| Year |
Citation |
Score |
| 2024 |
Cheng D, Alexandrova AN, Sautet P. H-Induced Restructuring on Cu(111) Triggers CO Electroreduction in an Acidic Electrolyte. The Journal of Physical Chemistry Letters. 1056-1061. PMID 38254259 DOI: 10.1021/acs.jpclett.3c03202 |
0.534 |
|
| 2023 |
Kumari S, Alexandrova AN, Sautet P. Nature of Zirconia on a Copper Inverse Catalyst Under CO Hydrogenation Conditions. Journal of the American Chemical Society. PMID 37977567 DOI: 10.1021/jacs.3c09947 |
0.589 |
|
| 2023 |
Cheng D, Wei Z, Zhang Z, Broekmann P, Alexandrova AN, Sautet P. Restructuring and Activation of Cu (111) under Electrocatalytic Reduction Conditions. Angewandte Chemie (International Ed. in English). e202218575. PMID 36922903 DOI: 10.1002/anie.202218575 |
0.495 |
|
| 2023 |
Zhang Z, Masubuchi T, Sautet P, Anderson SL, Alexandrova AN. Hydrogen Evolution on Electrode-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity. Angewandte Chemie (International Ed. in English). e202218210. PMID 36920979 DOI: 10.1002/anie.202218210 |
0.523 |
|
| 2023 |
Kumari S, Masubuchi T, White HS, Alexandrova A, Anderson SL, Sautet P. Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Pt Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species. Journal of the American Chemical Society. 145: 5834-5845. PMID 36867416 DOI: 10.1021/jacs.2c13063 |
0.539 |
|
| 2022 |
Zhang Z, Wei Z, Sautet P, Alexandrova AN. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. Journal of the American Chemical Society. 144: 19284-19293. PMID 36227161 DOI: 10.1021/jacs.2c06188 |
0.533 |
|
| 2022 |
Lee JD, Miller JB, Shneidman AV, Sun L, Weaver JF, Aizenberg J, Biener J, Boscoboinik JA, Foucher AC, Frenkel AI, van der Hoeven JES, Kozinsky B, Marcella N, Montemore MM, Ngan HT, ... ... Sautet P, et al. Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites. Chemical Reviews. PMID 35254051 DOI: 10.1021/acs.chemrev.1c00967 |
0.316 |
|
| 2021 |
Sumaria V, Sautet P. CO organization at ambient pressure on stepped Pt surfaces: first principles modeling accelerated by neural networks. Chemical Science. 12: 15543-15555. PMID 35003583 DOI: 10.1039/d1sc03827c |
0.308 |
|
| 2021 |
Giannakakis G, Kress P, Duanmu K, Ngan HT, Yan G, Hoffman AS, Qi Z, Trimpalis A, Annamalai L, Ouyang M, Liu J, Eagan N, Biener J, Sokaras D, Flytzani-Stephanopoulos M, ... ... Sautet P, et al. Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst. Journal of the American Chemical Society. PMID 34908398 DOI: 10.1021/jacs.1c09274 |
0.312 |
|
| 2020 |
Lim JS, Vandermause J, Van Spronsen MA, Musaelian A, Xie Y, Sun L, O'Connor CR, Egle T, Molinari N, Florian J, Duanmu K, Madix RJ, Sautet P, Friend CM, Kozinsky B. Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics. Journal of the American Chemical Society. PMID 32791833 DOI: 10.1021/Jacs.0C06401 |
0.308 |
|
| 2020 |
Kersell H, Hooshmand Z, Yan G, Le D, Nguyen H, Eren B, Wu CH, Waluyo I, Hunt A, Nemšák S, Somorjai G, Rahman TS, Sautet P, Salmeron M. CO oxidation mechanisms on CoO-Pt thin films. Journal of the American Chemical Society. PMID 32281380 DOI: 10.1021/Jacs.0C01139 |
0.325 |
|
| 2020 |
Guo H, Sautet P, Alexandrova AN. Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling. The Journal of Physical Chemistry Letters. 3089-3094. PMID 32227852 DOI: 10.1021/Acs.Jpclett.0C00548 |
0.58 |
|
| 2020 |
Sang X, Xia Y, Sautet P, Chang JP. Atomic layer etching of metals with anisotropy, specificity, and selectivity Journal of Vacuum Science and Technology. 38: 43005. DOI: 10.1116/6.0000225 |
0.313 |
|
| 2020 |
Fuhr AS, Alexandrova AN, Sautet P. Stoichiometry-controllable optical defects in CuxIn2−xSy quantum dots for energy harvesting Journal of Materials Chemistry. 8: 12556-12565. DOI: 10.1039/D0Ta03954C |
0.522 |
|
| 2020 |
Shang R, Steinmann SN, Xu B, Sautet P. Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions Catalysis Science & Technology. 10: 1006-1014. DOI: 10.1039/C9Cy01935A |
0.404 |
|
| 2020 |
Bordiga S, Chang S, Chen J, Crudden C, Dey A, Fornasiero P, Gunnoe TB, Jones CW, Linic S, Ma D, Maseras F, Ooi T, Cuenya BR, Sautet P, Scott SL, et al. Excellence versus Diversity? Not an Either/Or Choice Acs Catalysis. 10: 7310-7311. DOI: 10.1021/Acscatal.0C02590 |
0.475 |
|
| 2020 |
Sumaria V, Nguyen L, Tao FF, Sautet P. Optimal packing of CO at high coverage on Pt(100) and Pt(111) surfaces Acs Catalysis. 10: 9533-9544. DOI: 10.1021/Acscatal.0C01971 |
0.376 |
|
| 2020 |
Sun G, Alexandrova AN, Sautet P. Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation Acs Catalysis. 10: 5309-5317. DOI: 10.1021/Acscatal.0C00824 |
0.522 |
|
| 2020 |
Zandkarimi B, Sun G, Halder A, Seifert S, Vajda S, Sautet P, Alexandrova AN. Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight The Journal of Physical Chemistry C. 124: 10057-10066. DOI: 10.1021/Acs.Jpcc.0C02823 |
0.571 |
|
| 2020 |
Sneka-Płatek O, Kaźmierczak K, Jędrzejczyk M, Sautet P, Keller N, Michel C, Ruppert AM. Understanding the influence of the composition of the Ag Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation International Journal of Hydrogen Energy. 45: 17339-17353. DOI: 10.1016/J.Ijhydene.2020.04.180 |
0.324 |
|
| 2019 |
Sun G, Alexandrova AN, Sautet P. Pt cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization. The Journal of Chemical Physics. 151: 194703. PMID 31757161 DOI: 10.1063/1.5129296 |
0.592 |
|
| 2019 |
Tang Y, Asokan C, Xu M, Graham GW, Pan X, Christopher P, Li J, Sautet P. Rh single atoms on TiO dynamically respond to reaction conditions by adapting their site. Nature Communications. 10: 4488. PMID 31582746 DOI: 10.1038/S41467-019-12461-6 |
0.401 |
|
| 2019 |
Sun G, Sautet P. Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks. Journal of Chemical Theory and Computation. 15: 5614-5627. PMID 31465216 DOI: 10.1021/Acs.Jctc.9B00465 |
0.343 |
|
| 2019 |
Réocreux R, Girel É, Clabaut P, Tuel A, Besson M, Chaumonnot A, Cabiac A, Sautet P, Michel C. Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water. Nature Communications. 10: 3139. PMID 31316059 DOI: 10.1038/S41467-019-10981-9 |
0.367 |
|
| 2019 |
Zhang B, Sun G, Ding S, Asakura H, Zhang J, Sautet P, Yan N. Atomically Dispersed Pt1-Polyoxometalate Catalysts: How Does Metal-support Interaction Affect Stability and Hydrogenation Activity? Journal of the American Chemical Society. PMID 31030515 DOI: 10.1021/Jacs.9B00486 |
0.428 |
|
| 2019 |
Steinmann SN, Wei ZY, Sautet P. Theory and experiments join forces to characterize the electrocatalytic interface. Proceedings of the National Academy of Sciences of the United States of America. PMID 30923115 DOI: 10.1073/Pnas.1903412116 |
0.35 |
|
| 2019 |
Yan G, Waehler T, Schuster R, Schwarz M, Hohner C, Werner K, Libuda J, Sautet P. Water on Oxide Surfaces: A Triaqua Surface Coordination Complex on CoO4(111). Journal of the American Chemical Society. PMID 30896177 DOI: 10.1021/Jacs.9B00898 |
0.406 |
|
| 2019 |
Paul J, Sautet P. Density-functional periodic study of the adsorption of hydrogen on a palladium (111) surface. Physical Review. B, Condensed Matter. 53: 8015-8027. PMID 9982258 DOI: 10.1103/Physrevb.53.8015 |
0.388 |
|
| 2019 |
Luneau M, Shirman T, Foucher AC, Duanmu K, Verbart DM, Sautet P, Stach EA, Aizenberg J, Madix RJ, Friend CM. Achieving High Selectivity for Alkyne Hydrogenation at High Conversions with Compositionally Optimized PdAu Nanoparticle Catalysts in Raspberry Colloid-Templated SiO2 Acs Catalysis. 10: 441-450. DOI: 10.1021/Acscatal.9B04243 |
0.359 |
|
| 2019 |
Gu Q, Sautet P, Michel C. Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water” Acs Catalysis. 9: 6541-6542. DOI: 10.1021/Acscatal.9B02367 |
