Philippe Sautet

Q: What Schools Are Affiliated With Philippe Sautet

Philippe Sautet is affiliated with the following schools: University of California, Berkeley, Paris Sciences et Lettres University, Université Paris Cité, University of Wrocław, University of California, Los Angeles, Utrecht University, École normale supérieure de Lyon, University of Rovira i Virgili, Claude Bernard University Lyon 1, Stanford University, Eindhoven University of Technology, Sorbonne University

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Philippe Sautet

Chemistry

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#3246

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Chemistry

Philippe Sautet's Degrees

PhD Chemistry Université Paris Cité
Masters Chemistry Université Paris Cité
Bachelors Chemistry Université Paris Cité

Why Is Philippe Sautet Influential?

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According to Wikipedia, Philippe Sautet is a French chemist. He was elected to the French Academy of sciences on 30 November 2010. He was a research director at the CNRS and works in the chemistry laboratory of the École normale supérieure de Lyon where he devoted a large part of his scientific activity to molecular modelling. Now he is a professor at the University of California - Los Angeles.

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Philippe Sautet's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces (2004) (756)
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors (2015) (597)
Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers. (2015) (481)
Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study (2002) (433)
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 (1995) (423)
Stability and reactivity of ϵ-χ-θ iron carbide catalyst phases in Fischer-Tropsch synthesis: controlling μ(C). (2010) (359)
Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers. (2014) (318)
Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis (2019) (291)
A fundamental look at electrocatalytic sulfur reduction reaction (2020) (257)
γ-Alumina: the essential and unexpected role of water for the structure, stability, and reactivity of "defect" sites. (2012) (245)
Structure and Stability of Aluminum Hydroxides: A Theoretical Study (2002) (228)
Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT (2014) (202)
How to Control the Selectivity of Palladium‐based Catalysts in Hydrogenation Reactions: The Role of Subsurface Chemistry (2012) (200)
Calculation of the benzene on rhodium STM images (1991) (199)
Significance of single-electron energies for the description of CO on Pt(111) (2003) (194)
Understanding palladium hydrogenation catalysts: when the nature of the reactive molecule controls the nature of the catalyst active phase. (2008) (184)
Electronic interference produced by a benzene embedded in a polyacetylene chain (1988) (166)
Hydrogen adsorption on palladium: a comparative theoretical study of different surfaces (1998) (165)
Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale (2016) (160)
Images of Adsorbates with the Scanning Tunneling Microscope: Theoretical Approaches to the Contrast Mechanism. (1997) (158)
Optimal water coverage on alumina: a key to generate Lewis acid-base pairs that are reactive towards the C-H bond activation of methane. (2011) (153)
Molecular adsorption at Pt(111). How accurate are DFT functionals? (2015) (151)
Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111) (1999) (150)
Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles (2004) (140)
Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study (1998) (137)
Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site (2019) (135)
Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. (2014) (135)
Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations (2003) (133)
Efficient method for the simulation of STM images. I. Generalized Green-function formalism (1997) (132)
H2‐Induced Reconstruction of Supported Pt Clusters: Metal–Support Interaction versus Surface Hydride (2011) (130)
Au atoms and dimers on the MgO(100) surface: a DFT study of nucleation at defects. (2005) (129)
Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3 (2010) (126)
Fast prediction of selectivity in heterogeneous catalysis from extended Brønsted-Evans-Polanyi relations: a theoretical insight. (2009) (120)
Heterolytic Splitting of H2 and CH4 on γ-Alumina as a Structural Probe for Defect Sites (2006) (113)
What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases? (2013) (112)
Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity (2015) (112)
Catalysis and surface organometallic chemistry: a view from theory and simulations. (2010) (108)
A Density Functional Study of Adsorption Structures of Unsaturated Aldehydes on Pt(111): A Key Factor for Hydrogenation Selectivity (2002) (107)
Infrared characterization of hydroxyl groups on MgO: a periodic and cluster density functional theory study. (2007) (107)
Density-Functional Study of the Adsorption and Vibration Spectra of Benzene Molecules on Pt(111) (2003) (106)
Chemo-regioselectivity in heterogeneous catalysis: competitive routes for C = O and C = C hydrogenations from a theoretical approach. (2006) (106)
Atomically Dispersed Pt1-Polyoxometalate Catalysts: How Does Metal-Support Interaction Affect Stability and Hydrogenation Activity? (2019) (103)
Ordered structures of CO on Pd(111) studied by STM (2002) (102)
Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: role of surface topology and ion coordination on water dissociation. (2006) (101)
Low temperature adsorption of ethylene and butadiene on platinum and palladium surfaces: A theoretical study of the diσ/π competition (1991) (100)
Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations. (2011) (99)
Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity. (2018) (98)
VIBRATIONAL FREQUENCY AND CHEMISORPTION SITE : A DFT-PERIODIC STUDY OF NO ON PD (111) AND RH (111) SURFACES (1998) (98)
Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source (2016) (97)
Influence of Sn additives on the selectivity of hydrogenation of α-β-unsaturated aldehydes with Pt catalysts: a density functional study of molecular adsorption (2003) (96)
Molecular understanding of alumina supported single-site catalysts by a combination of experiment and theory. (2006) (96)
Catalytic hydrogenation of unsaturated aldehydes on Pt(111): understanding the selectivity from first-principles calculations. (2005) (96)
Trends in the Chemisorption of Aromatic Molecules on a Pt(111) Surface: Benzene, Naphthalene, and Anthracene from First Principles Calculations (2004) (93)
Viscoelastic and electrical properties of self-assembled monolayers on Au(111) films (1993) (93)
