díaz
Journal Chemical Physics, 137 064707 (2012)
IF:3.164 Abstract
37. Helium, neon and argon diffraction from Ru(0001)
M. Minniti, C. Díaz, J. L. Feirnández Cuñado, A. Politano, D. Maccariello, F. Martín, D. Farías and R. Miranda
Journal of Physics: Condensed Matter, 24 354002 (2012)
IF:2.355 Abstract
36. H2 diffraction from a strained pseudomorphic monolayer of Cu deposited on Ru(0001)
C. Díaz, F. Martín, G. J. Kroes, M. Minniti, D. Farías and R. Miranda
Journal Physical Chemistry C, 116 13671 (2012)
IF:4.814 Abstract
35. Effect of surface motion on the rotational quadrupole alignment parameter on D2 reacting on Cu(111)
F. Nattino, C. Díaz, B. Jackson and G. J. Kroes
Physical Review Letters, 108 236104 (2012)
IF:7.943 Abstract
34. Electron localization in epitaxial graphene on Ru(0001) determined by moiré corrugation
S. Stradi, S. Barja, C. Díaz, M. Garnica, B. Borca, J. J. Hinarejos, D. Sánchez-Portal, M. Alcamí, A. Arnau, A. L. Vázquez de Parga, R. Miranda and F. Martín
Physical Review B, 85 121404(R) (2012)
IF:3.767 Abstract
33. Dynamics of H2 dissociation on the 1/2 ML c(2x2)-Ti/Al(100) surface
J.-C. Chen, M. Ramos, C. Arasa, J. C. Juanes-Marcos, M. F. Somers, A. E. Martínez C. Díaz, R. A. Olsen and G. J. Kroes
Physical Chemistry Chemical Physics, 14 3234 (2012)
IF:3.829 Abstract
2011
32. Role of dispersion forces in the structure of graphene monolayers over Ru surfacesD. Stradi, S. Barja, C. Díaz, M. Garnica, B. Borca, J. J. Hinarejos, D. Sánchez-Portal, M. Alcamí, A. Arnau, A. L. Vázquez de Parga, R. Miranda and F. Martín
Physical Review Letters, 106 186102 (2011)
IF:7.370 Abstract
31. Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2x2)-Ti/Al(100) surface
J. C. Chen, J. C. Juanes-Marcos, S. Woittequand, M. F. Somers, C. Díaz, R. A. Olsen and G. J. Kroes
Journal of Chemical Physics, 134 114708 (2011)
IF:3.333 Abstract
30. Hydrogen dissociation on Cu(111): the influence of lattice motion. I
M. Bonfanti, C. Díaz, M. F. Somers and G. J. Kroes
Physical Chemistry Chemical Physics, 13 4552 (2011)
IF: 3.573 Abstract
29. A density functional theory study of the manganese-phthalocyanine
D. Stradi, C. Díaz, F. Martín and M. Alcamí
Theoretical Chemistry Accounts, 128 497 (2011)
IF:2.162 Abstract
2010
28. Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copperG. J. Kroes, C. Díaz, E. Pijper, R. A Olsen and D. J. Auerbach
Proceedings of the National Academy of Science, 107 20881 (2010)
IF:9.771 (T1,Q1,D1) Abstract
27. Experimental and Theoretical Study of Rotationally Inelastic Diffraction of D2 from NiAl(110)
G. Laurent, D. Barredo, D. Farías, R. Miranda, C. Díaz, P. Rivière, M. F. Somers and F. Martín
Physical Chemistry Chemical Physics 12 14501 (2010)
IF:3.545 Abstract
26. Grazing incidence scattering of vibrationally excited H2 molecules from metal surfaces.
D. Stradi, C. Díaz and F. Martín
Surface Science 604 2031 (2010)
IF:2.011 Abstract
25. Reactive scattering of H2 from metal surfaces under fast grazing incidence conditions.
C. Díaz and F. Martín
Physical Review A 82 012901 (2010)
IF:2.861 Abstract
24. Dynamics on six-dimensional potential energy surface for H2/Cu(111): Corrugation reducing procedure versus modified Shepard interpolation method and PW91 versus RPBE.
C. Díaz, R. A. Olsen, H. F. Busnengo and G. J. Kroes
Journal of Physical Chemistry C 114 11192 (2010)
IF:4.524 (T1,Q1) Abstract
23. Six-dimensional dynamics study of reactive and non reactive scattering of H2 from Cu(111) using a chemically accurate potential energy surface.
C. Díaz, R. A. Olsen, D. J. Auerbach and G. J. Kroes
Physical Chemistry Chemical Physics 12 6499 (2010)
IF:3.454 Abstract
22. Nonmonotonic dissociative adsorption of vibrationally excited H2 on metal surfaces
G. Laurent, C. Díaz, H. F. Busnengo and F. Martín
Physical Review B 81 161404 (2010)
IF:3.774 Abstract
21. Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results.
