2007

Future will tell :-)

Back to the top page

2006

[26] D. LOFFREDA,

"Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations",

Angewandte Chemie International Edition, vol. 45 (2006) p. 6537-6540.

http://dx.doi.org/10.1002/anie.200602105

[25] D. LOFFREDA, F. DELBECQ, F. VIGNE AND P. SAUTET,

"Chemo-regioselectivity in Heterogeneous Catalysis: Competitive Routes for C=O and C=C Hydrogenations from a Theoretical Approach",

Journal of the American Chemical Society, vol. 128 (2006) p. 1316-1323.

http://dx.doi.org/10.1021/ja056689v

[24] D. LOFFREDA,

"Theoretical Insight of Adsorption Thermodynamics of Multifunctional Molecules on Metal Surfaces",

Surface Science, vol. 600 (2006) p. 2103-2112.

http://dx.doi.org/10.1016/j.susc.2006.02.045

[23] C. DUPONT, Y. JUGNET, D. LOFFREDA,

"Theoretical Evidence of PtSn Alloy Efficiency for CO Oxidation",

Journal of the American Chemical Society, vol. 128 (2006) p. 9129-9136.

http://dx.doi.org/10.1021/ja061303h

Back to the top page

2005

[22] D. LOFFREDA, F. DELBECQ, F. VIGNE AND P. SAUTET,

"Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First–Principles Calculations",

Angewandte Chemie International Edition, vol. 44 (2005) p. 5279-5282.

http://dx.doi.org/10.1002/anie.200500913

[21] M.-L. BOCQUET AND D. LOFFREDA,

"Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide",

Journal of the American Chemical Society, vol. 127 (2005) p. 17207-17215.

http://dx.doi.org/10.1021/ja051397f

[20] D. LOFFREDA AND P. SAUTET,

"First-Principles Study of CO Adsorption and Vibration on Au surfaces",

Journal of Physical Chemistry B, vol. 109 (2005) p. 9596-9603.

http://dx.doi.org/10.1021/jp050473y

[19] D. LOFFREDA, F. DELBECQ AND P. SAUTET,

"Adsorption Thermodynamics of Acrolein on Pt (111) in Realistic Temperature and Pressure from First–Principle Calculations",

Chemical Physics Letters, vol. 405 (2005) p. 434-439.

http://dx.doi.org/10.1016/j.cplett.2005.02.058

[18] E. OZENSOY, C. HESS, D. LOFFREDA, P. SAUTET AND D. W. GOODMAN,

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

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

http://dx.doi.org/10.1021/jp044264+

[17] 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)-(1´2) Reconstruction",

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

http://dx.doi.org/10.1103/PhysRevB.71.113414

Back to the top page

2004

[16] D. LOFFREDA, Y. JUGNET, F. DELBECQ, J.-C. BERTOLINI, P. SAUTET,

"Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS study",

Journal of Physical Chemistry B, vol. 108 (2004) p. 9085-9093.

http://dx.doi.org/10.1021/jp037639k

[15] L. PICCOLO, D. LOFFREDA, F. J. CADETE SANTOS AIRES, C. DERANLOT, Y. JUGNET, P. SAUTET AND J.-C. BERTOLINI,

"The Adsorption of CO on Au(111) at Elevated Pressures Studied by STM, RAIRS and DFT Calculations",

Surface Science, vol. 566-568 (2004) p. 995-1000.

http://dx.doi.org/10.1016/j.susc.2004.06.042

[14] A. MILENKOVIC, D. LOFFREDA, E. SCHULZ, H. CHERMETTE, M. LEMAIRE AND P. SAUTET,

"Charge Transfer Complexes between Tetranitrofluorenone and Polyaromatic Compounds from Gasoil: a Combined DFT and Experimental Study",

Physical Chemistry Chemical Physics, vol. 6 (2004) p. 1169-1180.

http://dx.doi.org/10.1039/b313706f

Back to the top page

2003

[13] D. LOFFREDA, D. SIMON, P. SAUTET,

"Structure Sensitivity for NO Dissociation on Palladium and Rhodium Surfaces",

Journal of Catalysis, vol. 213 (2003) p. 211-225.

