Articles 2007-1998


2007


Manuel Corral Valero, Pascal Raybaud and Philippe Sautet

“Nucleation of Pdn (n=1–5) clusters and wetting of Pd particles on γ-Al2O3 surfaces: a density functional theory study“

Physical Review B 75,  Art. No. 045427 (2007)


Cédric Trolliet, Guillaume Poulet, Alain Tuel, James D. Wuest and Philippe Sautet

“A Theoretical Study of Cohesion, Structural Deformation, Inclusion, and Dynamics in Porous Hydrogen-Bonded Molecular Networks”

Journal of the American Chemical Society, 129, 3621-3626 (2007)


Céline Chizallet, Guylène Costentin, Michel Che, Françoise Delbecq, Philippe Sautet

“Infra-red characterization of hydroxyl groups on MgO: a combined periodic and cluster computational study”

Journal of the American Chemical Society, 129, 6442-5452 (2007)


Mathieu Digne, Pascal Raybaud, Philippe Sautet , Denis Guillaume, Hervé Toulhoat

“Quantum chemical and vibrational investigation of sodium exchanged gamma-alumina surfaces”

Phys. Chem. Chem. Phys, 9, 2577-2582 (2007)


Manuel Corral Valero, Pascal Raybaud and Philippe Sautet

Interplay between molecular adsorption and metal-support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/γ-Al2O3

J. Catal. 247, 339-355 (2007)


Alain Salameh, Jérôme Joubert, Anne Baudouin, Wayne Lukens, Françoise Delbecq, Philippe Sautet, Jean Marie Basset and Christophe Copéret

“CH3ReO3 on γ-Al2O3 : Understanding Its Structure, Initiation, and Reactivity in Olefin Metathesis”

Angew. Chem. Int. Ed. 46, 3870-3873 (2007)


Jérôme Joubert, Françoise Delbecq, Chloé Thieuleux, Mostafa Taoufik, Frédéric Blanc, Christophe Copéret, Jean Thivolle-Cazat, Jean-Marie Basset and Philippe Sautet

“Synthesis, Characterization, and Catalytic Properties of γ-Al2O3-Supported Zirconium Hydrides through a Combined Use of Surface Organometallic Chemistry and Periodic Calculations”

Organometallics 26, 3329-3335 (2007)


Rafael Anez and Philippe Sautet

“Structural Transformation of (110) Ultrathin Films of Tetragonal Zirconia Induced by Polarity”

J. Phys. Chem. C, 111, 8314-8320 (2007)


S. González, D. Loffreda, P. Sautet and F. Illas,

“Theoretical study of NO dissociation on stepped Rh(221) and RhCu(221) surfaces”

J. Phys. Chem. C 111, 11376-11383 (2007)


Jérome Joubert, Françoise Delbecq and Philippe Sautet

“Alkane metathesis by a tungsten carbyne complex grafted on gamma alumina:

Is there a direct chemical role of the support ? ”

J. Catal. 251 (2007) 507-513


Céline Chizallet, Guylène Costentin, Hélène Lauron-Pernot, Michel Che, Christian Bonhomme, Jocelyne Maquet, Françoise Delbecq and Philippe Sautet

“Study of the Structure of OH Groups on MgO by 1D and 2D 1H MAS NMR Combined with DFT Cluster Calculations”

J. Phys. Chem. C 111, 18279-18287 (2007)


2006


D. Loffreda, F. Delbecq, F. Vigné and P. Sautet

“Chemo-Regioselectivity in Heterogeneous Catalysis : Competitive routes for C=O and C=C hydrogenations from a theoretical approach”

J. Am. Chem. Soc. 128, 1316-1323 (2006).


M.C. Valero, P. Raybaud, P. Sautet

“Influence of the hydroxylation of gamma-Al2O3 surfaces on the stability and diffusion of single Pd atoms : A DFT Study”

J. Phys. Chem. B 110, 1759 (2006)


C. Morin, D. Simon, P. Sautet

“Intermediates in the hydrogenation of benzene to cyclohexene on Pt(111) and Pd(111) : a comparison from DFT calculations”

Surf. Sci. 600, 1339 (2006)


J. Joubert, P. Fleurat-Lessard, F. Delbecq, P. Sautet

“Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations”

J. Phys. Chem. B 110, 7392 (2006)


Popa C, Flipse CFJ, Jansen APJ, R.A. van Santen, P. Sautet

“NO structures adsorbed on Rh(111): Theoretical approach to high-coverage STM images”