0.315 |
|
| 2019 |
Yan G, Sautet P. Surface Structure of Co3O4 (111) under Reactive Gas-Phase Environments Acs Catalysis. 9: 6380-6392. DOI: 10.1021/Acscatal.9B01485 |
0.392 |
|
| 2019 |
Chen W, Sun L, Kozinsky B, Friend CM, Kaxiras E, Sautet P, Madix RJ. Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation The Journal of Physical Chemistry C. 124: 1429-1437. DOI: 10.1021/Acs.Jpcc.9B10017 |
0.305 |
|
| 2019 |
Réocreux R, Michel C, Fleurat-Lessard P, Sautet P, Steinmann SN. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface Journal of Physical Chemistry C. 123: 28828-28835. DOI: 10.1021/Acs.Jpcc.9B09863 |
0.376 |
|
| 2019 |
Lim JS, Molinari N, Duanmu K, Sautet P, Kozinsky B. Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts Journal of Physical Chemistry C. 123: 16332-16344. DOI: 10.1021/Acs.Jpcc.9B04863 |
0.414 |
|
| 2019 |
Mom RV, Melissen STAG, Sautet P, Frenken JWM, Steinmann SN, Groot IMN. The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar The Journal of Physical Chemistry C. 123: 12382-12389. DOI: 10.1021/Acs.Jpcc.9B03045 |
0.319 |
|
| 2019 |
Calle-Vallejo F, Morais RFd, Illas F, Loffreda D, Sautet P. Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles Journal of Physical Chemistry C. 123: 5578-5582. DOI: 10.1021/Acs.Jpcc.9B01211 |
0.35 |
|
| 2019 |
Fuhr AS, Sautet P, Alexandrova AN. Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities The Journal of Physical Chemistry C. 123: 5705-5713. DOI: 10.1021/Acs.Jpcc.8B12023 |
0.523 |
|
| 2019 |
Joubert J, Delbecq F, Sautet P. Unravelling the Metastable Nature of the Single Site Tungsten Hydride Metathesis Catalyst Supported on γ-Alumina from First Principles Journal of Physical Chemistry C. 123: 1226-1234. DOI: 10.1021/Acs.Jpcc.8B09876 |
0.437 |
|
| 2019 |
Azzam SA, Alshafei FH, López-Ausens T, Ghosh R, Biswas AN, Sautet P, Prikhodko S, Simonetti DA. Effects of Morphology and Surface Properties of Copper Oxide on the Removal of Hydrogen Sulfide from Gaseous Streams Industrial & Engineering Chemistry Research. 58: 18836-18847. DOI: 10.1021/Acs.Iecr.9B03975 |
0.341 |
|
| 2019 |
Zhao W, Chizallet C, Sautet P, Raybaud P. Dehydrogenation mechanisms of methyl-cyclohexane on γ-Al2O3 supported Pt13: Impact of cluster ductility Journal of Catalysis. 370: 118-129. DOI: 10.1016/J.Jcat.2018.12.004 |
0.396 |
|
| 2019 |
Zhai H, Sautet P, Alexandrova AN. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt
7
H
10
CH
3
on α‐Al
2
O
3 Chemcatchem. 12: 762-770. DOI: 10.1002/Cctc.201901830 |
0.555 |
|
| 2018 |
Gannouni A, Michel C, Delbecq F, Zina MS, Sautet P. DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41. Physical Chemistry Chemical Physics : Pccp. PMID 30264067 DOI: 10.1039/C8Cp04178D |
0.338 |
|
| 2018 |
Chan KW, Lam E, D'Anna V, Allouche F, Michel C, Safonova O, Sautet P, Copéret C. C-H Activation and Proton Transfer Initiate Alkene Metathesis Activity of Tungsten (IV)-Oxo Complex. Journal of the American Chemical Society. PMID 30110534 DOI: 10.1021/Jacs.8B06603 |
0.521 |
|
| 2018 |
Payard PA, Gu Q, Guo W, Wang Q, Corbet M, Michel C, Sautet P, Grimaud L, Wischert R, Pera-Titus M. Direct Amination of Alcohols Catalyzed by Aluminum Triflate: an Experimental and Computational Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29882367 DOI: 10.1002/Chem.201801492 |
0.368 |
|
| 2018 |
Steinmann SN, Ferreira de Morais R, Götz AW, Fleurat-Lessard P, Iannuzzi M, Sautet P, Michel C. A Force Field for Water over Pt(111): Development, Assessment and Comparison. Journal of Chemical Theory and Computation. PMID 29660272 DOI: 10.1021/Acs.Jctc.7B01177 |
0.339 |
|
| 2018 |
Sun G, Sautet P. Meta-stable structures in cluster catalysis from first-principles: Structural ensemble in reaction conditions and meta-stability triggered reactivity. Journal of the American Chemical Society. PMID 29424224 DOI: 10.1021/Jacs.7B11239 |
0.377 |
|
| 2018 |
Thomas JC, Goronzy DP, Serino AC, Auluck HS, Irving OR, Jimenez-Izal E, Deirmenjian J, Machacek J, Sautet P, Alexandrova AN, Base T, Weiss PS. Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. Acs Nano. PMID 29393628 DOI: 10.1021/Acsnano.7B09011 |
0.542 |
|
| 2018 |
Qureshi M, Garcia-Esparza AT, Shinagawa T, Sautet P, Bahers TL, Takanabe K. Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis Sustainable Energy and Fuels. 2: 2044-2052. DOI: 10.1039/C8Se00272J |
0.302 |
|
| 2018 |
Ruppert AM, Jędrzejczyk M, Potrzebowska N, Kaźmierczak K, Brzezińska M, Sneka-Płatek O, Sautet P, Keller N, Michel C, Grams J. Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source Catalysis Science & Technology. 8: 4318-4331. DOI: 10.1039/C8Cy00462E |
0.416 |
|
| 2018 |
Dumon AS, Wang T, Ibañez J, Tomer A, Yan Z, Wischert R, Sautet P, Pera-Titus M, Michel C. Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates Catalysis Science & Technology. 8: 611-621. DOI: 10.1039/C7Cy02208E |
0.368 |
|
| 2018 |
Gu Q, Sautet P, Michel C. Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water Acs Catalysis. 8: 11716-11721. DOI: 10.1021/Acscatal.8B03494 |
0.371 |
|
| 2018 |
Vignola E, Steinmann SN, Farra AA, Vandegehuchte BD, Curulla D, Sautet P. Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium Acs Catalysis. 8: 1662-1671. DOI: 10.1021/Acscatal.7B03752 |
0.385 |
|
| 2018 |
van Spronsen MA, Daunmu K, O’Connor CR, Egle T, Kersell H, Oliver-Meseguer J, Salmeron MB, Madix RJ, Sautet P, Friend CM. Dynamics of Surface Alloys: Rearrangement of Pd/Ag(111) Induced by CO and O2 The Journal of Physical Chemistry C. 123: 8312-8323. DOI: 10.1021/Acs.Jpcc.8B08849 |
0.307 |
|
| 2018 |
Vignola E, Steinmann SN, Mapihan KL, Vandegehuchte BD, Curulla D, Sautet P. Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations Journal of Physical Chemistry C. 122: 15456-15463. DOI: 10.1021/Acs.Jpcc.8B04108 |
0.417 |
|
| 2018 |
Monyoncho EA, Steinmann SN, Sautet P, Baranova EA, Michel C. Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction Electrochimica Acta. 274: 274-278. DOI: 10.1016/J.Electacta.2018.04.102 |
0.366 |
|
| 2017 |
Vignola E, Steinmann SN, Vandegehuchte BD, Curulla D, Stamatakis M, Sautet P. A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers. The Journal of Chemical Physics. 147: 054106. PMID 28789555 DOI: 10.1063/1.4985890 |
0.366 |
|
| 2017 |
Gannouni A, Delbecq F, Saïd Zina M, Sautet P. Oxidation of Methane to Methanol over Single Site Palladium Oxide Species on Silica: A Mechanistic view from DFT. The Journal of Physical Chemistry. A. 121: 5500-5508. PMID 28678498 DOI: 10.1021/Acs.Jpca.7B01509 |
0.397 |
|
| 2017 |
Steinmann SN, Fleurat-Lessard P, Götz AW, Michel C, Ferreira de Morais R, Sautet P. Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces". Journal of Computational Chemistry. PMID 28675454 DOI: 10.1002/Jcc.24861 |
0.315 |
|
| 2017 |
Calle-Vallejo F, Pohl MD, Reinisch D, Loffreda D, Sautet P, Bandarenka AS. Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction. Chemical Science. 8: 2283-2289. PMID 28451330 DOI: 10.1039/C6Sc04788B |
0.691 |
|
| 2017 |
Wang T, Yan Z, Michel C, Pera-Titus M, Sautet P. Trends and Control in the Nitridation of Transition-Metal Surfaces Acs Catalysis. 8: 63-68. DOI: 10.1021/Acscatal.7B02096 |
0.388 |
|
| 2017 |
Wang P, Steinmann SN, Fu G, Michel C, Sautet P. Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111) Acs Catalysis. 7: 1955-1959. DOI: 10.1021/Acscatal.6B03544 |
0.419 |
|
| 2017 |
Gu GH, Schweitzer B, Michel C, Steinmann SN, Sautet P, Vlachos DG. Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111) The Journal of Physical Chemistry C. 121: 21510-21519. DOI: 10.1021/Acs.Jpcc.7B07340 |
0.336 |
|
| 2017 |