I. M. N. Groot, J. C. Juanes-Marcos, C. Díaz, M. F. Somers, R. A. Olsen and G. J. Kroes
Physical Chemistry Chemical Physics 12 1331 (2010)
IF:3.454 Abstract
2009
20. A note on the vibrational efficacy in molecule-surface reactionsC. Díaz, and R. A. Olsen
Journal of Chemical Physics 130 094706 (2009)
IF:3.093 Abstract
19. Chemically accurate simulation of a prototypical surfaces reaction: H2 Dissociation on Cu(111)
C. Díaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach and G. J. Kroes
Science 326 832 (2009)
IF:29.747 Abstract
18. Molecular effects in H2 scattering from metal surfaces at grazing incidence
C. Díaz, P. Rivière and F. Martín
Physical Review Letters 103 013201 (2009)
IF:7.328 Abstract
17. Molecular effects in grazing incidence collisions of H2 with metal surfaces
C. Díaz, P. Rivière and F. Martín
Journal of Physics: Conference Series 194 012058 (2009)
2008
16. Application of Desktop Grid in Surface ScienceC. Díaz and M. F. Somers
Distributed & Grid Computing-Science Made Transparent for Everyone: Principles, Applications and Supporting Communities. Ed. M.H.W. Weber, Rechenkraft.net e.V. Marburg, Germany (2008)
2007
15. Associative desorption of N2 from Ru(0001): A computational studyC. Díaz, A. Perrier and G. J. Kroes
Chemical Physics Letters 434 231 (2007)
IF:2.207 Abstract
2006
14. Dynamics of H2 chemisorption on metal surfacesH. F. Busnengo, C. Díaz, P. Riviere, M. A. Di Cesare, F. Martín, W. Dong and A. Salin
Photonic, Electronic and Atomic Collisions 625 (2006)
13. Rective and non reactive scattering of N2 from Ru(0001): A six-dimensional adiabatic study
C. Díaz, J. K. Vincent, G. P. Krishnamohan, R. A. Olsen, G. J. Kroes, K. Honkala and J. K. Norskov
Journal of Chemical Physics 125 114706 (2006)
IF:3.166 Abstract
12. Multidimensional effects on dissociation of N2 on Ru(0001)
C. Díaz, J. K. Vincent, G. P. Krishnamohan, R. A. Olsen, G. J. Kroes, K. Honkala and J. K. Norskov
Physical Review Letters 96 096102 (2006)
IF:7.072 Abstract
11. Experimental Evidence of Dynamic Trapping in the Scattering of H2 from Pd(110).
D. Barredo, G. Laurent, C. Díaz, P. Nieto, H. F. Busnengo, A. Salin, D. Farias andF. Martín
Journal of Chemical Physics 125 051101 (2006)
IF:3.166 Abstract
2005
10. Quantum and classicaldynamics of H2 scattering from Pd(111) at off-normalincidence.C. Díaz, M. F. Somers, G. J. Kroes, H. F. Busnengo, A. Salin and F. Martín
Physical Review B 72 035401 (2005)
IF:3.185 Absstract
9. A classical dynamicsmethod for H2 diffraction from metal surfaces.
C. Díaz, H. F. Busnengo, P. Riviere, D. Farías, P. Nieto, M. F. Somers, G. J. Kroes, A. Salin and F. Martín.
Journal of Chemical Physics 122 154706 (2005)
IF:3.138 Abstract
2004
8. In-plane and Out-of-Plane Diffraction of H2 from Metal SurfacesD. Farías, C. Díaz, P. Riviere, H.F. Busnengo, P. Nieto, M.F. Somers, G.J. Kroes, A. Salin and F. Martín
Physical Review Letters 93 246104 (2004)
IF:7.218 Abstract
7. Theoretical and experimental study of the scattering of H2 from a Pd(111) surface.
C. Díaz, H.F. Busnengo, P, Riviere F. Martín, A. Salin, P. Nieto, and F. Farías
Physica Scripta T110 394 (2004)
IF:0.661 Abstract
6. Pronounced out-of-plane diffraction of H2 from Pd(111).
D. Farías, C. Díaz, P. Nieto, A. Salin and F. Martín
Chemical Physical Letters 390 250 (2004)
IF:2.438 Abstract
5. Theoretical analysis of the relation between H2 dissociation and reflection on Pd surfaces.
C. Díaz, F. Martín, H. F. Busnengo and A. Salin
Journal of Chemical Physics 120 321 (2004)
IF:3.105 Abstract
2003
4. Angular distribution of H2 molecules scattered from del Pd(111) surface.C. Díaz, H.F. Busnengo, F. Martín, A. Salin
Journal of Chemical Physics 118 2886 (2003)
IF:2.950 Abstract
2002
3. Times-dependent close-coupling calculation of double ionization of helium by protons and antiprotonsC. Díaz, F. Martín and A. Salin
Journal of Physics B 35 2555 (2002)
IF:1.969 Abstract
2000
2. Double ionization of He by antiproton impact using a convergent frozen-correlation approximationC. Díaz, A. Salin and F. Martín
Journal of Physics B 33 L403-L409 (2000)
IF:2.332 Abstract
1. The role of dynamic correlation in double ionization of He by high-energy protons and antiprotons
C. Díaz, F. Martín and A. Salin
Journal of Physics B 33 4373-4388 (2000)
IF:2.332 Abstract