Influence of the hydroxylation of gamma-Al2O3 surfaces on the stability and diffusion of single Pd atoms: a DFT study. (2006) (93)
Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1} (2003) (92)
Critical Role of the Semiconductor–Electrolyte Interface in Photocatalytic Performance for Water-Splitting Reactions Using Ta3N5 Particles (2014) (90)
Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective (2015) (88)
Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations (2011) (86)
Structure sensitivity for NO dissociation on palladium and rhodium surfaces (2003) (86)
Visibility of Al surface sites of γ-alumina (2014) (85)
Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond? (2016) (84)
Stability of chiral domains produced by adsorption of tartaric acid isomers on the Cu(110) surface: a periodic density functional theory study. (2001) (83)
New insights into ethene epoxidation on two oxidized Ag[111] surfaces. (2003) (82)
Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon–Carbon Bond Formation upon Dimethyl Ether Activation on Alumina (2015) (81)
Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces (2004) (80)
Heterogeneous Catalysis through Subsurface Sites (2000) (79)
C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors (2011) (79)
The adsorption of CO on Au(1 1 1) at elevated pressures studied by STM, RAIRS and DFT calculations (2004) (77)
CHEMISORPTION AND TRANSFORMATION OF CHX FRAGMENTS (X = 0-3) ON A PD(111) SURFACE : A PERIODIC DENSITY FUNCTIONAL STUDY (1998) (77)
Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint. (2014) (75)
Anionic or Cationic S-Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations (2013) (73)
Intermediates in the hydrogenation of benzene to cyclohexene on Pt(1 1 1) and Pd(1 1 1): A comparison from DFT calculations (2006) (73)
Interplay between molecular adsorption and metal–support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/γ-Al2O3 (2007) (73)
Guidelines to Achieving High Selectivity for the Hydrogenation of α,β-Unsaturated Aldehydes with Bimetallic and Dilute Alloy Catalysts: A Review. (2020) (73)
Surface temperature dependence of rotational excitation of H(2) scattered from Pd(111). (2001) (73)
Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles. (2011) (70)
Nucleation ofPdn(n=1–5)clusters and wetting of Pd particles onγ−Al2O3surfaces: A density functional theory study (2007) (68)
Interpretation of STM images: copper-phthalocyanine on copper (1992) (68)
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites (2016) (66)
Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles (2003) (65)
Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries (2020) (65)
Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment (2016) (64)
Role of hydrogen species in palladium-catalyzed alkyne hydrogenation (2010) (64)
Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study (2012) (64)
STM and chemistry: a qualitative molecular orbital understanding of the image of CO on a Pt surface (1996) (63)
CH3ReO3 on γ‐Al2O3: Understanding Its Structure, Initiation, and Reactivity in Olefin Metathesis (2007) (61)
Theoretical Study of Hydroxylated and Dehydroxylated Surfaces of a Cristobalite Model of Silica (1997) (61)
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 (2011) (61)
Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches. (2015) (61)
Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations. (2012) (60)
Multiscale Modeling of Chemistry in Water: Are We There Yet? (2013) (60)
CO on Pt(111): binding site assignment from the interplay between measured and calculated STM images (1999) (59)
Dynamics of Surface Alloys: Rearrangement of Pd/Ag(111) Induced by CO and O2 (2018) (58)
Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111) (2017) (58)
Selective elimination of alkyldibenzothiophenes from gas oil by formation of insoluble charge-transfer complexes (1999) (58)
Computational methods in catalysis and materials science (2009) (58)
Atomic adsorbate identification with the STM: a theoretical approach (1997) (57)
From γ-alumina to supported platinum nanoclusters in reforming conditions: 10 years of DFT modeling and beyond (2013) (56)
Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study (2004) (56)
Transformation of molecular oxygen on a platinum surface: A theoretical calculation of STM images (1999) (56)
Adsorption and energetics of isolated CO molecules on Pd(111) (2000) (54)
Formation of chiral domains for tartaric acid on Cu(110): A combined dft and kinetic Monte Carlo study (2004) (54)
Surface ReOx Sites on Al2O3 and Their Molecular Structure–Reactivity Relationships for Olefin Metathesis (2015) (54)
Tetrahydrofuran in TiCl4/THF/MgCl2: a Non-Innocent Ligand for Supported Ziegler–Natta Polymerization Catalysts (2013) (52)
Heterogeneous Transformation of Glycerol to Lactic Acid (2012) (52)
Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation. (2010) (52)
Atomic scale insights on chlorinated gamma-alumina surfaces. (2008) (52)
Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. (2016) (51)
Electronic and Chemical Properties of the Pt80Fe20(111) Alloy Surface: A Theoretical Study of the Adsorption of Atomic H, CO, and Unsaturated Molecules (1996) (51)
Rational design of selective metal catalysts for alcohol amination with ammonia (2019) (51)
Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations (2010) (50)
Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium (2018) (50)
Ab Initio Study of the Structure of the α-MoO3 Solid and Study of the Adsorption of H2O and CO Molecules on Its (100) Surface (1996) (50)
Active sites of olefin metathesis on molybdena-alumina system: A periodic DFT study (2008) (49)
Specific ethene surface activation on silver oxide covered Ag[111] from the interplay of STM experiment and theory. (2003) (49)
Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces: A quantum chemical comparison of reaction paths (2001) (49)
Controlled Interactions between Anhydrous Keggin-Type Heteropolyacids and Silica Support: Preparation and Characterization of Well-Defined Silica-Supported Polyoxometalate Species (2010) (48)
Characterizing slight structural disorder in solids by combined solid-state NMR and first principles calculations. (2009) (47)
Acetylene structure and dynamics on Pd(111) (1998) (44)
Selectivity control for the catalytic 1,3-butadiene hydrogenation on Pt(111) and Pd(111) surfaces: Radical versus closed-shell intermediates. (2005) (44)
Structure of Dimeric Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study (2008) (44)
Achieving High Selectivity for Alkyne Hydrogenation at High Conversions with Compositionally Optimized PdAu Nanoparticle Catalysts in Raspberry Colloid-Templated SiO2 (2020) (42)