Gautier S, Sautet P. Coadsorption of Butadiene and Hydrogen on the (111) Surfaces of Pt and Pt2Sn Surface Alloy: Understanding the Cohabitation from First-Principles Calculations Journal of Physical Chemistry C. 121: 25152-25163. DOI: 10.1021/Acs.Jpcc.7B07177 |
0.473 |
|
| 2017 |
Hamou CAO, Réocreux R, Sautet P, Michel C, Giorgi JB. Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations Journal of Physical Chemistry C. 121: 9889-9900. DOI: 10.1021/Acs.Jpcc.7B01099 |
0.414 |
|
| 2017 |
Baqais AAA, Curutchet A, Ziani A, Ahsaine HA, Sautet P, Takanabe K, Bahers TL. Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties Chemistry of Materials. 29: 8679-8689. DOI: 10.1021/Acs.Chemmater.7B02664 |
0.309 |
|
| 2017 |
Göltl F, Müller P, Uchupalanun P, Sautet P, Hermans I. Developing a Descriptor-Based Approach for CO and NO Adsorption Strength to Transition Metal Sites in Zeolites Chemistry of Materials. 29: 6434-6444. DOI: 10.1021/Acs.Chemmater.7B01860 |
0.337 |
|
| 2017 |
Aloui A, Delbecq F, Bellefon CD, Sautet P. Understanding the influence of hydrogen pressure on the enantioselectivity of hydrogenation: A combined theory-experiment approach Journal of Organometallic Chemistry. 90-99. DOI: 10.1016/J.Jorganchem.2017.02.034 |
0.344 |
|
| 2017 |
Rodier J, D'Anna V, Ritter N, Dalicieux S, Sautet P, Pascault J, Rousseau A, Fleury E. Isosorbide telechelic bio-based oligomers Journal of Polymer Science Part A. 55: 2178-2189. DOI: 10.1002/Pola.28603 |
0.31 |
|
| 2016 |
Steinmann SN, Sautet P, Michel C. Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. Physical Chemistry Chemical Physics : Pccp. PMID 27841404 DOI: 10.1039/C6Cp04094B |
0.355 |
|
| 2016 |
de Morais RF, Kerber T, Calle-Vallejo F, Sautet P, Loffreda D. Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt Immersed in Water. Small (Weinheim An Der Bergstrasse, Germany). 12: 5312-5319. PMID 27531424 DOI: 10.1002/Smll.201601307 |
0.666 |
|
| 2016 |
Réocreux R, Huynh M, Michel C, Sautet P. Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors. The Journal of Physical Chemistry Letters. 2074-2079. PMID 27206155 DOI: 10.1021/Acs.Jpclett.6B00612 |
0.411 |
|
| 2016 |
Valla M, Wischert R, Comas-Vives A, Conley MP, Verel R, Copéret C, Sautet P. The Role of Tri-Coordinate Al-Sites in CH3ReO3/Al2O3 Olefin Metathesis Catalysts. Journal of the American Chemical Society. PMID 27140286 DOI: 10.1021/Jacs.6B00447 |
0.557 |
|
| 2016 |
Ruppert AM, Jędrzejczyk M, Sneka-Płatek O, Keller N, Dumon AS, Michel C, Sautet P, Grams J. Ru catalysts for levulinic acid hydrogenation with formic acid as a hydrogen source Green Chemistry. 18: 2014-2028. DOI: 10.1039/C5Gc02200B |
0.374 |
|
| 2016 |
Göltl F, Michel C, Andrikopoulos PC, Love AM, Hafner J, Hermans I, Sautet P. Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites Acs Catalysis. 6: 8404-8409. DOI: 10.1021/Acscatal.6B02640 |
0.36 |
|
| 2016 |
Réocreux R, Hamou CAO, Michel C, Giorgi JB, Sautet P. Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations Acs Catalysis. 6: 8166-8178. DOI: 10.1021/Acscatal.6B02253 |
0.412 |
|
| 2016 |
Morais RFd, Franco AA, Sautet P, Loffreda D. How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation? Acs Catalysis. 6: 5641-5650. DOI: 10.1021/Acscatal.6B00842 |
0.402 |
|
| 2016 |
Nurlaela E, Wang H, Shinagawa T, Flanagan S, Ould-Chikh S, Qureshi M, Mics Z, Sautet P, Le Bahers T, Cánovas E, Bonn M, Takanabe K. Enhanced Kinetics of Hole Transfer and Electrocatalysis during Photocatalytic Oxygen Evolution by Cocatalyst Tuning Acs Catalysis. 6: 4117-4126. DOI: 10.1021/Acscatal.6B00508 |
0.325 |
|
| 2016 |
Monyoncho EA, Steinmann SN, Michel C, Baranova EA, Woo TK, Sautet P. 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? Acs Catalysis. 6: 4894-4906. DOI: 10.1021/Acscatal.6B00289 |
0.343 |
|
| 2016 |
Vignola E, Steinmann SN, Vandegehuchte BD, Curulla D, Sautet P. C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling Journal of Physical Chemistry C. 120: 26320-26327. DOI: 10.1021/Acs.Jpcc.6B08524 |
0.411 |
|
| 2016 |
D'Anna V, Norsic S, Gajan D, Sanders K, Pell AJ, Lesage A, Monteil V, Copéret C, Pintacuda G, Sautet P. Structural Characterization of the EtOH-TiCl4-MgCl2 Ziegler-Natta Precatalyst Journal of Physical Chemistry C. 120: 18075-18087. DOI: 10.1021/Acs.Jpcc.6B05313 |
0.734 |
|
| 2016 |
Steinmann SN, Sautet P. Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment Journal of Physical Chemistry C. 120: 5619-5623. DOI: 10.1021/Acs.Jpcc.6B01938 |
0.345 |
|
| 2016 |
Steinmann SN, Michel C, Schwiedernoch R, Wu M, Sautet P. Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts Journal of Catalysis. 343: 240-247. DOI: 10.1016/J.Jcat.2016.01.008 |
0.375 |
|
| 2015 |
Comas-Vives A, Valla M, Copéret C, Sautet P. Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon-Carbon Bond Formation upon Dimethyl Ether Activation on Alumina. Acs Central Science. 1: 313-9. PMID 27162986 DOI: 10.1021/Acscentsci.5B00226 |
0.521 |
|
| 2015 |
Gautier S, Steinmann SN, Michel C, Fleurat-Lessard P, Sautet P. Molecular adsorption at Pt(111). How accurate are DFT functionals? Physical Chemistry Chemical Physics : Pccp. 17: 28921-30. PMID 26455444 DOI: 10.1039/C5Cp04534G |
0.396 |
|
| 2015 |
Calle-Vallejo F, Tymoczko J, Colic V, Vu QH, Pohl MD, Morgenstern K, Loffreda D, Sautet P, Schuhmann W, Bandarenka AS. Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors. Science (New York, N.Y.). 350: 185-9. PMID 26450207 DOI: 10.1126/Science.Aab3501 |
0.702 |
|
| 2015 |
Kerber RN, Kerber T, Rozanska X, Delbecq F, Sautet P. Grafting trimethylaluminum and its halogen derivatives on silica: general trends for (27)Al SS-NMR response from first principles calculations. Physical Chemistry Chemical Physics : Pccp. 17: 26937-45. PMID 26403260 DOI: 10.1039/C5Cp04109K |
0.345 |
|
| 2015 |
Göltl F, Sautet P, Hermans I. Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites? Angewandte Chemie (International Ed. in English). 54: 7799-804. PMID 25966680 DOI: 10.1002/Anie.201501942 |
0.359 |
|
| 2015 |
Steinmann SN, Michel C, Schwiedernoch R, Sautet P. Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches. Physical Chemistry Chemical Physics : Pccp. 17: 13949-63. PMID 25947073 DOI: 10.1039/C5Cp00946D |
0.321 |
|
| 2015 |
Calle-Vallejo F, Loffreda D, Koper MT, Sautet P. Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers. Nature Chemistry. 7: 403-10. PMID 25901818 DOI: 10.1038/Nchem.2226 |
0.749 |
|
| 2015 |
de Morais RF, Franco AA, Sautet P, Loffreda D. Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst. Physical Chemistry Chemical Physics : Pccp. 17: 11392-400. PMID 25848757 DOI: 10.1039/C4Cp03755C |
0.42 |
|
| 2015 |
Ruppert AM, Grams J, Jędrzejczyk M, Matras-Michalska J, Keller N, Ostojska K, Sautet P. Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ-Valerolactone Yield. Chemsuschem. 8: 1538-47. PMID 25641864 DOI: 10.1002/Cssc.201403332 |
0.384 |
|
| 2015 |
Comas-Vives A, Schwarzwälder M, Copéret C, Sautet P. Carbon–Carbon Bond Formation by Activation of CH3F on Alumina Journal of Physical Chemistry C. 119: 7156-7163. DOI: 10.1021/Jp512598P |
0.569 |
|
| 2015 |
Lwin S, Keturakis C, Handzlik J, Sautet P, Li Y, Frenkel AI, Wachs IE. Surface ReOx sites on Al2O3 and their molecular structure-reactivity relationships for olefin metathesis Acs Catalysis. 5: 1432-1444. DOI: 10.1021/Cs5016518 |
0.421 |
|
| 2015 |
Morais RFd, Franco AA, Sautet P, Loffreda D. Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111) Acs Catalysis. 5: 1068-1077. DOI: 10.1021/Cs5012525 |
0.413 |
|
| 2015 |
Andrikopoulos PC, Michel C, Chouzier S, Sautet P. In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage Acs Catalysis. 5: 2490-2499. DOI: 10.1021/Cs500996K |