Phys. Rev. B 73, Art. No. 245408 (2006)


J. Joubert, F. Delbecq, P. Sautet, E. Le roux, M. Taoufik, C. Thieuleux, F. Blanc, C. Coperet, C. Thivole-Cazat, Basset J.M.,

“Molecular understanding of alumina supported single-site catalysts by a combination of experiment and theory”

J. Am. Chem. Soc. 128 9157 (2006).


Céline Chizallet, Guylène Costentin, Michel Che, Françoise Delbecq, and

Philippe Sautet,

“Revisiting Acido-basicity of the MgO Surface by Periodic Density Functional Theory Calculations: Role of Surface Topology and Ion Coordination on Water Dissociation”

J. Phys. Chem. B 110, 15878-15886 (2006)


Mathieu Digne, Pascal Raybaud,  Philippe Sautet, Bernadette Rebours and Hervé Toulhoat,

Comment on “Examination of Spinel and Nonspinel Structural Models for γ-Al2O3 by DFT and Rietveld Refinement Simulations”

J. Phys. Chem. B 2006, 110, 20719-20720  (2006)


Joubert J, Salameh A, Krakoviack V, F. Delbecq, P. Sautet, C. Coperet, J.M. Basset

“Heterolytic splitting of H2 and CH4 on gamma-alumina as a structural probe for defect sites”

J. Phys. Chem. B 110, 23944-23950 (2006)


Chizallet C, Costentin G, Lauron-Pernot H, , Krafft, J. M., Bazin, P., Saussey, J., Delbecq, F., Sautet, P., Che M.

“Role of hydroxyl groups in the basic reactivity of MgO: a theoretical and experimental study”

OIL & GAS SCIENCE AND TECHNOLOGY 61 479-488 (2006)


Valero MC, Digne M, Sautet P, Raybaud P.

“DFT study of the interaction of a single palladium atom with gamma-alumina surfaces: the role of hydroxylation”

OIL & GAS SCIENCE AND TECHNOLOGY 61 535-545 (2006)


Jan Haubrich, David Loffreda, Françoise Delbecq, Yvette Jugnet, Philippe Sautet,

Aleksander Krupski, Conrad Becker, Klaus Wandelt

“Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study”

Chemical Physics Letters 433, 188–192 (2006)


2005


D. Loffreda, F. Delbecq, and P. Sautet

“Adsorption thermodynamics of acrolein on Pt(111) in realistic temperature and pressure from first-principles calculations”

Chem. Phys. Letters 405, 434-439 (2005).


A. del Vitto, G. Pacchioni, F. Delbecq and P. Sautet

“Au atoms and dimers on the MgO(100) surface: a DFT study of nucleation at defects”. J. Phys. Chem. B 109, 8040-8048 (2005).


D. Loffreda, P. Sautet

"A First-Principles Study of CO Adsorption and Vibration on Au surfaces", Journal of Physical Chemistry B, 109, 9596-9603 (2005).


E. Ozensoy, C. Hess, D. Loffreda, P. Sautet, D. W. Goodman

"Formation of a High Coverage (3x3) NO phase on Pd(111) at Elevated Pressures: Interplay between Kinetic and Thermodynamic Accessibility"

Journal of Physical Chemistry B, vol. 109 5414-5417 (2005).


A. Valcárcel, A. Clotet, J. M. Ricart, F. Delbecq, P. Sautet

“Selectivity control for the catalytic 1,3- butadiene hydrogenation on Pt(111) and Pd(111) surfaces : radical versus closed-shell intermediates.”

J. Phys. Chem. B 109, 14175-14182 (2005).


D. Loffreda, F. Delbecq, F. Vigné and P. Sautet

“Catalytic hydrogenation of unsaturated aldehydes on Pt(111): understanding the selectivity from first-principle calculations.”

Angew. Chem. Int. Ed. 44, 5279-5282 (2005).


D. Loffreda, L. Piccolo and P. Sautet,

"Surface Restructuring Under Gas Pressure From First Principles: A Mechanism

for the CO-Induced Removal of the Au(110)-(1x2) Reconstruction"

Physical Review B, vol. 71, 114414 (2005).


