Molecular dynamics study of molecular and dissociative adsorption using system-specific force fields based on ab initio calculations: CO/Cu(110) and CH4/Pt(110) G. Seminara, I. Peludhero, W. Dong, A.E. Martínez, y H.F. Busnengo. Topics in Catalysis (in press).
Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces A. Gutiérrez-González, M. E. Torio, H.F. Busnengo, y R. D. Beck. Topics in Ctalysis (in press) 2019-04-16. DOI: 10.1007/s11244-019-01170-5.
Energy Dissipation Effects on the Adsorption Dynamics of N2 on W(100) A. Peña Torres, H.F. Busnengo, J.I. Juaristi, P. Larregaray, y C. Crespos. Journal of Physical Chemistry C 123 (2019) 2900–2910.
Implementing Functionality in Molecular Self-Assembled Monolayers N. Kocic, D. Blank, P.N. Abufager, N. Lorente, S. Decurtins, S. Xia, J. Repp. Nano Letters 19 (2019) 2750–2757.
Single Ni Sites Supported on CeO2(111) Reveal Cooperative Effects in the Water-Gas Shift Reaction P.G. Lustemberg, L. Feria, and M. V. Ganduglia Pirovano. Journal of Physical Chemistry C 123 (2019) 7749-7757
Interaction of HCl with a CeO2(111) Layer Supported on Ru(0001): A Theory-and-Experiment Combined Study C. Sack, P.G. Lustemberg, V. Koller, M.V. Ganduglia-Pirovano, y H. Over. Journal of Physical Chemistry C 122 (2018) 19584–19592.
Direct Conversion of Methane to Methanol on Ni-Ceria Surfaces: Metal–Support Interactions and Water-Enabled Catalytic Conversion by Site Blocking P.G. Lustemberg, R.M. Palomino, R.A. Gutiérrez, D.C. Grinter, M. Vorokhta, Z. Liu, P.J. Ramírez, V. Matolín, M. Ganduglia-Pirovano, S.D. Senanayake, J.A. Rodriguez. Journal of the American Chemical Society 140 (2) 7681–7687.
On-surface transmetalation of metalloporphyrins. D. Hötger, P.N. Abufager, C. Morchutt, P. Alexa, D. Grumelli, J. Dreiser, S. Stepanow, P. Gambardella, H.F. Busnengo, M. Etzkorn, R. Gutzler y K. Kern. Nanoscale 10 (2018) 7681-7687
Energy Dissipation to Tungsten Surfaces upon Hot–Atom and Eley–Rideal Recombination of H2 O. Galparsoro, H.F. Busnengo, A.E. Martínez, J.I. Juaristi, Maite Alducin y P. Larregaray. Physical Chemistry Chemical Physics 20 (2018) 21334-21344.
Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions A. Peña Torres, H.F. Busnengo, J.I. Juaristi, P. Larregaray, y C. Crespos. Physical Chemistry Chemical Physics (Communication) 20 (2018) 19326-19331.
Thickness-Dependent Reactivity of O2 on Cu Layers Grown on Ru(0001) Surfaces M. Ramos, C. Díaz, A.E. Martínez, F. Martín, y H.F. Busnengo. Journal of Physical Chemistry C 122 (2018) 15529–15538.
From tunneling to contact in a magnetic atom: The non-equilibrium Kondo effect J. Choi, P.N. Abufager, L. Limot, N. Lorente. Journal of Chemical Physics 146 (2017) 092309.
Stages of Se adsorption on Au(111): A combined XPS, LEED, TOF-DRS, and DFT study G. Ruano, E. Tosia, E. Sánchez, P.N. Abufager, M.L. Martiarena, O. Grizzi, G. Zampieri. Surface Science 662 (2017) 113-122.
Efficient Spin-Flip Excitation of a Nickelocene Molecule M. Ormaza, N. Bachellier, M. Faraggi, B. Verlhac, P.N. Abufager, P. Ohresser, L. Joly, M. Romeo, F. Scheurer, M-L Boquet, N. Lorente, L. Limot. Nano Letters 17 (2017) 1877-1882.