0.368 |
|
| 2015 |
Zaffran J, Michel C, Delbecq F, Sautet P. Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals Journal of Physical Chemistry C. 119: 12988-12998. DOI: 10.1021/Acs.Jpcc.5B01703 |
0.332 |
|
| 2015 |
Bhunia MK, Melissen S, Parida MR, Sarawade P, Basset JM, Anjum DH, Mohammed OF, Sautet P, Le Bahers T, Takanabe K. Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity Chemistry of Materials. 27: 8237-8247. DOI: 10.1021/Acs.Chemmater.5B02974 |
0.327 |
|
| 2015 |
Göltl F, Sautet P, Hermans I. The impact of finite temperature on the coordination of Cu cations in the zeolite SSZ-13 Catalysis Today. DOI: 10.1016/J.Cattod.2015.10.028 |
0.336 |
|
| 2015 |
Ruppert AM, Grams J, Jędrzejczyk M, Matras‐Michalska J, Keller N, Ostojska K, Sautet P. Cover Picture: Titania‐Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ‐Valerolactone Yield (ChemSusChem 9/2015) Chemsuschem. 8: 1495-1495. DOI: 10.1002/Cssc.201500304 |
0.336 |
|
| 2014 |
Calle-Vallejo F, Sautet P, Loffreda D. Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis. The Journal of Physical Chemistry Letters. 5: 3120-4. PMID 26276322 DOI: 10.1021/Jz501263E |
0.678 |
|
| 2014 |
Harb M, Sautet P, Nurlaela E, Raybaud P, Cavallo L, Domen K, Basset JM, Takanabe K. Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint. Physical Chemistry Chemical Physics : Pccp. 16: 20548-60. PMID 25148446 DOI: 10.1039/C4Cp03594A |
0.318 |
|
| 2014 |
Michel C, Zaffran J, Ruppert AM, Matras-Michalska J, Jędrzejczyk M, Grams J, Sautet P. Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone. Chemical Communications (Cambridge, England). 50: 12450-3. PMID 24980805 DOI: 10.1039/C4Cc04401K |
0.375 |
|
| 2014 |
Calle-Vallejo F, Martínez JI, García-Lastra JM, Sautet P, Loffreda D. Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers. Angewandte Chemie (International Ed. in English). 53: 8316-9. PMID 24919964 DOI: 10.1002/Anie.201402958 |
0.722 |
|
| 2014 |
Atmane KA, Michel C, Piquemal JY, Sautet P, Beaunier P, Giraud M, Sicard M, Nowak S, Losno R, Viau G. Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back. Nanoscale. 6: 2682-92. PMID 24448646 DOI: 10.1039/C3Nr03686C |
0.308 |
|
| 2014 |
Göltl F, Sautet P. 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 Journal of Chemical Physics. 140: 154105. DOI: 10.1063/1.4871085 |
0.313 |
|
| 2014 |
Guo W, Michel C, Schwiedernoch R, Wischert R, Xu X, Sautet P. Formation of Acrylates from Ethylene and CO2on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach Organometallics. 33: 6369-6380. DOI: 10.1021/Om5006808 |
0.306 |
|
| 2014 |
Wischert R, Florian PA, Copéret C, Massiot D, Sautet P. Visibility of Al surface sites of γ-alumina Journal of Physical Chemistry C. 118: 15292-15299. DOI: 10.1021/Jp503277M |
0.534 |
|
| 2014 |
Göltl F, Houriez C, Guitou M, Chambaud G, Sautet P. Importance of a Nonlocal Description of Electron–Electron Interactions in Modeling the Dissociative Adsorption of H2 on Cu(100) Journal of Physical Chemistry C. 118: 5374-5382. DOI: 10.1021/Jp4118634 |
0.393 |
|
| 2014 |
Petitjean H, Guesmi H, Lauron-Pernot H, Costentin G, Loffreda D, Sautet P, Delbecq F. How surface hydroxyls enhance MgO reactivity in basic catalysis: The case of methylbutynol conversion Acs Catalysis. 4: 4004-4014. DOI: 10.1021/Cs5010807 |
0.426 |
|
| 2014 |
Jiang T, Göltl F, Bulo RE, Sautet P. Effect of Temperature on the Adsorption of Short Alkanes in the Zeolite SSZ-13—Adapting Adsorption Isotherms to Microporous Materials Acs Catalysis. 4: 2351-2358. DOI: 10.1021/Cs500189V |
0.341 |
|
| 2014 |
Zaffran J, Michel C, Auneau F, Delbecq F, Sautet P. Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity Acs Catalysis. 4: 464-468. DOI: 10.1021/Cs4010503 |
0.358 |
|
| 2014 |
Nurlaela E, Ould-Chikh S, Harb M, Del Gobbo S, Aouine M, Puzenat E, Sautet P, Domen K, Basset JM, Takanabe K. Critical role of the semiconductor-electrolyte interface in photocatalytic performance for water-splitting reactions using Ta3N5 particles Chemistry of Materials. 26: 4812-4825. DOI: 10.1021/Cm502015Q |
0.391 |
|
| 2014 |
Kermagoret A, Kerber RN, Conley MP, Callens E, Florian P, Massiot D, Delbecq F, Rozanska X, Copéret C, Sautet P. 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 Journal of Catalysis. 313: 46-54. DOI: 10.1016/J.Jcat.2014.02.006 |
0.589 |
|
| 2013 |
Kermagoret A, Kerber RN, Conley MP, Callens E, Florian P, Massiot D, Copéret C, Delbecq F, Rozanska X, Sautet P. Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum. Dalton Transactions (Cambridge, England : 2003). 42: 12681-7. PMID 23715288 DOI: 10.1039/C3Dt51005K |
0.527 |
|
| 2013 |
Kerber T, Kerber RN, Rozanska X, Sautet P, Fleurat-Lessard P. QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface. Journal of Computational Chemistry. 34: 1155-63. PMID 23345191 DOI: 10.1002/Jcc.23225 |
0.385 |
|
| 2013 |
Göltl F, Bulo RE, Hafner J, Sautet P. What makes copper-exchanged SSZ-13 zeolite efficient at cleaning car exhaust gases? Journal of Physical Chemistry Letters. 4: 2244-2249. DOI: 10.1021/Jz400817C |
0.389 |
|
| 2013 |
Harb M, Masih D, Ould-Chikh S, Sautet P, Basset JM, Takanabe K. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations Journal of Physical Chemistry C. 117: 17477-17484. DOI: 10.1021/Jp405995W |
0.301 |
|
| 2013 |
Torres D, Cinquini F, Sautet P. 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 Journal of Physical Chemistry C. 117: 11059-11065. DOI: 10.1021/Jp400059M |
0.361 |
|
| 2013 |
Grau E, Lesage A, Norsic S, Copéret C, Monteil V, Sautet P. Tetrahydrofuran in TiCl4/THF/MgCl2: A non-innocent ligand for supported Ziegler-Natta polymerization catalysts Acs Catalysis. 3: 52-56. DOI: 10.1021/Cs300764H |
0.795 |
|
| 2013 |
Raybaud P, Chizallet C, Mager-Maury C, Digne M, Toulhoat H, Sautet P. From γ-alumina to supported platinum nanoclusters in reforming conditions: 10 years of DFT modeling and beyond Journal of Catalysis. 308: 328-340. DOI: 10.1016/J.Jcat.2013.08.015 |
0.357 |
|
| 2013 |
Loffreda D, Michel C, Delbecq F, Sautet P. Tuning catalytic reactivity on metal surfaces: Insights from DFT Journal of Catalysis. 308: 374-385. DOI: 10.1016/J.Jcat.2013.08.011 |
0.46 |
|
| 2012 |
Fu G, Xu X, Sautet P. Vanadium distribution in four-component Mo-V-Te-Nb mixed-oxide catalysts from first principles: how to explore the numerous configurations? Angewandte Chemie (International Ed. in English). 51: 12854-8. PMID 23169701 DOI: 10.1002/Anie.201207638 |
0.309 |
|
| 2012 |
Raybaud P, Chizallet C, Toulhoat H, Sautet P. 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. Physical Chemistry Chemical Physics. 14: 16773-16774. PMID 23138473 DOI: 10.1039/C2Cp43050A |
0.344 |
|
| 2012 |
Michel C, Göltl F, Sautet P. Early stages of water/hydroxyl phase generation at transition metal surfaces--synergetic adsorption and O-H bond dissociation assistance. Physical Chemistry Chemical Physics : Pccp. 14: 15286-90. PMID 23052096 DOI: 10.1039/C2Cp43014B |
0.394 |
|
| 2012 |
Wischert R, Laurent P, Copéret C, Delbecq F, Sautet P. γ-Alumina: the essential and unexpected role of water for the structure, stability, and reactivity of "defect" sites. Journal of the American Chemical Society. 134: 14430-49. PMID 22862142 DOI: 10.1021/Ja3042383 |
0.545 |
|
| 2012 |
Kerber RN, Kermagoret A, Callens E, Florian P, Massiot D, Lesage A, Copéret C, Delbecq F, Rozanska X, Sautet P. 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. Journal of the American Chemical Society. 134: 6767-75. PMID 22440230 DOI: 10.1021/Ja3008566 |
0.559 |
|
| 2012 |