Poulet G, Tuel A, Sautet P

“A combined experimental and theoretical evaluation of the structure of hydrated microporous aluminophosphate AlPO4-18”

J. Phys. Chem. B 109, 22939-22946 (2005)


2004


Ana Valcárcel, Anna Clotet, Josep M. Ricart, Françoise Delbecq, Philippe Sautet

“Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(111) and Pd(111) surfaces”

Surface Science 549, 121-133 (2004)


J.-S. Filhol, D. Simon, P. Sautet

“Understanding the high activity of a nanostructured catalyst obtained by a deposit of Pd on Ni : first principle calculations”

J. Am. Chem. Soc. 126, 3228-3233 (2004)


Alexandra Milenkovic, David Loffreda, Emmanuelle Schulz, Henry Chermette, Marc Lemaire and Philippe Sautet

“Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study”.

Phys. Chem. Chem. Phys. 6, 1169 – 1180 (2004)


N.H. de Leeuw, C.J. Nelson, C.R.A. Catlow, P. Sautet and W. Dong

“Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces”

Phys. Rev. B 69, 045419 (2004)


C. Morin, D. Simon, P. Sautet

“Chemisorption of benzene on Pt(111), Pd(111) and Rh(111) metal surfaces :  a structural and vibrational comparison from first principles”

J. Phys. Chem B 108, 5653-5665 (2004)


C.G.M. Hermse, A.P. van Bavel, A.P.J. Jansen, L.A.MM Barbosa, P. Sautet, R.A. van Santen

“Formation of chiral domains for tartaric acid on Cu(110) : a combined DFT and dynamic Monte-carlo study”

J. Phys. Chem. B, 108, 11035 (2004)


Loffreda D, Jugnet Y, Delbecq F, Bertolini JC, Sautet P

“Coverage dependent adsorption of acrolein on pt(111) from a combination of first principle theory and HREELS study”

J. Phys. Chem. B, 108, 9085-9093  (2004)


M. Digne, P. Sautet, P. Raybaud, P. Euzen and H. Toulhoat

“Use of DFT to achieve a rational understanding of acid–basic properties of -alumina surfaces” 

Journal of Catalysis, 226, 54-68 (2004)


L. Piccolo, D. Loffreda, F.J. Cadete Santos Aires, C. Deranlot, Y. Jugnet, P. Sautet, J.C. Bertolini

The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS and DFT calculations

Surf. Sci , 566-569, 995-1000 (2004)


C. Morin, D. Simon, P. Sautet

Trends in the chemisorption of aromatic molecules on a Pt(111) surface : benzene, naphtalene, and anthracene from first principles calculations

J. Phys. Chem. B 108, 12084-12091 (2004)


2003


D. Loffreda, D. Simon and P. Sautet

Structure Sensitivity for NO Dissociation on Palladium and Rhodium Surfaces

J. Catal. 213, 211-225 (2003)


J.S. Filhol, D. Simon, P. Sautet

Ethylene adsorption and co-adsorption with H on Pd(110) from first principles

J. Phys. Chem. B 107, 1604-1615 (2003)


L.A.M.M. Barbosa and P. Sautet

Pyroglutamic acid as a chiral auxiliary in the diastereoselective hydrogenation of disubstituted aromatic rings on Rh(111) : a periodic density functional theory approach

Journal of Catalysis, 217, 23 (2003)


A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi, D.A. King

Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111}

Chem. Phys. Lett., 367, 344-350 (2003)


A. Gil, A. Clotet, J.M. Ricart, G. Kresse, M. Garcia-Hernandez, Notker Rösch and Philippe Sautet

Site preference of CO chemisorbed on Pt(111) from density functional calculations

Surface Science, 530, 7187 (2003)


R. Hirschl, F. Delbecq, P. Sautet and J. Hafner

Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles

Journal of Catalysis, 217, 354-366 2003


C. Morin, D. Simon and P. Sautet

Density-Functional Study of the adsorption and vibration Spectra of Benzene Molecules on Pt(111)

J. Phys. Chem. B, 107, 2995 (2003)


M.-L. Bocquet, P. Sautet, J. Cerda, C.I. Carlisle, M.J. Webb, and D.A. King

Specific Ethene surface activation on silver oxide covered Ag(111) from the interplay of STM experiment and theory

J. Am. Chem. Soc. 125, 3119-3125 (2003)


M.-L. Bocquet, A. Michaelides, D. Loffreda, P. Sautet, A. Alavi, D. King

New insights into ethene epoxidation on two oxidized Ag(111) surfaces

J. Am. Chem. Soc. 125, 5620-5621 (2003)


M.-L. Bocquet, A. Michaelides, P. Sautet, D. King

Initial stages in the oxidation and reduction of the 4 x 4 surface oxide phase on Ag{111}: A combined density-functional theory and STM simulation