Controlled spin switching in a metallocene molecular junction M. Ormaza, P.N. Abufager, N. Bachellier, M. Boquet, N. Lorente, L. Limot. Nature Communications 8 (2017) 1974.
Transport Properties of Co in Cu(100) from Density Functional Theory Calculations C. García-Fernández, P.N. Abufager and N. Lorente. Journal of Physical Chemistry C 121 (2017) 23736-23743.
Hot-Atoms Abstraction Dynamics of Hydrogen from Tungsten Surfaces: The Role of Surface Structure O. Galparsoro, H.F. Busnengo, J.I. Juaristi, C. Crespos, M. Alducin, y P. Larregaray. Journal of Chemical Physics (Communication) 147 (2017) 121103-1-5.
Dissociative and non dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticy takes over M. Ramos, C. Díaz, A.E. Martínez, H.F. Busnengo y F. Martín. Physical Chemistry Chemical Physics (Communication) 19 (2017) 10217-10221.
InSitu Investigation of Methane Dry Reforming on Metal/Ceria(111) Surfaces: Metal–Support Interactions and CH Bond Activation at Low Temperature Z. Liu, P.G. Lustemberg, R.A. Gutiérrez, J.J. Carey, R.M. Palomino, M. Vorokhta, D.C. Grinter, P.J. Ramírez, V. Matolín, M. Nolan, M.V. Ganduglia-Pirovano, S.D. Senanayake, y J.A. Rodriguez. Angewandte Chemie International Edition 56 (2017) 13041–13046.
On-Surface Engineering of a Magnetic Organometallic Nanowire M. Ormaza, R. Robles, N. Bachellier, P.N. Abufager, N. Lorente, L. Limot. Nano Letters 16 (2016) 588-593.
Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination. O. Galparsoro, R. Pétuya, H.F. Busnengo , J.I. Juaristi, C. Crespos, M. Alducin, y P. Larregaray. Physical Chemistry Chemical Physics (Communication) 18 (2016) 31378.
Diffusion Barriers Block Defect Occupation on Reduced CeO2(111). P. G. Lustemberg, Y. Pan, B. -J. Shaw, D. Grinter, Chi Pang, G. Thornton, Rubén Pérez, M. V. Ganduglia-Pirovano and N. Nilius. Phys. Rev. Lett. 116, (2016) 236101
Room-Temperature Activation of Methane and Dry Re-forming with CO2 on Ni-CeO2 (111) Surfaces: Effect of Ce3+ Sites and Metal-Support Interactions on C-H Bond Cleavage. Pablo G. Lustemberg, Pedro J. Ramírez, Zongyuan Liu, Ramón A. Gutié rrez, David G. Grinter,Javier Carrasco, Sanjaya D. Senanayake, José A. Rodriguez, and M. Verónica Ganduglia-Pirovano. ACS Catal. 6 (2016) 8184-8191.
Dry reforming of Methane on a highly-active Ni-CeO2 catalyst: Effects of metal-support interactions on C-H bond breaking. Z. Liu, D. Grinter, P. Lustemberg, T. Nguyen-Phan, E.W. Peterson, S. Luo, I. Waluyo, E. Crumlin, D.J. Stacchiola, J. Zhou, J. Carrasco, H.F. Busnengo, M.V. Ganduglia-Pirovano, S. Senanayake y J.A. Rodriguez. Angew. Chemie Int. Ed. 55 (2016) 7455-7459.
Dissociative adsorption of H2 on PtRu Bimetallic Surfaces. M. Ramos, A.E. Martínez & H.F. Busnengo. J. Phys. Chem. C 120 (2016) 7201–7212.
Theoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures R. Moiraghi, A. Lozano & H. F. Busnengo. J. Chem. Phys. C 120 (2016) 3946-3954.
On-Surface Engineering of a Magnetic Organometallic Nanowire. M. Ormaza, R. Robles, N. Bachellier, P. Abufager, Nicolás Lorente & L.Limot. Nano Lett. 16 (2016) 588–593.