http://dx.doi.org/10.1016/S0021-9517(02)00030-1

[12] D. LOFFREDA, A. DAL CORSO, S. BARONI, L. SAVIO, L. VATTUONE, M. ROCCA,

"Oxygen Vibrations in O-Ag(001)",

Surface Science, vol. 530 (2003) p. 26-36.

http://dx.doi.org/10.1016/S0039-6028(03)00382-0

[11] M.-L. BOCQUET, A. MICHAELIDES, D. LOFFREDA, P. SAUTET, A. ALAVI, D. A. KING,

"New Insights into Ethene Epoxidation on two Oxidized Ag(111) Surfaces",

Journal of the American Chemical Society, Communications, vol. 125 (2003) p. 5620-5621.

http://dx.doi.org/10.1021/ja0297741

Back to the top page

2002

[10] L. A. M. M. BARBOSA, D. LOFFREDA, P. SAUTET,

"Chemisorption of Trichloroethene on the PdCu Alloy (110) Surface: a Periodical Density Functional Study",

Langmuir, vol. 18 (2002) p. 2625-2635.

http://dx.doi.org/10.1021/la011113e

[9] G. CIPRIANI, D. LOFFREDA, A. DAL CORSO, S. DE GIRONCOLI, S. BARONI,

"Adsorption of Atomic Oxygen on Ag (001): a Study Based on Density Functional Theory",

Surface Science, vol. 501 (2002) p. 182-190.

http://dx.doi.org/10.1016/S0039-6028(01)01959-8

Back to the top page

2001

[8] 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",

Journal of Physical Chemistry B, vol. 105 (2001) p. 3027-3033.

http://dx.doi.org/10.1021/jp003274h

[7] A.J. RENOUPREZ, J.F. TRILLAT, G. BERGERET, P DELICHERE, J.L. ROUSSET, J. MASSARDIER AND D. LOFFREDA, D. SIMON, F. DELBECQ, P. SAUTET,

"Pd-Mn Silica Supported Catalysts 2. Description of the Catalytic Sites and Surface Properties for the CO and NO Chemisorption",

Journal of Catalysis, vol. 198 (2001) p. 243-255.

http://dx.doi.org/10.1006/jcat.2000.3129

[6] D. LOFFREDA, D. SIMON, F. DELBECQ AND P. SAUTET,

"Breaking the NO Bond on Rh, Pd and Pd₃Mn Alloy (100) Surfaces: a Quantum Chemical Comparison of Reaction Paths",

Journal of Chemical Physics, vol. 115 (2001) p. 8101-8111.

http://dx.doi.org/10.1063/1.1379578

Back to the top page

2000

[5] A. MILENKOVIC, M. MACAUD, E. SCHULZ, T. KOLTAI, D. LOFFREDA, M. VRINAT, M. LEMAIRE,

“How Could Organic Synthesis Help the Understanding of the Problems of Deep Hydrodesulfurization of Gasoils?”,

Comptes Rendus de l’Academie des Sciences Serie II fascicule C Chimie, vol. 3 (2000) p. 459-463.

http://dx.doi.org/10.1016/S1387-1609(00)00128-6

Back to the top page

1999

[4] 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)",

Surface Science, vol. 425 (1999) p. 68-80.

http://dx.doi.org/10.1016/S0039-6028(99)00186-7

[3] A. MILENKOVIC, E. SHULZ, V. MEILLE, D. LOFFREDA, M. FORISSIER, M. VRINAT, P. SAUTET, M. LEMAIRE,

"Selective Elimination of Alkyldibenzothiophenes from Gas Oil by Formation of Insoluble Charge-Transfer Complexes",

Energy & Fuels, vol.13 (1999) p. 881-887.

http://dx.doi.org/10.1021/ef980262a

Back to the top page

1998

[2] 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",

Journal of Chemical Physics, vol. 108 (1998) p. 6447-6457.

http://dx.doi.org/10.1063/1.476051

[1] D. LOFFREDA, D. SIMON, P. SAUTET,

"Vibrational Frequency and Chemisorption Site: a DFT-Periodic Study of NO on Pd (111) and Rh (111) Surfaces",

Chemical Physics Letters, vol. 291 (1998) p. 15-23.

http://dx.doi.org/10.1016/S0009-2614(98)00569-7

Back to the top page