DENSITY FUNCTIONAL PERIODIC STUDY OF CO ADSORPTION ON THE PD3MN(100) ALLOYSURFACE : COMPARISON WITH PD(100) (1999) (42)
Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity (2014) (41)
Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key. (2015) (41)
A theoretical analysis of the site dependence of the shape of a molecule in STM images (1994) (41)
Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals (2015) (41)
Interpretation of STM images: the MoS2 surface (1996) (41)
Electronic properties of PbX₃CH₃NH₃ (X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications. (2015) (40)
Influence of the Surface Atom Metallic Coordination in the Adsorption of Ethylene on a Platinum Surface: A Theoretical Study (1994) (40)
Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles (2019) (39)
Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde (2009) (38)
Quantitative Investigation of MgO Bronsted Basicity: DFT, IR, and Calorimetry Study of Methanol Adsorption (2010) (38)
The effect of substituents on the adsorption of alkenes on (111) Pt and Pd surfaces: a theoretical study (1994) (37)
A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy. (2009) (37)
Enhanced Kinetics of Hole Transfer and Electrocatalysis during Photocatalytic Oxygen Evolution by Cocatalyst Tuning (2016) (37)
Ab initio study of the dissociative adsorption of H2 on the Pd(110) surface (1998) (36)
H-induced reconstructions on Pd(110) (1998) (36)
Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source (2018) (36)
Ab initio calculations of scanning tunneling microscopy images within a scattering formalism (1999) (36)
Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites? (2015) (36)
eta.2 versus .eta.1 coordination of aldehydes and ketones in organometallic complexes. A semiempirical theoretical study (1992) (36)
Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis. (2014) (36)
Assignment of Photoluminescence Spectra of MgO Powders : TD-DFT Cluster Calculations Combined to Experiments. Part I: Structure Effects on Dehydroxylated Surfaces (2008) (36)
Study of the Structure of OH Groups on MgO by 1D and 2D 1H MAS NMR Combined with DFT Cluster Calculations (2007) (35)
Surface of Metallic Catalysts under a Pressure of Hydrocarbon Molecules: Metal or Carbide? (2010) (35)
Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene (2014) (35)
Dinitrogen: a selective probe for tri-coordinate Al "defect" sites on alumina. (2011) (35)
The superacidity of sulfated zirconia : an ab-initio quantum mechanical study (1993) (34)
The electric field under a STM tip apex : implications for adsorbate manipulation (1993) (34)
Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution (2015) (33)
Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations (2009) (33)
Dehydrogenation mechanisms of methyl-cyclohexane on γ-Al2O3 supported Pt13: Impact of cluster ductility (2019) (33)
Dehydrogenation mechanisms of methyl-cyclohexane on γ-Al2O3 supported Pt13: Impact of cluster ductility (2019) (33)
Evolution of Structure and of Grafting Properties of γ-Alumina with Pretreatment Temperature (2012) (32)
How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties (2016) (32)
Efficient method for the simulation of STM images. II. Application to clean Rh(111) and Rh(111)+c(4{times}2)-2S (1997) (32)
Low-temperature adsorption of formaldehyde on a platinum (111) surface. A theoretical study (1993) (32)
Formation of Acrylates from Ethylene and CO2 on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach (2014) (32)
Effect of Temperature on the Adsorption of Short Alkanes in the Zeolite SSZ-13—Adapting Adsorption Isotherms to Microporous Materials (2014) (32)
Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back. (2014) (32)
Force Field for Water over Pt(111): Development, Assessment, and Comparison. (2018) (32)
Determination of the Electronic Structure and UV–Vis Absorption Properties of (Na2–xCux)Ta4O11 from First-Principle Calculations (2013) (31)
The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template. (2012) (31)
INTERPLAY BETWEEN MAGNETISM AND CHEMISORPTION : A THEORETICAL STUDY OF CO AND NO ADSORPTION ON A PD3MN ALLOY SURFACE (1999) (31)
The impact of finite temperature on the coordination of Cu cations in the zeolite SSZ-13 (2016) (30)
Comparison of the nature of the hydrogen-metal bond on Pd(111) and Ni(111) by a periodic density functional method (1996) (30)
Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal (2008) (30)
Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt-Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength (2010) (30)
Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations (2016) (30)
Role of Tricoordinate Al Sites in CH3ReO3/Al2O3 Olefin Metathesis Catalysts. (2016) (30)
Adsorption of aldehydes and ketones on platinum and palladium: influence of steps, open faces and metal nature (1993) (30)
Heterogeneous Catalytic Hydrogenation: Is Double Bond/Surface Coordination Necessary? (2010) (30)
Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations (2018) (30)
Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability (2018) (30)
In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage (2015) (29)
Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals? (2011) (29)
Challenges in calculating the bandgap of triazine-based carbon nitride structures (2017) (29)
How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion (2014) (29)
Role of Hydroxyl Groups in the Basic Reactivity of MgO: a Theoretical and Experimental Study (2006) (29)
Imaging a p(2 × 2) layer of sulfur on Re(0001) with the scanning tunneling microscope: an experimental and theoretical study of the effect of adsorption site and tip structure (1994) (29)
Are electronic interference effects important for STM imaging of substrates and adsorbates?: A theoretical analysis (1992) (28)
Early stages of water/hydroxyl phase generation at transition metal surfaces--synergetic adsorption and O-H bond dissociation assistance. (2012) (28)
Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum. (2013) (28)
First principles surface thermodynamics of industrial supported catalysts in working conditions (2008) (27)
Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation (2017) (27)
Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts (2016) (27)
A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers. (2017) (27)
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111) (2017) (27)
Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation (2020) (27)
Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water” (2018) (27)
Structure of Hydrated Microporous Aluminophosphates: Static and Molecular Dynamics Approaches of AlPO4-34 from First Principles Calculations (2002) (27)