Reversible 2D Phase Transition Driven By an Electric Field: Visualization and Control on the Atomic Scale B. Wortmann, D. van Vörden, P. Graf, R. Robles, P. Abufager, N. Lorente, C. A. Bobisch and R. Möller. Nano Lett. 16 (2016) 528−533
Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4. J. Lasave, P. Abufager, and S. Koval. Phys. Rev. B 93 (2016) 134112.
Assembly of Ferrocene Molecules on Metal Surfaces Revisited M. Ormaza, P. Abufager, N. Bachellier, R. Robles, M. Verot, T. Le Bahers; M. L. Boquet, N. Lorente & L. Limot J. Chem. Phys. Lett. 6 (2015) 395-400.
Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability F. Blobner, P. N. Abufager, R. Han, J. Bauer, D. A. Duncan, R. J. Maurer, K. Reuter, P. Feulner & F. Allegretti J. Phys. Chem. C, 119 (2015) 15455–15468.
FeCoCp3 Molecular Magnets as Spin Filters. P.N. Abufager, R. Robles & N. Lorente J. Phys. Chem. C 119 (2015) 12119-12129
Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study. P.G. Lustemberg,M.V. Bosco, A. Bonivardi,H.F. Busnengo & M.V. Ganduglia-Pirovano. J. Phys. Chem. C (in press, DOI: 10.1021/acs.jpcc.5b05070).
Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces. A. Lozano, X.J. Shen, R. Moiraghi, W. Dong & H.F. Busnengo. Surface Science 640 (2015) 25-35.
Scattering of atomic hydrogen off a H-covered W(110) surface: Hot-atom versus Eley-Rideal abstraction dynamics. R. Petuya, P. Larrégaray, C. Crespos, P. Aurel, H.F. Busnengo & A. E. Martínez. J. Phys. Chem. C.119 (2015) 3171.
Adsorption of methanethiol on Au(111): Role of hydrogen bonds. P.G. Lustemberg , P.N. Abufager, M.L. Martiarena H.F. Busnengo. Chemical Physics Letters 610-611 (2014) 381.
Dynamics of H2 Eley-Rideal Abstraction from W(110): sensitivity to the representation of the molecule-surface potential. R. Petuya, P. Larrégaray, C. Crespos, H.F. Busnengo A. E. Martínez. J. Chem. Phys. 141 (2014) 024701.
Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces. Y. Wang, J. G. Solano Canchaya, W. Dong, M. Alcamí, H. F. Busnengo & F. Martín. J. Phys. Chem. A 118 (2014) 4138.
Electronic Friction Dominates Hydrogen Hot Atom Relaxation on Pd(100). M. Blanco-Rey, J.I. Juaristi, R. Díez Muiño, H.F. Busnengo, G.J. Kroes & M. Alducin. Phys. Rev. Lett. 112 (2014) 103203.
Towards bond selective chemistry from first principles: Methane on metal surfaces. X. J. Shen, A. Lozano, W. Dong, H.F. Busnengo, & X. H. Yan. Phys. Rev. Lett. 112 (2014) 046101.
Long Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. P.N. Abufager, G. Zampieri, K. Reuter, M.L. Martiarena & H.F. Busnengo. J. Phys. Chem. C.118 (2014) 290.
Environment-driven reactivity of H2 on PdRu surface alloys. M.Ramos, M. Minniti, C. Díaz, D. Farías, R. Miranda, F. Martín, A.E. Martínez & H.F. Busnengo. Phys. Chem. Chem. Phys. (Communication) 15 (2013) 14936.
7D Quantum Dynamicsof H2 scattering form Cu(111): the accuracy of the phonon sudden approximation. M.Bonfanti, M.F. Somers, C. Díaz, H.F. Busnengo & G.J. Kroes. Zeitschrift für Physikalische Chemie 227 (2013) 1397.
Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment. L. Sementa, M. Wijzenbroek, B. J. van Kolck, M. F. Somers, A. Al-Halabi, H. F. Busnengo, R. A. Olsen, G. J. Kroes, M. Rutkowski, C. Thewes, N. F. Kleimeier, & H. Zacharias. J. Chem. Phys. 138 (2013) 044708.