Trinh TT, Rozanska X, Delbecq F, Sautet P. The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template. Physical Chemistry Chemical Physics : Pccp. 14: 3369-80. PMID 22297854 DOI: 10.1039/C2Cp23370C |
0.307 |
|
| 2012 |
Delgado M, Delbecq F, Santini CC, Lefebvre F, Norsic S, Putaj P, Sautet P, Basset JM. Evolution of structure and of grafting properties of β-alumina with pretreatment temperature Journal of Physical Chemistry C. 116: 834-843. DOI: 10.1021/Jp208709X |
0.363 |
|
| 2012 |
Mager-Maury C, Chizallet C, Sautet P, Raybaud P. Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study Acs Catalysis. 2: 1346-1357. DOI: 10.1021/Cs300178Y |
0.379 |
|
| 2012 |
Auneau F, Arani LS, Besson M, Djakovitch L, Michel C, Delbecq F, Sautet P, Pinel C. Heterogeneous Transformation of Glycerol to Lactic Acid Topics in Catalysis. 55: 474-479. DOI: 10.1007/S11244-012-9823-1 |
0.333 |
|
| 2012 |
Armbrüster M, Behrens M, Cinquini F, Föttinger K, Grin Y, Haghofer A, Klötzer B, Knop-Gericke A, Lorenz H, Ota A, Penner S, Prinz J, Rameshan C, Révay Z, Rosenthal D, ... ... Sautet P, et al. How to Control the Selectivity of Palladium-based Catalysts in Hydrogenation Reactions: The Role of Subsurface Chemistry Chemcatchem. 4: 1048-1063. DOI: 10.1002/Cctc.201200100 |
0.423 |
|
| 2012 |
Fu G, Xu X, Sautet P. 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) Angewandte Chemie. 51: 12630-12630. DOI: 10.1002/Anie.201209050 |
0.321 |
|
| 2012 |
Fu G, Xu X, Sautet P. 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) Angewandte Chemie. 124: 12800-12800. DOI: 10.1002/Ange.201209050 |
0.319 |
|
| 2011 |
Auneau F, Michel C, Delbecq F, Pinel C, Sautet P. Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 14288-99. PMID 22069214 DOI: 10.1002/Chem.201101318 |
0.42 |
|
| 2011 |
Dumont E, Michel C, Sautet P. Unraveling gold(I)-specific action towards peptidic disulfide cleavage: a DFT investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2596-2603. PMID 22043500 DOI: 10.1002/Cphc.201100336 |
0.336 |
|
| 2011 |
Rozanska X, Sautet P, Delbecq F, Lefebvre F, Borshch S, Chermette H, Basset JM, Grinenval E. Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT. Physical Chemistry Chemical Physics : Pccp. 13: 15955-9. PMID 21829805 DOI: 10.1039/C1Cp21171D |
0.393 |
|
| 2011 |
Garrec J, Sautet P, Fleurat-Lessard P. Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals? Journal of Physical Chemistry B. 115: 8545-8558. PMID 21667951 DOI: 10.1021/Jp200565W |
0.317 |
|
| 2011 |
Wischert R, Copéret C, Delbecq F, Sautet P. Optimal water coverage on alumina: a key to generate Lewis acid-base pairs that are reactive towards the C-H bond activation of methane. Angewandte Chemie (International Ed. in English). 50: 3202-5. PMID 21432952 DOI: 10.1002/Anie.201006794 |
0.483 |
|
| 2011 |
Wischert R, Copéret C, Delbecq F, Sautet P. Dinitrogen: a selective probe for tri-coordinate Al "defect" sites on alumina. Chemical Communications (Cambridge, England). 47: 4890-2. PMID 21416067 DOI: 10.1039/C1Cc10623F |
0.475 |
|
| 2011 |
Haubrich J, Loffreda D, Delbecq F, Sautet P, Jugnet Y, Krupski A, Becker C, Wandelt K. Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst Physical Chemistry Chemical Physics. 13: 6000-6009. PMID 21344078 DOI: 10.1039/C0Cp02428G |
0.412 |
|
| 2011 |
Laref S, Li Y, Bocquet ML, Delbecq F, Sautet P, Loffreda D. Nature of adhesion of condensed organic films on platinum by first-principles simulations. Physical Chemistry Chemical Physics : Pccp. 13: 11827-37. PMID 21344076 DOI: 10.1039/C0Cp02285C |
0.354 |
|
| 2011 |
Coll D, Delbecq F, Aray Y, Sautet P. Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles. Physical Chemistry Chemical Physics : Pccp. 13: 1448-56. PMID 21107469 DOI: 10.1039/C0Cp00858C |
0.415 |
|
| 2011 |
Delgado M, Santini CC, Delbecq F, Baudouin A, De Mallmann A, Prestipino C, Norsic S, Sautet P, Basset JM. Characterization of surface hydride hafnium complexes on alumina by a combination of experiments and DFT calculations Journal of Physical Chemistry C. 115: 6757-6763. DOI: 10.1021/Jp200111X |
0.379 |
|
| 2011 |
Michel C, Auneau F, Delbecq F, Sautet P. C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors Acs Catalysis. 1: 1430-1440. DOI: 10.1021/Cs200370G |
0.341 |
|
| 2011 |
Morais RFd, Sautet P, Loffreda D, Franco AA. 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 Electrochimica Acta. 56: 10842-10856. DOI: 10.1016/J.Electacta.2011.05.109 |
0.396 |
|
| 2011 |
Mager‐Maury C, Bonnard G, Chizallet C, Sautet P, Raybaud P. H2‐Induced Reconstruction of Supported Pt Clusters: Metal–Support Interaction versus Surface Hydride Chemcatchem. 3: 200-207. DOI: 10.1002/Cctc.201000324 |
0.439 |
|
| 2011 |
Wischert R, Copéret C, Delbecq F, Sautet P. 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) Angewandte Chemie. 50: 3324-3324. DOI: 10.1002/Anie.201101595 |
0.476 |
|
| 2011 |
Wischert R, Copéret C, Delbecq F, Sautet P. 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) Angewandte Chemie. 123: 3382-3382. DOI: 10.1002/Ange.201101595 |
0.476 |
|
| 2010 |
Rozanska X, Delbecq F, Sautet P. Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation. Physical Chemistry Chemical Physics : Pccp. 12: 14930-40. PMID 20953474 DOI: 10.1039/C0Cp00287A |
0.366 |
|
| 2010 |
de Smit E, Cinquini F, Beale AM, Safonova OV, van Beek W, Sautet P, Weckhuysen BM. Stability and reactivity of ϵ-χ-θ iron carbide catalyst phases in Fischer-Tropsch synthesis: controlling μ(C). Journal of the American Chemical Society. 132: 14928-41. PMID 20925335 DOI: 10.1021/Ja105853Q |
0.326 |
|
| 2010 |
Sautet P, Delbecq F. Catalysis and surface organometallic chemistry: a view from theory and simulations. Chemical Reviews. 110: 1788-806. PMID 19873968 DOI: 10.1021/Cr900295B |
0.318 |
|
| 2010 |
Delbecq F, Loffreda D, Sautet P. Heterogeneous Catalytic Hydrogenation: Is Double Bond/Surface Coordination Necessary? Journal of Physical Chemistry Letters. 1: 323-326. DOI: 10.1021/Jz900159Q |
0.389 |
|
| 2010 |
Teschner D, Borsodi J, Kis Z, Szentmiklósi L, Révay Z, Knop-Gericke A, Schlögl R, Torres D, Sautet P. Role of Hydrogen Species in Palladium-Catalyzed Alkyne Hydrogenation The Journal of Physical Chemistry C. 114: 2293-2299. DOI: 10.1021/Jp9103799 |
0.389 |
|
| 2010 |
Petitjean H, Tarasov K, Delbecq F, Sautet P, Krafft JM, Bazin P, Paganini MC, Giamello E, Che M, Lauron-Pernot H, Costentin G. Quantitative investigation of MgO Brønsted Basicity: DFT, IR, and calorimetry study of methanol adsorption Journal of Physical Chemistry C. 114: 3008-3016. DOI: 10.1021/Jp909354P |
0.418 |
|
| 2010 |
Haubrich J, Loffreda D, Delbecq F, Sautet P, Jugnet Y, Becker C, Wandelt K. Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength Journal of Physical Chemistry C. 114: 1073-1084. DOI: 10.1021/Jp908353P |
0.417 |
|
| 2010 |
Grinenval E, Rozanska X, Baudouin A, Berrier E, Delbecq F, Sautet P, Basset JM, Lefebvre F. Controlled interactions between anhydrous keggin-type heteropolyacids and silica support: Preparation and characterization of well-defined silica-supported polyoxometalate species Journal of Physical Chemistry C. 114: 19024-19034. DOI: 10.1021/Jp107317S |
0.387 |
|
| 2010 |
Delgado M, Santini CC, Delbecq F, Wischert R, Le Guennic B, Tosin G, Spitz R, Basset JM, Sautet P. Alumina as a simultaneous support and CO catalyst: Cationic hafnium complex evidenced by experimental and DFT analyses Journal of Physical Chemistry C. 114: 18516-18528. DOI: 10.1021/Jp104999N |
0.654 |
|
| 2010 |
Vigné F, Haubrich J, Loffreda D, Sautet P, Delbecq F. Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations Journal of Catalysis. 275: 129-139. DOI: 10.1016/J.Jcat.2010.07.019 |
0.44 |