Developing a Descriptor-Based Approach for CO and NO Adsorption Strength to Transition Metal Sites in Zeolites (2017) (26)
Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics. (2020) (26)
Electronic structure of diamagnetic and paramagnetic hexanuclear chalcohalide clusters of rhenium. (2002) (26)
Pt80Fe20 surface from first principles: Electronic structure and adsorption of CO and atomic H (2002) (26)
Surface crystallography of Re(0001)−(2×2)−S and Re(0001)−(2√3× 2√3)R30°−6S: a combined LEED and STM study (1994) (25)
Adsorption thermodynamics of acrolein on Pt (1 1 1) in realistic temperature and pressure from first-principle calculations (2005) (25)
CO oxidation mechanisms on CoOx-Pt thin films. (2020) (25)
Understanding the high activity of a nanostructured catalyst obtained by a deposit of Pd on Ni: first principle calculations. (2004) (25)
DFT study of adsorption and dissociation of thiophene molecules on Ni(110) (2003) (25)
Surface Structure Determination by STM vs Leed (1997) (25)
Tuning catalytic reactivity on metal surfaces: Insights from DFT (2013) (25)
Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations (2018) (25)
Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study (2004) (24)
Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water (2016) (24)
Assignment of Photoluminescence Spectra of MgO Powders: TD-DFT Cluster Calculations Combined to Experiments. Part II. Hydroxylation Effects (2008) (24)
Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization. (2019) (24)
Comment on: Examination of spinel and nonspinel structural models for γ-Al2O3 by DFT and rietveld refinement simulations. Authors' reply (2006) (24)
Synthesis, Characterization, and Catalytic Properties of γ-Al2O3-Supported Zirconium Hydrides through a Combined Use of Surface Organometallic Chemistry and Periodic Calculations (2007) (24)
The Sixl-Higelin salicylideneaniline molecular switch revisited (1989) (24)
Carbon–Carbon Bond Formation by Activation of CH3F on Alumina (2015) (24)
Theoretical chemistry as a tool for interpreting catalysts selectivities (2000) (24)
The weak help the strong: low-molar-mass organogelators harden bitumen. (2009) (24)
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water (2019) (24)
Theoretical analysis of the addition of nucleophiles to (.eta.4-diene)MLn complexes (1987) (24)
NO chemisorption on a magnetic alloy surface: a density-functional periodic study of Pd3Mn(100) compared with Pd(100) (1999) (23)
Trichloroethene Dechlorination Reactions on the PdCu(110) Alloy Surface: A Periodical Density Functional Theory Study of the Mechanism (2002) (23)
Theoretical Study of NO Dissociation on Stepped Rh(221) and RhCu(221) Surfaces (2007) (23)
Adsorption of Simple Alkenes on Pt(111) and Pt-Sn Surface Alloys : Bond Strength versus Heat of Adsorption (2008) (23)
Structural Characterization of the EtOH-TiCl4-MgCl2 Ziegler-Natta Precatalyst (2016) (22)
Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT. (2011) (22)
DFT Study of the Interaction of a single Palladium Atom with γ-Alumina Surfaces: the Role of Hydroxylation (2006) (22)
Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors. (2016) (22)
Chemisorption of H 2 and H 2S on the (100) surface of RuS 2: an ab initio theoretical study (1997) (22)
Optically active nitrogen ligands in asymmetric catalysis. Effect of nitrogen substitution on the enantioselective hydride transfer reduction of acetophenone (1998) (22)
Highly strained structure of a four-layer deposit of Pd on Ni(110): a coupled theoretical and experimental study. (2002) (21)
Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces (2004) (21)
Towards fast and reliable potential energy surfaces for metallic Pt clusters by hierarchical delta neural networks. (2019) (21)
Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties (2017) (21)
Vanadium distribution in four-component Mo-V-Te-Nb mixed-oxide catalysts from first principles: how to explore the numerous configurations? (2012) (21)
C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling (2016) (21)
First-principles study of CO adsorption and vibration on Au surfaces. (2005) (21)
Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111) (2015) (21)
Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium Complex Evidenced by Experimental and DFT Analyses (2010) (21)
Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface (2020) (20)
Revisiting the Structure of Methyltrioxorhenium Chemisorbed on Alumina (2010) (20)
Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water. (2016) (20)
Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts (2021) (20)
The influence of sulfur adsorption on the step structure of vicinal Mo(100): a LEED and STM study (1993) (20)
Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction (2018) (20)
Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study (2006) (20)
Restoring the Co magnetic moments at interfacial Co-porphyrin arrays by site-selective uptake of iron. (2015) (19)
Hydride Transfer Reduction of Carbonyls by a Rhodium(I) Complex: A Theoretical Study. 1. The Two-Step Mechanism (2000) (19)
The role of electronic interferences in determining the appearance of STM images: application to the S(2 × 2)/Re(0001) system (1993) (19)
Alkane metathesis by a tungsten carbyne complex grafted on gamma alumina: Is there a direct chemical role of the support? (2007) (19)
Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites. (2022) (19)
4.23 Sulfated Zirconia for n-Butane Isomerization Experimental and Theoretical Approaches (1994) (19)
Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals (2014) (19)
Chemisorption of trichloroethene on the PdCu alloy (110) surface: A periodical density functional study (2002) (19)
Ethylene Adsorption and Coadsorption with H on Pd(110) from First Principles (2003) (19)
DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis (2016) (19)
Pyroglutamic acid as a chiral auxiliary in the diastereoselective hydrogenation of disubstituted aromatic rings on Rh(111): a periodic density functional theory approach (2003) (18)
Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. (2018) (18)
Catalytic Asymmetric Hydride Transfer Reduction of Ketones with Rhodium and Chiral Diamine Ligands: Approach of the Active Species Structure by DFT Calculations (2000) (18)
Decoding reactive structures in dilute alloy catalysts (2022) (18)
Stress induced nanostructure in a Pd monolayer on Ni(1 1 0): a first principles theoretical study (2001) (18)
A theoretical study of cohesion, structural deformation, inclusion, and dynamics in porous hydrogen-bonded molecular networks. (2007) (18)