Dynamics of H2 interacting with substitutional bimetallic surface alloys. M. Ramos, M.N. Batista, A.E. Martínez & H.F. Busnengo. Dynamics of gas/surface interactions: Atomic-level understanding of scattering processes at surfaces, Springer Series in Surface Science (2013), chapter 6, page 131. Editors: R.Díez Muiño & H.F. Busnengo
Commensurate solid-solid phase transitions in selfassembeled monolayers of alkylthiolates lying on metal surfaces. Y. Wang, J. G. Solano-Canchaya, M. Alcamí, H. F. Busnengo & F. Martín. J. Am. Chem. Soc. 134 (2012) 13224
Lowering barriers in surface reactions through concerted reaction mechanisms. S. Sakong, Ch. Mosch, A. Lozano, H.F. Busnengo & Axel Gross. ChemPhysChem. 13 (2012) 3467
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, & G. J. Kroes. Phys. Chem. Chem. Phys. 14 (2012) 3234-3247.
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions. X. J. Shen, Y. Xiao, W. Dong, X.H. Yan & H.F. Busnengo. Computational and Theoretical Chemistry 990 (2012) 152-158.
H2 dissociation on individual Pd atoms deposited on Cu(111). M. Ramos, A. E. Martínez & H. F. Busnengo. Phys. Chem . Chem. Phys. 14 (2012) 303-310
Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu. N. Batista, H.F. Busnengo & A.E. Martínez. Phys. Chem. Chem. Phys. 13 (2011) 4614-4624.
Structure of the methylthiolate monolayer on Ag(111): The role of substrate vacancies. P.N. Abufager, L. Alvarez Soria, M.L. Martiarena, K. Reuter & H.F. Busnengo. Chem. Phys. Lett. 503 (2011) 71-74.
Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced surface reconstruction and chain-chain interactions. P.N. Abufager, J.G. Solano Canchaya, Y. Wang, M. Alcamí, F. Martín, L. Alvarez Soria, M.L. Martiarena, K. Reuter & H.F. Busnengo. Phys. Chem. Chem. Phys.13 (2011) 9353-9362.
Reactive Force-Fields for Surface cal Rens: A Case Study with Hydrogen Dissociation on Pd Surfaces. Y. Xiao, W. Dong & H.F. Busnengo. J. Chem. Phys. 132 (2010) 014704.
Molecular dynamics sof H2 dissociation on H-covered Pd(100). A. Lozano, A. Grob & H.F. Busnengo. Phys. Rev. B (Rapid Communication) 81 (2010) 121402(R).
Nonmonotonic dissociative adsorption of vibrationally excited H2 on metal surfaces. G. Laurent, C. Díaz, H.F. Busnengo & F. Martín. Phys. Rev. B (Rapid Communication) 81(2010) 161404(R).
Study of the interaction between short alkanethiols from ab initio calculations. J. G. Solano Canchaya, Y. Wang, M. Alcamí, F. Martín & H.F. Busnengo. Phys. Chem. Chem. Phys.12 (2010) 7555-7565.
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 & G.-J. Kroes. J. Phys. Chem. C. 114 (2010) 11192-11201.
Eley-Rideal reaction dynamics between O atoms on beta-cristobalite(100) surface: a new interpolated potential energy surface and classical trajectory study. C. Arasa, V. Morón, H.F. Busnengo & R. Sayós. Surf. Sci. 603 (2009) 2742.
Adsorption dynamics of H2 on Pd(100) from first principles. Lozano, A. Grob & H.F. Busnengo. Phys. Chem. Chem. Phys. 11 (2009) 5814.
Theoretical study of dissociative adsorption on strained pseudomorphic monolayers of Cu and Pd deposited onto Ru(0001)substrate. G. Laurent, F. Martín & H.F. Busnengo. Phys. Chem. Chem. Phys. 11 (2009) 7303.
Comparative dynamical study of the HD and H2 isotopomers interacting with Pd(111) and Cu(110) surfaces. C.A. Ramírez & H.F. Busnengo Surf. Sci. 603 (2009) 3171-3178.
Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111). C. Díaz, E. Pijper, R.A. Olsen, H.F. Busnengo, D.J. Auerbach & G.J. Kroes. Science 326 (2009) 832.