|
| 2010 |
Hu CH, Chizallet C, Mager-Maury C, Corral-Valero M, Sautet P, Toulhoat H, Raybaud P. Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3 Journal of Catalysis. 274: 99-110. DOI: 10.1016/J.Jcat.2010.06.009 |
0.423 |
|
| 2010 |
Wischert R, Copéret C, Delbecq F, Sautet P. Revisiting the Structure of Methyltrioxorhenium Chemisorbed on Alumina Chemcatchem. 2: 812-815. DOI: 10.1002/Cctc.201000066 |
0.46 |
|
| 2010 |
Sautet P, Cinquini F. Surface of Metallic Catalysts under a Pressure of Hydrocarbon Molecules: Metal or Carbide? Chemcatchem. 2: 636-639. DOI: 10.1002/Cctc.201000056 |
0.338 |
|
| 2009 |
Cinquini F, Delbecq F, Sautet P. A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy Physical Chemistry Chemical Physics. 11: 11546-11556. PMID 20024427 DOI: 10.1039/B914418H |
0.357 |
|
| 2009 |
Cadars S, Lesage A, Pickard CJ, Sautet P, Emsley L. Characterizing slight structural disorder in solids by combined solid-state NMR and first principles calculations. The Journal of Physical Chemistry. A. 113: 902-11. PMID 19133744 DOI: 10.1021/Jp810138Y |
0.309 |
|
| 2009 |
Petit L, Lapalu L, Sautet P. Self-assembly of diacid molecules: A theoretical approach of molecular interactions Journal of Physical Chemistry C. 113: 17566-17571. DOI: 10.1021/Jp904018X |
0.32 |
|
| 2009 |
Haubrich J, Loffreda D, Delbecq F, Sautet P, Krupski A, Becker C, Wandelt K. Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde Journal of Physical Chemistry C. 113: 13947-13967. DOI: 10.1021/Jp903473M |
0.405 |
|
| 2009 |
Añez R, Sierraalta A, Martorell G, Sautet P. Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation Surface Science. 603: 2526-2531. DOI: 10.1016/J.Susc.2009.05.030 |
0.37 |
|
| 2009 |
Chizallet C, Digne M, Arrouvel C, Raybaud P, Delbecq F, Costentin G, Che M, Sautet P, Toulhoat H. Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations Topics in Catalysis. 52: 1005-1016. DOI: 10.1007/S11244-009-9262-9 |
0.358 |
|
| 2008 |
Raybaud P, Costa D, Corral Valero M, Arrouvel C, Digne M, Sautet P, Toulhoat H. First principles surface thermodynamics of industrial supported catalysts in working conditions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 064235. PMID 21693896 DOI: 10.1088/0953-8984/20/6/064235 |
0.391 |
|
| 2008 |
Teschner D, Révay Z, Borsodi J, Hävecker M, Knop-Gericke A, Schlögl R, Milroy D, Jackson SD, Torres D, Sautet P. Understanding palladium hydrogenation catalysts: when the nature of the reactive molecule controls the nature of the catalyst active phase. Angewandte Chemie (International Ed. in English). 47: 9274-8. PMID 18698662 DOI: 10.1002/Anie.200802134 |
0.346 |
|
| 2008 |
Digne M, Raybaud P, Sautet P, Guillaume D, Toulhoat H. Atomic scale insights on chlorinated gamma-alumina surfaces. Journal of the American Chemical Society. 130: 11030-9. PMID 18646849 DOI: 10.1021/Ja8019593 |
0.432 |
|
| 2008 |
Chizallet C, Costentin G, Lauron-Pernot H, Krafft J, Che M, Delbecq F, Sautet P. Assignment of Photoluminescence Spectra of MgO Powders: TD-DFT Cluster Calculations Combined to Experiments. Part II. Hydroxylation Effects Journal of Physical Chemistry C. 112: 19710-19717. DOI: 10.1021/Jp8067602 |
0.362 |
|
| 2008 |
Becker C, Haubrich J, Wandelt K, Delbecq F, Loffreda D, Sautet P. Adsorption of Simple Alkenes on Pt(111) and Pt-Sn Surface Alloys : Bond Strength versus Heat of Adsorption Journal of Physical Chemistry C. 112: 14693-14695. DOI: 10.1021/Jp805089Z |
0.4 |
|
| 2008 |
Chizallet C, Costentin G, Lauron-Pernot H, Krafft J, Che M, Delbecq F, Sautet P. Assignment of Photoluminescence Spectra of MgO Powders : TD-DFT Cluster Calculations Combined to Experiments. Part I: Structure Effects on Dehydroxylated Surfaces Journal of Physical Chemistry C. 112: 16629-16637. DOI: 10.1021/Jp8045017 |
0.352 |
|
| 2008 |
Handzlik J, Sautet P. Structure of Dimeric Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study Journal of Physical Chemistry C. 112: 14456-14463. DOI: 10.1021/Jp1068818 |
0.388 |
|
| 2008 |
Haubrich J, Loffreda D, Delbecq F, Sautet P, Jugnet Y, Krupski A, Becker C, Wandelt K. Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal Journal of Physical Chemistry C. 112: 3701-3718. DOI: 10.1021/Jp075163P |
0.432 |
|
| 2008 |
Handzlik J, Sautet P. Active sites of olefin metathesis on molybdena-alumina system: A periodic DFT study Journal of Catalysis. 256: 1-14. DOI: 10.1016/J.Jcat.2008.02.016 |
0.433 |
|
| 2008 |
Joubert J, Delbecq F, Copéret C, Basset J, Sautet P. Gamma-alumina: An Active Support to Obtain Immobilized Electron Poor Zr Complexes Topics in Catalysis. 48: 114-119. DOI: 10.1007/S11244-008-9043-X |
0.568 |
|
| 2007 |
Digne M, Raybaud P, Sautet P, Guillaume D, Toulhoat H. Quantum chemical and vibrational investigation of sodium exchanged gamma-alumina surfaces. Physical Chemistry Chemical Physics : Pccp. 9: 2577-82. PMID 17508090 DOI: 10.1039/B700541E |
0.372 |
|
| 2007 |
Chizallet C, Costentin G, Che M, Delbecq F, Sautet P. Infrared characterization of hydroxyl groups on MgO: a periodic and cluster density functional theory study. Journal of the American Chemical Society. 129: 6442-52. PMID 17465545 DOI: 10.1021/Ja068720E |
0.378 |
|
| 2007 |
Salameh A, Joubert J, Baudouin A, Lukens W, Delbecq F, Sautet P, Basset JM, Copéret C. CH3ReO3 on gamma-Al2O3: understanding its structure, initiation, and reactivity in olefin metathesis. Angewandte Chemie (International Ed. in English). 46: 3870-3. PMID 17415729 DOI: 10.1002/Anie.200700211 |
0.508 |
|
| 2007 |
Trolliet C, Poulet G, Tuel A, Wuest JD, Sautet P. A theoretical study of cohesion, structural deformation, inclusion, and dynamics in porous hydrogen-bonded molecular networks. Journal of the American Chemical Society. 129: 3621-6. PMID 17341074 DOI: 10.1021/Ja067844O |
0.301 |
|
| 2007 |
Joubert J, Delbecq F, Thieuleux C, Taoufik M, Blanc F, Copéret C, Thivolle-Cazat J, Basset JM, Sautet P. Synthesis, characterization, and catalytic properties of γ-Al 2O3-supported zirconium hydrides through a combined use of surface organometallic chemistry and periodic calculations Organometallics. 26: 3329-3335. DOI: 10.1021/Om070145F |
0.528 |
|
| 2007 |
Chizallet C, Costentin G, Lauron-Pernot H, Che M, Bonhomme C, Maquet J, Delbecq F, Sautet P. Study of the Structure of OH Groups on MgO by 1D and 2D1H MAS NMR Combined with DFT Cluster Calculations The Journal of Physical Chemistry C. 111: 18279-18287. DOI: 10.1021/Jp077089G |
0.323 |
|
| 2007 |
Gonzalez S, Loffreda D, Sautet P, Illas F. Theoretical Study of NO Dissociation on Stepped Rh(221) and RhCu(221) Surfaces Journal of Physical Chemistry C. 111: 11376-11383. DOI: 10.1021/Jp0722399 |
0.414 |
|
| 2007 |
Añez R, Sierraalta aA, Sautet P. Structural Transformation of (110) Ultrathin Films of Tetragonal Zirconia Induced by Polarity Journal of Physical Chemistry C. 111: 8314-8320. DOI: 10.1021/Jp071950A |
0.373 |
|
| 2007 |
Joubert J, Delbecq F, Sautet P. Alkane metathesis by a tungsten carbyne complex grafted on gamma alumina: Is there a direct chemical role of the support? Journal of Catalysis. 251: 507-513. DOI: 10.1016/J.Jcat.2007.07.035 |
0.367 |
|
| 2007 |
Valero MC, Raybaud P, Sautet P. Interplay between molecular adsorption and metal–support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/γ-Al2O3 Journal of Catalysis. 247: 339-355. DOI: 10.1016/J.Jcat.2007.02.014 |
0.418 |
|
| 2006 |
Joubert J, Salameh A, Krakoviack V, Delbecq F, Sautet P, Copéret C, Basset JM. Heterolytic splitting of H2 and CH4 on gamma-alumina as a structural probe for defect sites. The Journal of Physical Chemistry. B. 110: 23944-50. PMID 17125362 DOI: 10.1021/Jp0641841 |