Phys. Rev. B 68, 075413 (2003)


Guillaume Poulet, Philippe Sautet, and Emilio Artacho

Comparison between plane-wave and linear-scaling localized basis sets for structural calculations of microporous molecular sieves

Phys. Rev. B 68, 075118 (2003)


G. Kresse, A. Gil, and P. Sautet

Single-electron energies for the description of CO on Pt(111)

Phys. Rev. B 68, 073401 (2003)


F. Delbecq, V. Guiral, P. Sautet

Contribution of DFT calculations to the understanding of an asymmetric reaction, the hydrogen transfer reduction of Ketones by a Rhodium(I) complex

Eur. J. Org. Chem. 2003, 2092-2097


F. Delbecq, P. Sautet

Influence of Sn additives on the selectivity of hydrogenation of α−β υnsaturated aldehydes with Pt catalysts. A density functional study of molecular adsorption

J. Catal. 220, 115 (2003)


C. Morin, A. Eichler, R. Hirschl, P. Sautet, J. Hafner

DFT study of adsorption and dissociation of thiophene molecules on Ni(110)

Surface Science, 540, 474-490 (2003)


M.-L. Bocquet, P. Sautet

"Thermal excitation of CO-Pt on the (2x1) Pt {110}  surface: a theoretical simulation of a variable-temperature STM contrast"

Chem. Phys. Lett. , 382, 41-47 (2003)


2002


L.A.M.M. Barbosa, D. Loffreda, P. Sautet

Chemisorption of trichloroethene on the PdCu Alloy (110) surface : a periodical density functionnal study

Langmuir 18, 2625-2635 (2002)


Y. Jugnet, J.C. Bertolini, L.A.M.M. Barbosa and P. Sautet

Vibrational identification of the surface reaction intermediates for the dehalogenation of trichloroethene on PdCu (100) alloy

Surf.Sci., 505, 153-162 (2002)


L.A.M.M. Barbosa and P. Sautet

Trichloroethene dechlorination reactions on the PdCu(110) alloy surface : a periodical density functional theory study of the mechanism

J. Catal., 207,  127-138 (2002)


A. Deluzet, H. Duclusaud, P. Sautet and S.A. Borshch

Electronic Structure of Diamagnetic and Paramagnetic Hexanuclear Chalcohalide Clusters of Rhenium

Inorg. Chem., 41, 2537-2542 (2002)


M. Digne, P. Sautet, P. Raybaud, H. Toulhoat, E. Artacho

Structure and stability of aluminum hydroxides: A theoretical study.

J. Phys. Chem., 106, 5155-5162 (2002)


Guillaume Poulet, Philippe Sautet, Alain Tuel

Structure of Hydrated Microporous Aluminophosphates:  Static and MolecularDynamics Approaches of AlPO4-34 from first Principles Calculations

J. Phys. Chem., 106, 8599-8608 (2002)


F. Delbecq, P. Sautet

A density functional study  of adsorption structures of unsaturated aldehaydes on Pt(111) : a key factor for hydrogenation selectivity.

J. Catal., 211, 398-406 (2002)


M. K. Rose, T. Mitsui, J. Dunphy, A. Borg, D. F. Ogletree, M. Salmeron and P. Sautet,

Ordered structures of CO on Pd(111) studied by STM

Surface Science, 512, 48-60 (2002)


M. Digne, P. Sautet, P. Raybaud, P. Euzen and H. Toulhoat

Hydroxyl groups on γ-Alumina Surface : a DFT Study

J. Catal., Priority Communication, 211, 1-5 (2002)


J.-S. Filhol,  M.C. Saint-Lager, M. De Santis, D. Simon, R. Baudoing-Savois, J.C. Bertolini and P. Sautet

Highly Strained Structure of a Four-Layer Deposit of Pd on Ni(110) : A coupled Theoretical and Experimental Study

Phys. Rev. Lett., 89, 146106 (2002)


Robin Hirschl, Françoise Delbecq, Philippe Sautet, J. Hafner

Pt80Fe20 surface from first principles: Electronic structure and adsorption of CO and atomic H

Phys. Rev. B, 66, 155438 (2002)