Importance of a Nonlocal Description of Electron–Electron Interactions in Modeling the Dissociative Adsorption of H2 on Cu(100) (2014) (18)
Origin of the Enantioselectivity in the Hydrogen Transfer Reduction of Carbonyls by a Rhodium(I) Complex: A Theoretical Study (2001) (18)
Quantum chemical and vibrational investigation of sodium exchanged γ-alumina surfaces (2007) (17)
Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates (2018) (17)
NO structures adsorbed on Rh(111) : theoretical approach to high-coverage STM images (2006) (17)
Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight (2020) (17)
Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au (110) - (1×2) reconstruction (2005) (17)
C-H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)-Oxo Complex. (2018) (17)
Observing single-atom catalytic sites during reactions with electrospray ionisation mass spectrometry. (2020) (17)
Correction to “The Surface Structure of Co3O4(111) under Reactive Gas-Phase Environments” (2019) (17)
Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst. (2015) (17)
Adsorption of aldehydes and ketones on platinum and palladium: influence of steps, open faces and metal nature . A theoretical study (1993) (17)
Understanding the influence of the composition of the Ag Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation (2020) (17)
Model catalysts obtained by cluster deposition of Palladium onto HOPG. TEM and STM characterisation (1993) (16)
Vibrational identification of the surface reaction intermediates for the dehalogenation of trichloroethene on PdCu(110) alloy (2002) (16)
Trends and Control in the Nitridation of Transition-Metal Surfaces (2018) (16)
Oxidation of Methane to Methanol over Single Site Palladium Oxide Species on Silica: A Mechanistic view from DFT. (2017) (16)
Surface phase stability diagram for Pd deposits on Ni(110): A first-principles theoretical study (2001) (16)
Reagent Triggers Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling. (2020) (16)
Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations. (2006) (16)
Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation (2009) (16)
Reaction product-driven restructuring and assisted stabilization of a highly dispersed Rh-on-ceria catalyst (2022) (15)
A combined experimental and theoretical evaluation of the structure of hydrated microporous aluminophosphate AlPO4-18. (2005) (15)
Hartree-Fock ab initio study of the geometric and electronic structure of RuS2 and its (100) and (111) surfaces (1995) (15)
The origin of STM contrast differences for inequivalent S atoms on a Mo(100) surface (1996) (15)
Initial stages in the oxidation and reduction of the 4×4 surface oxide phase on Ag{111}: A combined density-functional theory and STM simulation study (2003) (15)
Entropic Control of HD Exchange Rates over Dilute Pd-in-Au Alloy Nanoparticle Catalysts (2021) (14)
A Theoretical Study of Butadiene Adsorption on the Pd–Ni Bimetallic System (1997) (14)
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface (2019) (14)
Tip-dependent contrast in STM imaging of adsorbed sulfur layers: theory and experiment (1992) (14)
Characterization of Surface Hydride Hafnium Complexes on Alumina by a Combination of Experiments and DFT Calculations (2011) (14)
Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory (2015) (14)
Scanning tunneling microscopy tip-dependent image contrast of S/Pt(111) by controlled atom transfer (1993) (13)
A Theoretical Study of Models for X2Y2 Zintl Ions (1989) (13)
A double ionic mechanism for the Chapman-like rearrangement of imino-ethers to N-alkylmides, in the solid state or in the melt. Theoretical and experimental evidence (1992) (13)
Scanning tunneling microscopy study of model catalysts obtained by cluster beam deposition of palladium onto highly oriented pyrolitic graphite (1994) (13)
Density functional study of the structural and electronic properties of RuS2(111): I. Bare surfaces (1999) (12)
Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotube based dye-sensitized solar cells (2016) (12)
The Tip Apex Structure of the Eigler Atomic Switch (1992) (12)
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions (2020) (12)
Stability and Reactivity of epsilon-chi-theta Iron Carbide Catalyst Phases in Fischer-Tropsch Synthesis: Controlling mu(c) (2010) (12)
Formation of a high coverage (3 x 3) NO phase on Pd(111) at elevated pressures: interplay between kinetic and thermodynamic accessibility. (2005) (12)
A Perspective on interfacial engineering of lithium metal anodes and beyond (2020) (12)
Electron Tunneling Through a Molecule (1990) (12)
Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations (2017) (12)
Effects of Morphology and Surface Properties of Copper Oxide on the Removal of Hydrogen Sulfide from Gaseous Streams (2019) (12)
RuS2(111) Surfaces: Theoretical Study of Various Terminations and Their Interaction with H2 (1997) (12)
Comment on "Examination of spinel and nonspinel structural models for gamma-Al2O3 by DFT and Rietveld refinement simulations". (2006) (11)
Water on Oxide Surfaces: A Triaqua Surface Coordination Complex on Co3O4(111). (2019) (11)
Density functional study of the structural and electronic properties of RuS2(111): II. Hydrogenated surfaces (2000) (11)
The switching ability of a three-level tight-binding system: the isolated and embedded case (1988) (11)
Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces (2001) (11)
Pressure and Temperature Effects on the Formation of a Pd/C Surface Carbide: Insights into the Role of Pd/C as a Selective Catalytic State for the Partial Hydrogenation of Acetylene (2013) (11)
Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites (2020) (11)
Coadsorption of Butadiene and Hydrogen on the (111) Surfaces of Pt and Pt2Sn Surface Alloy: Understanding the Cohabitation from First-Principles Calculations (2017) (11)
Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls (2021) (11)
Application of scanning tunneling microscopy to study adatom diffusion and lateral interactions: Sulfur on Re(0001) at low coverages (1993) (11)
Optimal Packing of CO at a High Coverage on Pt(100) and Pt(111) Surfaces (2020) (10)
Dithiourea Ligands in the Rhodium-Catalyzed Hydride-Transfer Reduction of Ketones − A Theoretical and Experimental Approach (2001) (10)
Molecular transparence and contrast with the STM: a theoretical comparison of carbon monoxide and ethylene (1998) (10)
Facile Decomposition of Organophosphonates by Dual Lewis Sites on a Fe3O4(111) Film (2020) (10)
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces” (2017) (9)
Direct Amination of Alcohols Catalyzed by Aluminum Triflate: An Experimental and Computational Study. (2018) (9)
Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts (2010) (9)