0.51 |
|
| 2006 |
Chizallet C, Costentin G, Che M, Delbecq F, Sautet P. Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: role of surface topology and ion coordination on water dissociation. The Journal of Physical Chemistry. B. 110: 15878-86. PMID 16898740 DOI: 10.1021/Jp060840L |
0.388 |
|
| 2006 |
Joubert J, Delbecq F, Sautet P, Le Roux E, Taoufik M, Thieuleux C, Blanc F, Copéret C, Thivolle-Cazat J, Basset JM. Molecular understanding of alumina supported single-site catalysts by a combination of experiment and theory. Journal of the American Chemical Society. 128: 9157-69. PMID 16834389 DOI: 10.1021/Ja0616736 |
0.577 |
|
| 2006 |
Joubert J, Fleurat-Lessard P, Delbecq F, Sautet P. Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations. The Journal of Physical Chemistry. B. 110: 7392-5. PMID 16599515 DOI: 10.1021/Jp056633N |
0.35 |
|
| 2006 |
Valero MC, Raybaud P, Sautet P. Influence of the hydroxylation of gamma-Al2O3 surfaces on the stability and diffusion of single Pd atoms: a DFT study. The Journal of Physical Chemistry. B. 110: 1759-67. PMID 16471743 DOI: 10.1021/Jp0554240 |
0.37 |
|
| 2006 |
Loffreda D, Delbecq F, Vigné F, Sautet P. Chemo-regioselectivity in heterogeneous catalysis: competitive routes for C = O and C = C hydrogenations from a theoretical approach. Journal of the American Chemical Society. 128: 1316-23. PMID 16433550 DOI: 10.1021/Ja056689V |
0.356 |
|
| 2006 |
Valero MC, Digne M, Sautet P, Raybaud P. DFT Study of the Interaction of a single Palladium Atom with γ-Alumina Surfaces: the Role of Hydroxylation Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 61: 535-545. DOI: 10.2516/Ogst:2006024A |
0.445 |
|
| 2006 |
Chizallet C, Costentin G, Lauron-Pernot H, Krafft JM, 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 – Revue D’Ifp Energies Nouvelles. 61: 479-488. DOI: 10.2516/Ogst:2006023A |
0.335 |
|
| 2006 |
Popa C, Flipse CFJ, Jansen APJ, Van Santen RA, Sautet P. NO structures adsorbed on Rh(111): Theoretical approach to high-coverage STM images Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.245408 |
0.355 |
|
| 2006 |
Morin C, Simon D, Sautet P. Intermediates in the hydrogenation of benzene to cyclohexene on Pt(1 1 1) and Pd(1 1 1): A comparison from DFT calculations Surface Science. 600: 1339-1350. DOI: 10.1016/J.Susc.2006.01.033 |
0.403 |
|
| 2006 |
Haubrich J, Loffreda D, Delbecq F, Jugnet Y, Sautet P, Krupski A, Becker C, Wandelt K. Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study Chemical Physics Letters. 433: 188-192. DOI: 10.1016/J.Cplett.2006.10.123 |
0.424 |
|
| 2005 |
Poulet G, Tuel aA, Sautet P. A combined experimental and theoretical evaluation of the structure of hydrated microporous aluminophosphate AlPO4-18. Journal of Physical Chemistry B. 109: 22939-22946. PMID 16853989 DOI: 10.1021/Jp050670X |
0.346 |
|
| 2005 |
Valcarcel A, Clotet A, Ricart JM, Delbecq F, Sautet P. Selectivity control for the catalytic 1,3-butadiene hydrogenation on Pt(111) and Pd(111) surfaces: Radical versus closed-shell intermediates. The Journal of Physical Chemistry. B. 109: 14175-82. PMID 16852780 DOI: 10.1021/Jp052087M |
0.396 |
|
| 2005 |
Del Vitto A, Pacchioni G, Delbecq F, Sautet P. Au atoms and dimers on the MgO(100) surface: a DFT study of nucleation at defects. The Journal of Physical Chemistry. B. 109: 8040-8. PMID 16851939 DOI: 10.1021/Jp044143+ |
0.362 |
|
| 2005 |
Ozensoy E, Hess C, Loffreda D, Sautet P, Goodman DW. Formation of a high coverage (3 x 3) NO phase on Pd(111) at elevated pressures: interplay between kinetic and thermodynamic accessibility. The Journal of Physical Chemistry. B. 109: 5414-7. PMID 16851573 DOI: 10.1021/Jp044264+ |
0.311 |
|
| 2005 |
Loffreda D, Delbecq F, Vigné F, Sautet P. Catalytic hydrogenation of unsaturated aldehydes on Pt(111): understanding the selectivity from first-principles calculations. Angewandte Chemie (International Ed. in English). 44: 5279-82. PMID 15959919 DOI: 10.1002/Anie.200500913 |
0.375 |
|
| 2005 |
Loffreda D, Piccolo L, Sautet P. Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au (110) - (1×2) reconstruction Physical Review B. 71: 113414. DOI: 10.1103/Physrevb.71.113414 |
0.343 |
|
| 2005 |
Loffreda D, Delbecq F, Sautet P. Adsorption thermodynamics of acrolein on Pt (1 1 1) in realistic temperature and pressure from first-principle calculations Chemical Physics Letters. 405: 434-439. DOI: 10.1016/J.Cplett.2005.02.058 |
0.36 |
|
| 2005 |
Loffreda D, Delbecq F, Vigné F, Sautet P. Cover Picture: Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First‐Principles Calculations (Angew. Chem. Int. Ed. 33/2005) Angewandte Chemie. 44: 5151-5151. DOI: 10.1002/Anie.200590111 |
0.374 |
|
| 2005 |
Loffreda D, Delbecq F, Vigné F, Sautet P. Titelbild: Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First‐Principles Calculations (Angew. Chem. 33/2005) Angewandte Chemie. 117: 5281-5281. DOI: 10.1002/Ange.200590110 |
0.376 |
|
| 2004 |
Hermse CGM, Bavel APV, Jansen APJ, Barbosa LAMM, Sautet P, Santen RAV. Formation of chiral domains for tartaric acid on Cu(110): A combined dft and kinetic Monte Carlo study Journal of Physical Chemistry B. 108: 11035-11043. DOI: 10.1021/Jp0490195 |
0.32 |
|
| 2004 |
Morin C, Simon D, Sautet P. Trends in the Chemisorption of Aromatic Molecules on a Pt(111) Surface: Benzene, Naphthalene, and Anthracene from First Principles Calculations Journal of Physical Chemistry B. 108: 12084-12091. DOI: 10.1021/Jp048733J |
0.414 |
|
| 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 Journal of Physical Chemistry B. 108: 9085-9093. DOI: 10.1021/Jp037639K |
0.398 |
|
| 2004 |
Morin C, Simon D, Sautet P. Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles Journal of Physical Chemistry B. 108: 5653-5665. DOI: 10.1021/Jp0373503 |
0.423 |
|
| 2004 |
Piccolo L, Loffreda D, Aires FJCS, Deranlot C, Jugnet Y, Sautet P, Bertolini JC. The adsorption of CO on Au(1 1 1) at elevated pressures studied by STM, RAIRS and DFT calculations Surface Science. 995-1000. DOI: 10.1016/J.Susc.2004.06.042 |
0.396 |
|
| 2004 |
Valcárcel A, Clotet A, Ricart JM, Delbecq F, Sautet P. 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 Surface Science. 549: 121-133. DOI: 10.1016/J.Susc.2003.11.036 |
0.398 |
|
| 2004 |
Digne M, Sautet P, Raybaud P, Euzen P, Toulhoat H. Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces Journal of Catalysis. 226: 54-68. DOI: 10.1016/J.Jcat.2004.04.020 |
0.398 |
|
| 2003 |
Bocquet ML, Michaelides A, Loffreda D, Sautet P, Alavi A, King DA. New insights into ethene epoxidation on two oxidized Ag[111] surfaces. Journal of the American Chemical Society. 125: 5620-1. PMID 12733886 DOI: 10.1021/Ja0297741 |
0.377 |
|
| 2003 |
Bocquet ML, Sautet P, Cerda J, Carlisle CI, Webb MJ, King DA. Specific ethene surface activation on silver oxide covered Ag[111] from the interplay of STM experiment and theory. Journal of the American Chemical Society. 125: 3119-25. PMID 12617680 DOI: 10.1021/Ja027634L |
0.382 |
|
| 2003 |
Kresse G, Gil A, Sautet P. Significance of single-electron energies for the description of CO on Pt(111) Physical Review B. 68. DOI: 10.1103/Physrevb.68.073401 |
0.361 |
|
| 2003 |
Morin C, Simon D, Sautet P. Density-Functional Study of the Adsorption and Vibration Spectra of Benzene Molecules on Pt(111) Journal of Physical Chemistry B. 107: 2995-3002. DOI: 10.1021/Jp026950J |
0.395 |
|
| 2003 |
Filhol J-, Simon D, Sautet P. Ethylene Adsorption and Coadsorption with H on Pd(110) from First Principles Journal of Physical Chemistry B. 107: 1604-1615. DOI: 10.1021/Jp0217684 |
0.363 |
|
| 2003 |