2001


J.-S. Filhol, D. Simon, P. Sautet

Stress induced nanostructure in a Pd monolayer on Ni(110) : a first-principles theoretical study

Surf. Sci. 472, L139-L144 (2001)


A.J. Renouprez, J.F. Trillat, G. Bergeret, P. Delichère, J.L. Rousset, J. Massardier, D. Loffreda, D. Simon, F. Delbecq, and P. Sautet

Pd-Mn  Silica  Supported  Catalysts : 2. Description of the Catalytic Sites and Surface

Properties for the CO and NO Chemisorption

J. Catal. 198, 243-255 (2001)


D. Loffreda, F Delbecq, D. Simon, P. Sautet

Alloying effects on N-O stretching frequency: A DFT study of the adsorption of NO on Pd3Mn(100) and (111) surfaces

J. Phys. Chem B, 105, 3027-3033 (2001)


M. Bernard, F. Delbecq, F. Fache, P. Sautet and M. Lemaire

Dithiourea ligands in Rhodium-Catalyzed Hydride-Transfer Reduction of Ketones – a Theoretical and experimental approach

Eur. J. Org. Chem. 2001, 1589-1596


V. Guiral, F. Delbecq and P. Sautet

Origin of the enantioselectivity in the hydrogen Transfer reduction of carbonyls by a rhodium(I) complex : a theoretical study

Organomet. 20, 2207-2214 (2001)


L. A. M. M. Barbosa and P. Sautet

Stability of Chiral Domains produced by adsorption of Tartaric acid isomers on the Cu(110) surface : a periodic density functional study

J. Amer. Chem. Soc. 123, 6639-6648 (2001)


M.E. Grillo and P. Sautet

On the nature of RuS2 HDS active sites : insight from ab initio theory

J. Mol. Catal. A : Chemical 174, 239-244 (2001)


D. Loffreda, F. Delbecq, D. Simon, P. Sautet

Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces : A quantum chemical comparison of reaction paths

J. Chem. Phys., 115, 8101-8111 (2001)


J.-S. Filhol, D. Simon, P. Sautet

Surface phase stability for Pd deposits on Ni(110): A first-principles theoretical study

Phys. Rev. B,  64, 085412 (2001)


H.F. Busnengo, W. Dong, P. Sautet, A. Salin

Surface temperature dependence of rotational excitation of H2 scattered from Pd(111)

Phys. Rev. Lett. 87, 127601  (2001)


2000


V. Ledentu , W. Dong, P. Sautet

Heterogeneous catalysis through subsurface sites

JACS 122, 1796-1801 (2000)


V. Guiral, F. Delbecq, P. Sautet

A theoretical study of the mechanism of the carbonyls reduction by a rhodium(I) hydride complex. 1. The two-step Mechanism

Organometallics,19, 1589 - 1598 (2000)


P. Sautet, M.K. Rose, J.C. Dunphy, S. Behler, and M. Salmeron

Adsorption and energetics of isolated CO molecules on Pd(111)

Surface Science, 453, 25-31 (2000)


P. Sautet

Theoretical chemistry as a tool for interpreting catalysts selectivities

Topics in Catalysis, 13, 213-219 (2000)


C.I. Carlisle, D.A. King, M.-L. Bocquet, J. Cerda, P. Sautet

Imaging the surface and the interface atoms of an oxide film on Ag(111) by scanning tunneling microscopy : experiment and theory

Physical Review Letters, 84, 3899 – 3902 (2000)


M.E. Grillo , P. Sautet

Density Functional Study of the Structural  and Electronic Properties of RuS2(111): II. Hydrogenated Surfaces

Surf. Sci. 457, 285-293 (2000)


M. Bernard, F. Delbecq, P. Sautet, F. Fache, M. Lemaire

Catalytic Asymmetric Hydrogen transfer Reduction of Ketones with Rhodium and chiral Diamine Ligands : approach of the Active Species Structure by DFT Calculations

Organometallics 19, 5715-5722 (2000)


1999


M.O. Pedersen, M.-L. Bocquet, P. Sautet, E. Laegsgaard, I. Stensgaard, F. Besenbacher

CO on Pt(111): binding site assignment from the interplay between measured and calculated images

Chem. Phys. Lett. 299, 403 - 409 (1999)


F. Delbecq, P. Sautet

Density Functional periodic study of CO adsorption on the Pd3Mn(100) alloy surface: comparison with Pd(100)