Electronic Structure and Magnetism of Ordered Palladium−Manganese and Palladium−Chromium Alloys (1997) (9)
Formation of a Ti-Cu(111) single atom alloy: Structure and CO binding. (2021) (9)
Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts (2019) (9)
Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis (2018) (9)
Comparison between plane-wave and linear-scaling localized basis sets for structural calculations of microporous molecular sieves (2003) (9)
Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst. (2021) (9)
Gamma-alumina: An Active Support to Obtain Immobilized Electron Poor Zr Complexes (2008) (8)
Nature of adhesion of condensed organic films on platinum by first-principles simulations. (2011) (8)
Electronic structure and delocalization in oligomeric and polymeric dicobalthexacarbonylacetylene complexes (1987) (8)
Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt7H10CH3 on α‐Al2O3 (2020) (8)
Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst. (2011) (8)
Investigation of the structures of sulfur on Mo(100) by scanning tunneling microscopy (1993) (8)
Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation (2020) (8)
Pd–Mn Silica-Supported Catalysts: 2. Description of the Catalytic Sites and Surface Properties for CO and NO Chemisorption (2001) (7)
Grafting trimethylaluminum and its halogen derivatives on silica: general trends for (27)Al SS-NMR response from first principles calculations. (2015) (7)
On the nature of RuS2 HDS active sites: insight from ab initio theory (2001) (7)
How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation? (2016) (7)
Comment on "Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects" by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766-11779. (2012) (7)
Self-Assembly of Diacid Molecules: A Theoretical Approach of Molecular Interactions (2009) (6)
Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis. (2021) (6)
The role of surface relaxations in determining the STM images of sulfur adatoms and clusters on Re(0001): theory versus experiment (1998) (6)
Stoichiometry-controllable optical defects in CuxIn2−xSy quantum dots for energy harvesting (2020) (6)
IMAGING MOLECULES WITH THE SCANNING TUNNELING MICROSCOPE : A THEORETICAL INTERPRETATION OF BENZENE ON PLATINUM (1996) (6)
Electronic transmission coefficient as a tool for the analysis of the effect of impurities and defects on the electronic structure of polymers (1989) (6)
Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities (2019) (6)
Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality (2021) (5)
The mechanism of the initial step of germanosilicate formation in solution: a first-principles molecular dynamics study. (2016) (5)
Comprar Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers | Rutger A. van Santen | 9783527320325 | Wiley (2009) (5)
Stabilizing Oxidative Dehydrogenation Active Sites at High Temperature with Steam: ZnFe2O4-Catalyzed Oxidative Dehydrogenation of 1-Butene to 1,3-Butadiene (2020) (5)
DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41. (2018) (5)
Theory and experiments join forces to characterize the electrocatalytic interface (2019) (5)
The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar (2019) (5)
Insights into Copper Sulfide Formation from Cu and S K edge XAS and DFT studies. (2020) (4)
Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study (1996) (4)
Atomic Environments in N-Containing Graphitic Carbon Probed by First-Principles Calculations and Solid-State Nuclear Magnetic Resonance (2021) (4)
Impact of organic templates on the selective formation of zeolite oligomers. (2020) (4)
Heterolytic splitting of H2 and CH4 on gamma-alumina as a structural probe for defect sites. (2006) (4)
Diffusion Barriers for Carbon Monoxide on the Cu(001) Surface Using Many-Body Perturbation Theory and Various Density Functionals. (2021) (4)
Further insight in the minor/major concept using hydrogen pressure effect in asymmetric hydrogenation (2012) (4)
Preparing Your Manuscript for Submission to ACS Catalysis (2014) (4)
Tuning reactivity layer-by-layer: formic acid activation on Ag/Pd(111)† (2020) (4)
Observing Single‐Atom Catalytic Sites During Reactions with Electrospray Ionization Mass Spectrometry (2020) (3)
Sulfated zirconia for n-butane isomerization. An experimental and theoretical approach (1993) (3)
Isosorbide telechelic bio-based oligomers (2017) (3)
Thermokinetic and Spectroscopic Mapping of Carbon Monoxide Adsorption on Highly Dispersed Pt/γ-Al2O3 (2021) (3)
Graphite-Supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential (2022) (3)
Structural Transformation of (110) Ultrathin Films of Tetragonal Zirconia Induced by Polarity (2007) (3)
Quantum Chemistry Methods (2012) (3)
Conclusion: Challenges to Computational Catalysis (2009) (3)
Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction (2021) (3)
Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System. (2022) (3)
Atomic layer etching of metals with anisotropy, specificity, and selectivity (2020) (3)
O 3 : understanding its structure , initiation and reactivity in olefin metathesis (2007) (3)
Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Ptn Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species. (2023) (3)
What does graphitic carbon nitride really look like? (2021) (2)
Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size (2022) (2)
Contribution of DFT Calculations to the Understanding of an Asymmetric Reaction, the Hydrogen Transfer Reduction of Ketones by a Rhodium(I) Complex (2003) (2)
Imaging Ga tetramers on Ag(001) by scanning tunneling microscopy: Theory and experiment (1998) (2)
Density Functional Theory as a Key Approach in Surface Chemistry and Heterogeneous Catalysis (2013) (2)
Inside Cover: Vanadium Distribution in Four‐Component Mo‐V‐Te‐Nb Mixed‐Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? (Angew. Chem. Int. Ed. 51/2012) (2012) (2)
Excellence versus Diversity? Not an Either/Or Choice (2020) (2)
Atomic-scale identification of the active sites of nanocatalysts (2022) (2)
Rücktitelbild: Optimal Water Coverage on Alumina: A Key to Generate Lewis Acid–Base Pairs that are Reactive Towards the CH Bond Activation of Methane (Angew. Chem. 14/2011) (2011) (2)
A combined STM-theory approach of the structure and dynamics of acetylene on Pd(111) (1998) (1)
Thermodynamics of Atomic Layer Etching Chemistry on Copper and Nickel Surfaces from First Principles (2021) (1)
ACS Catalysis Appoints Takashi Ooi as Associate Editor and Posts Virtual Special Issue on Theory and Computation in Catalysis (2015) (1)
Avoiding dendrite formation by confining lithium deposition underneath Li–Sn coatings (2020) (1)
Oxidative decomposition of dimethyl methylphosphonate on rutile TiO2(110): the role of oxygen vacancies. (2022) (1)
