Philippe Sautet

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Comprar Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers | Rutger A. van Santen | 9783527320325 | Wiley

Rutger A. van Santen, Philippe Sautet, 2009 .

Working Groups Reports

Richard H. Friend, Ray H. Baughman, Fred Wudl, 1990 .

Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

Cesare Pianese, Pierpaolo Polverino, Wolfgang G. Bessler, 2016 .

Towards fast and reliable potential energy surfaces for metallic Pt clusters by hierarchical delta neural networks.

Geng Sun, Philippe Sautet, P. Sautet, 2019, Journal of chemical theory and computation.

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

Andreas W. Götz, Philippe Sautet, Paul Fleurat-Lessard, 2017, J. Comput. Chem..

QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface

Philippe Sautet, Paul Fleurat-Lessard, Torsten Kerber, 2013, J. Comput. Chem..

Preparing Your Manuscript for Submission to ACS Catalysis

Huimin Zhao, Christopher W. Jones, David J. Smith, 2014 .

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

Georg Kresse, Philippe Sautet, G. Kresse, 2003 .

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

Philippe Sautet, David Loffreda, P. Sautet, 2005, Angewandte Chemie.

Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis.

Philippe Sautet, David Loffreda, F. Calle‐Vallejo, 2014, The journal of physical chemistry letters.

Force Field for Water over Pt(111): Development, Assessment, and Comparison.

Marcella Iannuzzi, Philippe Sautet, Paul Fleurat-Lessard, 2018, Journal of chemical theory and computation.

The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template.

Philippe Sautet, Xavier Rozanska, P. Sautet, 2012, Physical chemistry chemical physics : PCCP.

Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study

Philippe Sautet, David Loffreda, P. Sautet, 1998 .

Developing a Descriptor-Based Approach for CO and NO Adsorption Strength to Transition Metal Sites in Zeolites

Philipp Müller, Philippe Sautet, I. Hermans, 2017 .

Heterogeneous Transformation of Glycerol to Lactic Acid

Catherine Pinel, Philippe Sautet, Carine Michel, 2012, Topics in Catalysis.

A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell

Philippe Sautet, Alejandro A. Franco, David Loffreda, 2011 .

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst.

Philippe Sautet, David Loffreda, P. Sautet, 2015, Physical chemistry chemical physics : PCCP.

A Theoretical Study of Models for X2Y2 Zintl Ions

Enric Canadell, Philippe Sautet, Ernest R. Davidson, 1989 .

γ-Alumina: the essential and unexpected role of water for the structure, stability, and reactivity of "defect" sites.

Philippe Sautet, Christophe Copéret, P. Sautet, 2012, Journal of the American Chemical Society.

Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1}

Ali Alavi, Philippe Sautet, Angelos Michaelides, 2003 .

Nucleation ofPdn(n=1–5)clusters and wetting of Pd particles onγ−Al2O3surfaces: A density functional theory study

Philippe Sautet, Pascal Raybaud, P. Sautet, 2007 .

Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations.

Catherine Pinel, Philippe Sautet, Carine Michel, 2011, Chemistry.

Calculation of the benzene on rhodium STM images

Christian Joachim, Philippe Sautet, C. Joachim, 1991 .

Influence of the hydroxylation of gamma-Al2O3 surfaces on the stability and diffusion of single Pd atoms: a DFT study.

Philippe Sautet, Pascal Raybaud, P. Sautet, 2006, The journal of physical chemistry. B.

Catalysis and surface organometallic chemistry: a view from theory and simulations.

Philippe Sautet, P. Sautet, F. Delbecq, 2010, Chemical reviews.

Efficient method for the simulation of STM images. II. Application to clean Rh(111) and Rh(111)+c(4{times}2)-2S

Philippe Sautet, M. A. Van Hove, G. A. Somorjai, 1997 .

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Philippe Sautet, Aliaksandr S. Bandarenka, Wolfgang Schuhmann, 2015, Science.

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

Geng Sun, Philippe Sautet, P. Sautet, 2018, Journal of the American Chemical Society.

Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111)

Philippe Sautet, Alejandro A. Franco, David Loffreda, 2015 .

Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: role of surface topology and ion coordination on water dissociation.

Céline Chizallet, Philippe Sautet, Michel Che, 2006, The journal of physical chemistry. B.

Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can.

Anastassia N. Alexandrova, Paul S. Weiss, Philippe Sautet, 2018, ACS nano.

Optimal water coverage on alumina: a key to generate Lewis acid-base pairs that are reactive towards the C-H bond activation of methane.

Philippe Sautet, Christophe Copéret, P. Sautet, 2011, Angewandte Chemie.

Multiscale Modeling of Chemistry in Water: Are We There Yet?

Philippe Sautet, Rosa E Bulo, Paul Fleurat-Lessard, 2013, Journal of chemical theory and computation.

What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?

Philippe Sautet, Jürgen Hafner, Rosa E. Bulo, 2013 .

Competitive C=C and C=O adsorption of α-β unsaturated aldehydes on Pt and Pd surfaces in relation with the selectivity of hydrogenation reactions : a theoretical approach

Philippe Sautet, P. Sautet, F. Delbecq, 1995 .

Tuning catalytic reactivity on metal surfaces: Insights from DFT

Philippe Sautet, Carine Michel, David Loffreda, 2013 .

Efficient method for the simulation of STM images. I. Generalized Green-function formalism

Philippe Sautet, M. A. Van Hove, Miquel Salmeron, 1997 .

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Philippe Sautet, Hervé Toulhoat, Pascal Raybaud, 2002 .

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

Céline Chizallet, Christian Bonhomme, Philippe Sautet, 2007 .

How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion

Philippe Sautet, Hugo Petitjean, Hazar Guesmi, 2014 .

Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers.

Philippe Sautet, David Loffreda, F. Calle‐Vallejo, 2015, Nature chemistry.

Visibility of Al surface sites of γ-alumina

Dominique Massiot, Philippe Sautet, Christophe Copéret, 2014 .

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key.

Philippe Sautet, Carine Michel, Stephan N Steinmann, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Philippe Sautet, Jean-Marie Basset, Christophe Copéret, 2006, Journal of the American Chemical Society.

Reagent Triggers Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling.

Anastassia N. Alexandrova, Philippe Sautet, Han Guo, 2020, The journal of physical chemistry letters.

Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

Philippe Sautet, Geun Ho Gu, Dionisios G. Vlachos, 2017 .

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

Philippe Sautet, Carine Michel, P. Sautet, 2011 .

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

Philippe Sautet, Moussab Harb, Pascal Raybaud, 2011 .

Low temperature adsorption of ethylene and butadiene on platinum and palladium surfaces: A theoretical study of the diσ/π competition

Philippe Sautet, P. Sautet, J. Paul, 1991 .

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

Philippe Sautet, Pascal Raybaud, P. Sautet, 2007 .

Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts

Philippe Sautet, Alejandro A. Franco, David Loffreda, 2010 .

Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals

Philippe Sautet, Carine Michel, P. Sautet, 2015 .

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

Philippe Sautet, Hervé Toulhoat, Pascal Raybaud, 2004 .

Infrared characterization of hydroxyl groups on MgO: a periodic and cluster density functional theory study.

Céline Chizallet, Philippe Sautet, Michel Che, 2007, Journal of the American Chemical Society.

Computational methods in catalysis and materials science

Philippe Sautet, R. A. van Santen, 2009 .

Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation

Anastassia N. Alexandrova, Geng Sun, Philippe Sautet, 2020, ACS Catalysis.

Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3

Céline Chizallet, Philippe Sautet, Herve Toulhoat, 2010 .

H2‐Induced Reconstruction of Supported Pt Clusters: Metal–Support Interaction versus Surface Hydride

Céline Chizallet, Philippe Sautet, Pascal Raybaud, 2011 .

Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water

Philippe Sautet, Carine Michel, P. Sautet, 2016 .