The reaction pathways for HSCH3 adsorption on Au(111): a Density Functional Theory study. P.G. Lustemerg, M.L. Martiarena,A.E. Martínez & H.F. Busnengo. Langmuir 24 (2008) 3274.
Classical dynamics study of atomic oxygen sticking on the B-Cristobalite(100) surface. C. Arasa, H.F. Busnengo, A. Salin & R. Sayós. Surf. Sci. 602 (2008) 975.
H2 chemisorption on W(100) and W(110) surfaces. H.F. Busnengo & A.E. Martínez. J. Phys. Chem. C 112 (2008) 5579.
Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces. J.I. Juaristi, M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. Phys. Rev. Lett. 100 (2008) 116102.
Probing exchange-correlation functionals in the dynamics of N2 dissociation on W surfaces. G.A. Bocan, R. Díez Muiño, M. Alducin, H.F. Busnengo & A. Salin. J. Chem. Phys.128 (2008) 154704.
H2 reactivity on strained pseudomorphic monolayers of Cu and Pd on Ru(0001). G. Laurent, H.F. Busnengo, P. Riviére & F. Martín. Phys. Rev. B 77 (2008) 193408.
Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). M. Alducin, H.F. Busnengo & R. Díez Muiño. J. Chem. Phys. 129 (2008) 224702.
DFT study of dissociative adsorption of Hydrogen Sulfide on Cu(111) and Au(111). P.N. Abufager, P.G. Lustemberg, C. Crespos & H.F. Busnengo. Langmuir 24 (2008) 14022.
Topical Review: Probing reaction dynamics at metal surfaces with H2 diffraction. D. Farías, H.F. Busnengo & F. Martín. J. Phys. C: Cond. Matt. 19 (2007) 1.
Dissociative adsorption of N2 on W(110): theoretical study of the dependence on the incidence angle. M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. Surf. Sci. 601 (2007) 3726.
Comparative study of H2 adsorption on W(100)-c(2x2)Cu and W(100): surface alloying effects. A.E. Martínez, W. Dong & H.F. Busnengo. App. Surf. Sci. 254 (2007) 82.
Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110). M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. Phys. Rev. Lett. 97 (2006) 056102.
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. Farías & F. Marínn. J. Chem. Phys. 125 (2006) 051101.
Low sticking probability in the nonactivated dissociation of N2 molecules on W(110). M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. J. Chem. Phys.125(2006) 144705.
A classical dynamics method for H2 diffraction from metal surfaces. D. Farías, C. Díaz, P. Riviére, H.F. Busnengo, P. Nieto, M. F. Somers, G. J. Kroes, A. Salin & F. Martín. J. Chem.Phys. 122 (2005) 154706.
Relaxation of hot atoms following H2 dissociation on a Pd(111) surface. N. Pineau, H.F. Busnengo, J.C. Rayez & A. Salin. J. Chem. Phys. 122 (2005) 214705.
Quantum and classical dynamics of H2 scattering from Pd(111) at off-normal incidence. C. Díaz, M.F. Somers, G.J. Kroes, H.F. Busnengo, A. Salin & F. Martín. Phys. Rev. B 72(2005) 035401.
Adsorption and scattering of H2 and D2 by NiAl(110). P. Riviére, H.F. Busnengo & F. Martín. J. Chem. Phys. 123 (2005) 074705.
Surface temperature effects in dynamic trapping mediated adsorption of light molecules on metal surfaces: H2 on Pd(111) & Pd(110). H.F. Busnengo, M. A. Di Césare, W. Dong & A. Salin. Phys. Rev. B 72(2005) 125411.
Theoretical analysis of the relation between H2 dissociation and reflection on Pd surfaces. C. Díaz, F. Martín, H.F. Busnengo & A. Salin. J. Chem. Phys. 120 (2004) 321.
Density functional theory study of H and H2 interacting with NiAl(110). P. Riviére, H.F. Busnengo & F. Martín. J. Chem. Phys. 121 (2004) 751.
Theoretical and experimental study of the scattering of H2 from Pd(111). C. Díaz, H.F. Busnengo, P. Riviére, F. Martín, A. Salin, P. Nieto & D. Farías. Physica Scripta T110 (2004) 394.