Revisiting the link between magnetic properties and chemisorption at graphene nanoribbon zigzag edge. (2022) (1)
Unraveling 1-Hexene Hydrogenation over Dilute Pd-in-Au Alloys (2022) (1)
Understanding the influence of hydrogen pressure on the enantioselectivity of hydrogenation: A combined theory-experiment approach (2017) (1)
Unraveling gold(I)-specific action towards peptidic disulfide cleavage: a DFT investigation. (2011) (1)
Basic Aspects of Density Functional Theory (2009) (1)
Demonstrating the Electron–Proton-Transfer Mechanism of Aqueous Phase 4-Nitrophenol Hydrogenation Using Unbiased Electrochemical Cells (2022) (1)
A Salute to My Colleague Yves Chauvin, 1930–2015 (2015) (1)
Innentitelbild: Vanadium Distribution in Four‐Component Mo‐V‐Te‐Nb Mixed‐Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? (Angew. Chem. 51/2012) (2012) (1)
STM image calculations for adsorbate recognition (1992) (1)
Zero-Valent Pd Atoms Anchored on Polyoxometalate for Low Temperature Hydrodeoxygenation (2020) (1)
Understanding Pd Hydrogenation Catalysts : When Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase ( “ dedicated to the 50 th anniversary of the Catalysis Society of Japan (2008) (1)
Titelbild: Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers (Angew. Chem. 32/2014) (2014) (1)
Plasma Oxidation of Copper: Molecular Dynamics Study with Neural Network Potentials. (2022) (1)
QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface (2013) (1)
Back Cover: Optimal Water Coverage on Alumina: A Key to Generate Lewis Acid–Base Pairs that are Reactive Towards the CH Bond Activation of Methane (Angew. Chem. Int. Ed. 14/2011) (2011) (1)
CO organization at ambient pressure on stepped Pt surfaces: first principles modeling accelerated by neural networks (2021) (1)
Toward benchmarking theoretical computations of elementary rate constants on catalytic surfaces: formate decomposition on Au and Cu (2021) (1)
15-P-17-DFT study of structure changes in hydrated AlPO4-n: The case of AlPO4-34 (2001) (1)
Study of the Structure of the r-MoO 3 Solid and Study of the Adsorption of H 2 O and CO Molecules on Its ( 100 ) Surface (1)
Cover Picture: Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First‐Principles Calculations (Angew. Chem. Int. Ed. 33/2005) (2005) (1)
Hydrogen Evolution on Electrode-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity. (2023) (0)
Nature of active sites for HDS on RuSe(111): structure and thiophene chimisorption from theoretical studies (1998) (0)
A theoretical description of reaction elementary steps on metallic heterogeneous catalysis (2001) (0)
Quantitative analysis of scanning tunneling microscopy images for surface structure determination: sulfur on Re(0001) (1993) (0)
Theoretical studies of biomass derivatives by metallic heterogeneous catalysts. A micro-solvation approach. (2014) (0)
Direct Observation of Solvent-Reaction Intermediate Interactions in Heterogeneously Catalyzed Alcohol Coupling. (2022) (0)
Controlled Vertical Transfer of Individual Au Atoms Using a Surface Supported Carbon Radical for Atomically Precise Manufacturing (2023) (0)
Mechanistic Insights into Nonoxidative Ethanol Dehydrogenation on NiCu Single-Atom Alloys (2023) (0)
Nature of hydroxyl groups acting as basic sites on MgO surfaces (2006) (0)
Evolution of Metastable Structures in Bimetallic Catalysts from Microscopy and Machine-Learning Molecular Dynamics (2020) (0)
Works Title The Pressure Gap for Thiols : Methanethiol Self-Assembly on Au ( 111 ) from Vacuum to 1 bar Permalink (2019) (0)
Modelling materials and reactions for energy conversion and storage (2015) (0)
Characterization of complex adsorption structures of multifunctional molecules by joint experimental and theoretical studies: unsaturated aldehydes on Pt(111) and Pt-Sn surface alloys (2006) (0)
Structure and Stability of Aluminum Hydroxides: A Theoretical Study. (2002) (0)
Nanometer Size Pt Particles: Stability, Structure in Reactive Atmosphere and Catalytic Reactivity from First Principles (2013) (0)
Electrochemical Oxidation of Methane to Methanol on Electrodeposited Transition Metal Oxides. (2022) (0)
Theoretical Treatment of Surfaces in Equilibrium with Gases (2018) (0)
Electronic Interferences Controlled by the Hydroquinone/Quinone Molecule Embedded in a (CH)x Chain (1989) (0)
Bifunctional ultrathin RhRu0.5 alloy nanowire electrocatalysts for hydrazine assisted water splitting. (2023) (0)
Achieving Ultra-High Selectivity to Hydrogen Production from Formic Acid on Pd-Ag Alloys. (2023) (0)
Photoinduced Carrier Distribution in Titanyl Phthalocyanine Monolayers (2020) (0)
Titelbild: Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted–Evans–Polanyi Relations: A Theoretical Insight (Angew. Chem. 47/2009) (2009) (0)
Title Structural Characterization of the EtOH-TiCl 4-MgCl 2 Ziegler-Natta Precatalyst Permalink (2016) (0)
Modelling catalysts and catalysed reactions with a quantum chemistry approach (2015) (0)
Dual Pseudocapacitive Oxides Accelerate Kinetics of Sulfur Intermediates in Lithium-Sulfur Batteries (2021) (0)
Transformation of small hydrocarbon molecules on a Pd(111) surface : A quantum chemical study (1997) (0)
Ab Initio Optimization of Dye-Sensitized Solar Cells: From Individual Components to Interfaces. (2014) (0)
Restructuring and Activation of Cu (111) under Electrocatalytic Reduction Conditions. (2023) (0)
Facilitating Hydrogen Dissociation over Dilute Nanoporous Ti-Cu Catalysts. (2022) (0)
C2H2-Induced Pre-Organization of the Pd-Ag Catalyst for Acetylene’s Selective Hydrogenation. A Theoretical Investigation (2016) (0)
Stress, Strain and Chemical Reactivity: A Theoretical Analysis (2001) (0)
Decoding reactive structures in dilute alloy catalysts (2022) (0)
Title Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites Permalink (2016) (0)
How can Scanning Tunneling Microscopy, Coupled with Theory, Help us Undestand Some Elementary Steps in Catalysis? (1993) (0)
Imaging a molecule with a STM: a theoretical analysis of the site dependence (1994) (0)
Elucidation of the Active Site for the Oxygen Evolution Reaction on a Single Pt Atom Supported on Indium Tin Oxide. (2023) (0)
Titelbild: Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First‐Principles Calculations (Angew. Chem. 33/2005) (2005) (0)
Working Groups Reports (1990) (0)
Absorption of Complex Molecules from Vibrational Spectroscopy:A Joint Theoretical and Experimental Approach (2006) (0)
Glycerol hydrogenolysis into valuable chemicals: exploring the mechanism through a joint experimental and theoretical study. (2010) (0)
Steps, kinks and defects on a metal catalyst: a theoretical analysis of their influence on adsorption and reactivity (1993) (0)