Phys. Rev. B 59, 5142-5153 (1999)


D. Loffreda, D. Simon, P. Sautet

Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a Density-Functional Theory approach of CO on Pd(111)

Surf. Sci. 425, 68-80 (1999)


F. Delbecq, P. Sautet

Interplay between magnetism and chemisorption: a theoretical study of CO and NO adsorption on a Pd3Mn alloy surface

Chem. Phys. Lett. 302, 91-97 (1999)


M.-L. Bocquet, J. Cerda and P. Sautet

Transformation of molecular oxygen on a platinum surface: a theoretical calculation of STM images

Physical Review B, 59, 15437-15445 (1999)


S. Corbel, J. Cerda, P. Sautet

Ab initio calculations of scanning tunneling microsocpy images within a scattering formalism

Physical Review B, 60, 1989-1999 (1999)


A. Milenkovic, E. Schulz, V. Meille, D. Loffreda, M. Forissier, M. Vrinat, P. Sautet and M. Lemaire

Selective Elimination of Alkyldibenzothiophene from Gas Oil by Formation of insoluble Charge-Transfer complexes

Energy & Fuels 13, 881 - 887 (1999)


M.E. Grillo , V. Smelyanski, P. Sautet,  and J. Hafner

Density Functional Study of the Structural  and Electronic Properties of RuS2(111): I. Bare Surfaces

Surf. Sci. 439, 163-172 (1999)


F. Delbecq, P. Sautet

NO adsorption on a magnetic alloy surface: a DF periodic study of Pd3Mn(100) compared with Pd(100)

Surf. Sci. 442, 338-348 (1999)


1998


J.F. Paul, P. Sautet "Chemisorption and transformation of CHx fragments (x=0-3) on a Pd(111) surface: a periodic density functional study"

J. Phys. Chem. B 102, 1578-1585 (1998)


M. Bernard, V. Guiral, F. Delbecq, F. Fache, P. Sautet, M. Lemaire "Structure of the diamine-Rh(I) precursor in the asymmetric hydride transfer reduction of ketones: a theoretical and experimental approach"

J. Am. Chem. Soc. 120, 1441-1446 (1998)


J. Cerda, M.A. Van Hove, P. Sautet and M. Salmeron "The role of surface relaxations in determining the STM images of sulfur adatoms and clusters on Re(0001): theory vs. experiment"

Surf. Sci. 409, 145-159 (1998)


D. Loffreda, D. Simon, P. Sautet "Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: a density-functional periodic study"

J. Chem. Phys., 108, 6447-6457 (1998)


V. Ledentu, W. Dong, P. Sautet, G. Kresse, J. Hafner "H-induced reconstructions of Pd(110)"

Phys. Rev. B, 57, 12482-12491 (1998)


D.E. Bürgler, P. Hermann, S. Corbel, C.M. Schmidt, D.M. Schaller, P. Sautet, A. Baratoff, H.-J. Güntherodt "Imaging Ga tetramers on Ag(001) by scanning tunneling microscopy: theory and experiment "

Phys. Rev. B, 57, 10035-10043 (1998)


F. Touchard, M. Bernard, F. Fache, F. Delbecq, V. Guiral, P. Sautet, M. Lemaire "Optically active nitrogen ligands in asymmetric catalysis. Mechanistic study and effect of the nitrogen substitution in the enantioselective transfer hydrogenation of acetophenone"

J. Organomet. Chem. 567, 133-136 (1998)


J.C. Dunphy, M. Rose, S. Behler, D.F. Ogletree, M. Salmeron, P. Sautet

"Acetylene structure and dynamics on Pd(111) "

Phys. Rev. B, 57, R12705-12708 (1998)


V. Ledentu, W. Dong, P. Sautet

"Ab initio study of the dissociative adsorption of H2 on the Pd(110) surface"

Surf. Sci. 412-413, 518-526 (1998).


D. Loffreda, D. Simon, P. Sautet

"Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd(111) and Rh(111) surfaces"

Chem. Phys. Lett. 291, 15 (1998)


M.-L. Bocquet, P. Sautet

"Molecular transparence and contrast with the STM: a theoretical comparison of carbon monoxide and ethylene"

Surf. Sci. 415, 148-155 (1998).


W.Dong, V.Ledentu, Ph.Sautet, A. Eichler and J. Hafner

"Hydrogen adsorption on palladium: a comparative study of different surfaces"

Surf. Sci. 411, 123-136 (1998).