The dependence of dissociative chemisorption of H2 on Pd(111) on H2 rotation: a six-dimensional dynamics study. R.T. van Willigen, M.F. Somers, H.F. Busnengo & G.J. Kroes. Chem. Phys. Lett. 393 (2004) 166.
Reactive scattering of H2 from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new accurately fitted potential energy surface. M. F. Somers, R. A. Olsen, H. F. Busnengo, E. J. Baerends & G. J. Kroes. J. Chem. Phys. 121 (2004) 11379.
Trapping, molecular adsorption and precursors for nonactivated chemisorption. H.F. Busnengo, W. Dong & A. Salin. Phys. Rev. Lett. 93 (2004) 236103.
In-plane and out-of-plane diffraction of H2 from metal surfaces. D. Farías, C. Díaz, P. Riviére, H.F. Busnengo, P. Nieto, M. F. Somers, G. J. Kroes, A. Salin & F. Martín. Phys.Rev. Lett. 93 (2004) 246104.
Angular distribution of H2 molecules scattered from the Pd(111) surface. C. Díaz, H.F. Busnengo, F. Martín & A. Salin. J. Chem. Phys. 118 (2003) 2886.
Role of dynamic trapping in H2 dissociation and reflection on Pd surfaces. M. A. Di Césare, H.F. Busnengo, W. Dong & A. Salin. J. Chem. Phys. 118 (2003) 11226.
Scattering of atomic nitrogen on W(100). G. Volpilhac, H.F. Busnengo, W. Dong & A. Salin. Surf. Sci. 544 (2003) 329.
Diffusion of hydrogen atom on Pd(111) surface: Quantum Transtition State wave packet approach. I. Nikitin, W. Dong, H.F. Busnengo & A. Salin. Surf. Sci. 547 (2003) 149.
Rotational effects in dissociation of H2 on Pd(111): quantum and classical study. H.F. Busnengo, E. Pijper, G-J. Kroes & A. Salin. J. Chem. Phys. 119 (2003) 12553.
Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2+Pt(111) and H2+Cu(100). R.A. Olsen, H.F. Busnengo, A. Salin, M.F. Somers, G.J. Kroes & E.J. Baerends. J. Chem. Phys. 116 (2002) 3841.
Classical dynamics of dissociative adsorption for a non activated system: the role of zero point energy. H.F. Busnengo, C. Crespos, W. Dong, J. C. Rayez & A. Salin. J. Chem. Phys. 116 (2002) 9005.
Six-dimensional quantum and classical dynamics study of H2(v=0,J=0) scattering from Pd(111). H. F. Busnengo, E. Pijper, M. F. Somers, G. J. Kroes, A. Salin, R. A. Olsen, D. Lemoine & W. Dong. Chem. Phys. Lett. 356 (2002) 515.
Role of orientational forces in nonactivated molecular dissociation on a metal surface. H.F. Busnengo, C. Crespos, W. Dong, A. Salin & J.C. Rayez. Phys. Rev. B (Rapid Communication) 63 (2001) 041402.
Analysis of H2 dissociation dynamics on the Pd(111) surface. C. Crespos, H.F. Busnengo, W. Dong & A. Salin. J. Chem. Phys. 114 (2001) 10954.
Surface temperature dependence of rotational excitation of H2 scattered from Pd(111). H.F. Busnengo, W. Dong, P. Sautet & A. Salin. Phys. Rev. Lett. 87 (2001) 127601.
Six-dimensional quantum dynamics of scattering of (v=0,J=0) H2 from Pt(111): comparison to experiment and to classical dynamics results. E. Pijper, M.F. Somers, G.J. Kroes, R.A. Olsen, E.J. Baerends, H.F. Busnengo, A. Salin & D. Lemoine. Chem. Phys. Lett. 347 (2001) 277.
Representation of the 6D potential energy surface for a diatomic molecule near a solid surface. H.F. Busnengo, A. Salin & W. Dong J. Chem. Phys. 112 (2000) 7641.
Six-dimensional classical dynamics of H2 dissociative adsorption on Pd(111). H.F. Busnengo, W. Dong & A. Salin Chem. Phys. Lett. 320 (2000) 328.