An ab initio study of the acidity of sulfated zirconia (1994) (0)
Interpretation of STM images of molecular adsorbates (1994) (0)
Nitridation-ACS Catal-R2 (2017) (0)
Compositions, Structures, and Properties of Mesoporous-Fe,N-Containing Carbon Materials for Oxygen- and Sulfur-Reduction Electrocatalysts (2020) (0)
Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key (2015) (0)
Theoretical Chemistry: A Key Method for a Sustainable Chemistry (2014) (0)
When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition (2016) (0)
Initial stages in the oxidation and reduction of the (4x4) surface-oxide phase on Ag{111}: A combined DFT and STM simulation study. (2003) (0)
Surface structure determination from STM images: theoretical calculations (1994) (0)
Quantum chemical modeling of alcohol oxidation in heterogeneous catalysts (2016) (0)
Density Functional Theory calculations of the adsorption of chlorine at perfect and defective silver (111) surfaces (2004) (0)
Control of Intramolecular Interferences Through Benzene and Cyclophane Using Donor and Acceptor Groups (1990) (0)
Atomic-Scale Mechanism of Platinum Catalyst Restructuring under a Pressure of Reactant Gas. (2022) (0)
Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111) (2023) (0)
Hydrogen Dissociation Controls 1-Hexyne Selective Hydrogenation on Dilute Pd-in-Au Catalysts (2022) (0)
STM images of adatom: theoretical simulations and analysis (1994) (0)
Fast and rational design of multifaceted catalysts by means of structure-sensitive scaling relations (2015) (0)
Quantum chemical and vibrational investigation of sodium exchanged gamma-alumina surfaces. (2007) (0)
CH3-ReO3 on gamma-Al2O3: understanding its structure, initiation, and reactivity in olefin metathesis - eScholarship (2007) (0)
Mechanistic insights for the catalytic transformation of glycerol (2012) (0)
A quantum chemical approach of catalytic elementary steps at surfaces (2002) (0)
The role of surface clusters in determining the STM images ofsulfur adatoms and clusters on Re(0001): Theory vs. experiment (1997) (0)
Elucidating the active phases of CoOx films on Au(111) in the CO Oxidation Reaction (2023) (0)
Thermal excitation of CO–Pt on the (2 × 1) Pt {1 1 0} surface: a theoretical simulation of a variable-temperature STM contrast (2003) (0)
Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at Pt/H2O interface (2016) (0)
Meta-stable structures in cluster catalysis from first-principles: Structural ensemble in reaction conditions and meta-stability triggered reactivity. (2018) (0)
Correction to "Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis". (2021) (0)
Improving the Accuracy of Modelling CO2 Electroreduction on Copper Using Many-Body Perturbation Theory. (2022) (0)
Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: a view from first-principles calculations (2021) (0)
Understanding the structure of isolated iridium sites anchored on a covalent triazine framework (2023) (0)
Structure-Energy-Activity relationships in Catalysis - A view from theory (2016) (0)
Stress, strain and chemical reactivity (2001) (0)
NanoCluster heterogeneous catalysts: Insights from theory (2021) (0)
Decomposition of the Toxic Nerve Agent Sarin on Oxygen Vacancy Sites of Rutile TiO2(110) (2023) (0)
Back Cover: Impact of Organic Templates on the Selective Formation of Zeolite Oligomers (Angew. Chem. Int. Ed. 13/2021) (2021) (0)
Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. (2022) (0)
Catalyst nanostructure ptxmy for PEM fuel cells has high activity and production of moderate h2o2 (2011) (0)
CH3ReO3 on gamma-Al2O3: understanding its structure, initiation, and reactivity in olefin metathesis. (2007) (0)
Crucial role of metastable structures and restructuring of Pt clusters in catalysis (2018) (0)
Ru‐Catalyzed Hydrogenolysis of Methanol: A Computational and Kinetics Study (2023) (0)
John von Neumann Institute for Computing Adsorption of Complex Molecules from Vibrational Spectroscopy : A Joint Theoretical and Experimental Approach (2006) (0)
Chemisorption of hydrocarbon molecules on a Pd(111) surface: a density-functional study (1995) (0)
A theoretical approach for STM images calculation (1994) (0)
Cover Picture: Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted–Evans–Polanyi Relations: A Theoretical Insight (Angew. Chem. Int. Ed. 47/2009) (2009) (0)
Works Title Shining Light on Carbon Nitrides : Leveraging Temperature To Understand Optical Gap Variations Permalink (2018) (0)
An Automated Approach for Developing Graph-Theoretical Cluster Expansions of the Total Energy of Adsorbed Layers (2016) (0)
Cover Picture: Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers (Angew. Chem. Int. Ed. 32/2014) (2014) (0)
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water (2019) (0)
Is NO bridge on Pd and Rh(111) ? Relation between vibrational frequency and chemisorption site (1998) (0)
Adsorption and Decomposition of a Lignin beta-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations (2017) (0)
Cover Picture: Titania‐Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ‐Valerolactone Yield (ChemSusChem 9/2015) (2015) (0)
1 Decomposition mechanism of Anisole on Pt ( 111 ) . Combining single crystal experiments and first principle calculations . (2017) (0)
Errata: “Atomic layer etching of metals with anisotropy, specificity, and selectivity” [J. Vac. Sci. Technol. A 38, 043005 (2020)] (2021) (0)
Hydrogenation of butadiene on Pt in realistic hydrogen pressure : mechanistic insights from DFT (2015) (0)
STM tip-dependent image contrast of sulfur on Pt(111) (1993) (0)
Alcohols selective aminations : A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts (2017) (0)
Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory. (2022) (0)
Unravelling the Metastable Nature of the Single Site Tungsten Hydride Metathesis Catalyst Supported on γ-Alumina from First Principles (2019) (0)
Combining Electronic Structure Calculations and Spectroscopy to Unravel the Structure of Grafted Organometallic Complexes (2009) (0)
A Multiscale Kinetic Modeling Investigation of the ORR in a Pt(111) and Pt3Ni(111)-Based PEMFC Cathode (2011) (0)
Rücktitelbild: Impact of Organic Templates on the Selective Formation of Zeolite Oligomers (Angew. Chem. 13/2021) (2021) (0)
Theoretical Study of Models for X2Y2 Zintl Ions (1990) (0)
Physical chemistry of hydrated molecular sieves: Combined study of theoretical and experimental approaches. Understanding and outlooks of hydration mechanism of aluminophosphates (2005) (0)
Directional and selective patterning of EUV absorbers (2021) (0)
Interpretation of STM images: Xe on Cu(110), Eigler atomic switch and Xe writting (2008) (0)

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