Morin C, Eichler A, Hirschl R, Sautet P, Hafner J. DFT study of adsorption and dissociation of thiophene molecules on Ni(1 1 0) Surface Science. 540: 474-490. DOI: 10.1016/S0039-6028(03)00888-4 |
0.417 |
|
| 2003 |
Gil A, Clotet A, Ricart JM, Kresse G, Garcı́a-Hernández M, Rösch N, Sautet P. Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations Surface Science. 530: 71-87. DOI: 10.1016/S0039-6028(03)00307-8 |
0.373 |
|
| 2003 |
Delbecq F, Sautet P. Influence of Sn additives on the selectivity of hydrogenation of α-β-unsaturated aldehydes with Pt catalysts: a density functional study of molecular adsorption Journal of Catalysis. 220: 115-126. DOI: 10.1016/S0021-9517(03)00249-5 |
0.4 |
|
| 2003 |
Hirschl R, Delbecq F, Sautet P, Hafner J. Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles Journal of Catalysis. 217: 354-366. DOI: 10.1016/S0021-9517(03)00057-5 |
0.404 |
|
| 2003 |
Barbosa LAMM, Sautet P. 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: 23-29. DOI: 10.1016/S0021-9517(03)00039-3 |
0.365 |
|
| 2003 |
Loffreda D, Simon D, Sautet P. Structure sensitivity for NO dissociation on palladium and rhodium surfaces Journal of Catalysis. 213: 211-225. DOI: 10.1016/S0021-9517(02)00030-1 |
0.36 |
|
| 2003 |
Michaelides A, Bocquet M, Sautet P, Alavi A, King D. Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1} Chemical Physics Letters. 367: 344-350. DOI: 10.1016/S0009-2614(02)01699-8 |
0.318 |
|
| 2003 |
Bocquet M-, Sautet P. Thermal excitation of CO–Pt on the (2 × 1) Pt {1 1 0} surface: a theoretical simulation of a variable-temperature STM contrast Chemical Physics Letters. 382: 41-47. DOI: 10.1016/J.Cplett.2003.10.030 |
0.359 |
|
| 2003 |
Delbecq F, Guiral V, Sautet P. Contribution of DFT Calculations to the Understanding of an Asymmetric Reaction, the Hydrogen Transfer Reduction of Ketones by a Rhodium(I) Complex European Journal of Organic Chemistry. 2003: 2092-2097. DOI: 10.1002/Ejoc.200200701 |
0.37 |
|
| 2002 |
Filhol JS, Saint-Lager MC, De Santis M, Dolle P, Simon D, Baudoing-Savois R, Bertolini JC, Sautet P. Highly strained structure of a four-layer deposit of Pd on Ni(110): a coupled theoretical and experimental study. Physical Review Letters. 89: 146106. PMID 12366060 DOI: 10.1103/Physrevlett.89.146106 |
0.316 |
|
| 2002 |
Hirschl R, Delbecq F, Sautet P, Hafner J. Pt80Fe20 surface from first principles: Electronic structure and adsorption of CO and atomic H Physical Review B. 66. DOI: 10.1103/Physrevb.66.155438 |
0.419 |
|
| 2002 |
Poulet G, Sautet P, Tuel A. Structure of Hydrated Microporous Aluminophosphates: Static and Molecular Dynamics Approaches of AlPO4-34 from First Principles Calculations Journal of Physical Chemistry B. 106: 8599-8608. DOI: 10.1021/Jp020533P |
0.332 |
|
| 2002 |
Digne M, Sautet P, Raybaud P, Toulhoat H, Artacho E. Structure and Stability of Aluminum Hydroxides: A Theoretical Study Journal of Physical Chemistry B. 106: 5155-5162. DOI: 10.1021/Jp014182A |
0.345 |
|
| 2002 |
Rose MK, Mitsui T, Dunphy J, Borg A, Ogletree DF, Salmeron M, Sautet P. Ordered structures of CO on Pd(111) studied by STM Surface Science. 512: 48-60. DOI: 10.1016/S0039-6028(02)01560-1 |
0.323 |
|
| 2002 |
Jugnet Y, Bertolini JC, Barbosa LAMM, Sautet P. Vibrational identification of the surface reaction intermediates for the dehalogenation of trichloroethene on PdCu(110) alloy Surface Science. 505: 153-162. DOI: 10.1016/S0039-6028(02)01149-4 |
0.383 |
|
| 2002 |
Delbecq F, Sautet P. A Density Functional Study of Adsorption Structures of Unsaturated Aldehydes on Pt(111): A Key Factor for Hydrogenation Selectivity Journal of Catalysis. 211: 398-406. DOI: 10.1006/Jcat.2002.3744 |
0.392 |
|
| 2002 |
Digne M, Sautet P, Raybaud P, Euzen P, Toulhoat H. Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study Journal of Catalysis. 211: 1-5. DOI: 10.1006/Jcat.2002.3741 |
0.408 |
|
| 2002 |
Barbosa LAMM, Sautet P. Trichloroethene Dechlorination Reactions on the PdCu(110) Alloy Surface: A Periodical Density Functional Theory Study of the Mechanism Journal of Catalysis. 207: 127-138. DOI: 10.1006/Jcat.2002.3512 |
0.384 |
|
| 2001 |
Barbosa LAMM, Sautet P. Stability of chiral domains produced by adsorption of tartaric acid isomers on the Cu(110) surface: a periodic density functional theory study. Journal of the American Chemical Society. 123: 6639-6648. PMID 11439051 DOI: 10.1021/Ja004336K |
0.368 |
|
| 2001 |
Filhol J-, Simon D, Sautet P. Surface phase stability diagram for Pd deposits on Ni(110): A first-principles theoretical study Physical Review B. 64: 85412. DOI: 10.1103/Physrevb.64.085412 |
0.3 |
|
| 2001 |
Loffreda D, Delbecq F, Simon D, Sautet P. Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces: A quantum chemical comparison of reaction paths Journal of Chemical Physics. 115: 8101-8111. DOI: 10.1063/1.1379578 |
0.406 |
|
| 2001 |
Guiral V, Delbecq aF, Sautet P. Origin of the Enantioselectivity in the Hydrogen Transfer Reduction of Carbonyls by a Rhodium(I) Complex: A Theoretical Study Organometallics. 20: 2207-2214. DOI: 10.1021/Om010120V |
0.367 |
|
| 2001 |
Loffreda D, Delbecq F, Simon aD, Sautet P. Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces Journal of Physical Chemistry B. 105: 3027-3033. DOI: 10.1021/Jp003274H |
0.394 |
|
| 2001 |
Grillo ME, Sautet P. On the nature of RuS2 HDS active sites: insight from ab initio theory Journal of Molecular Catalysis a-Chemical. 174: 239-244. DOI: 10.1016/S1381-1169(01)00181-9 |
0.452 |
|
| 2001 |
Filhol J-, Simon D, Sautet P. Stress induced nanostructure in a Pd monolayer on Ni(1 1 0): a first principles theoretical study Surface Science. 472. DOI: 10.1016/S0039-6028(00)00952-3 |
0.326 |
|
| 2001 |
Renouprez AJ, Trillat JF, Bergeret G, Delichère P, Rousset JL, Massardier J, Loffreda D, Simon D, Delbecq F, Sautet P. Pd–Mn Silica-Supported Catalysts: 2. Description of the Catalytic Sites and Surface Properties for CO and NO Chemisorption Journal of Catalysis. 198: 243-255. DOI: 10.1006/Jcat.2000.3129 |
0.456 |
|
| 2001 |
Bernard M, Delbecq F, Fache F, Sautet P, Lemaire M. Dithiourea Ligands in the Rhodium-Catalyzed Hydride-Transfer Reduction of Ketones − A Theoretical and Experimental Approach European Journal of Organic Chemistry. 2001: 1589-1596. DOI: 10.1002/1099-0690(200104)2001:8<1589::Aid-Ejoc1589>3.0.Co;2-P |
0.316 |
|
| 2000 |
Carlisle CI, King DA, Bocquet ML, Cerdá J, Sautet P. Imaging the surface and the interface atoms of an oxide film on Ag111 by scanning tunneling microscopy: experiment and theory Physical Review Letters. 84: 3899-3902. PMID 11019234 DOI: 10.1103/Physrevlett.84.3899 |
0.326 |
|
| 2000 |
Sautet P. Theoretical chemistry as a tool for interpreting catalysts selectivities Topics in Catalysis. 13: 213-219. DOI: 10.1023/A:1009002921067 |
0.324 |
|
| 2000 |
Bernard M, Delbecq F, Sautet P, Fache aF, Lemaire M. Catalytic Asymmetric Hydride Transfer Reduction of Ketones with Rhodium and Chiral Diamine Ligands: Approach of the Active Species Structure by DFT Calculations Organometallics. 19: 5715-5722. DOI: 10.1021/Om991037Z |
0.328 |
|
| 2000 |
Guiral V, Delbecq aF, Sautet P. Hydride Transfer Reduction of Carbonyls by a Rhodium(I) Complex: A Theoretical Study. 1. The Two-Step Mechanism Organometallics. 19: 1589-1598. DOI: 10.1021/Om990603N |
0.326 |
|
| 2000 |
Ledentu V, Dong aW, Sautet P. Heterogeneous Catalysis through Subsurface Sites Journal of the American Chemical Society. 122: 1796-1801. DOI: 10.1021/Ja983975G |
0.386 |
|
| 2000 |
Grillo ME, Sautet P. Density functional study of the structural and electronic properties of RuS2(111): II. Hydrogenated surfaces Surface Science. 457: 285-293. DOI: 10.1016/S0039-6028(00)00387-3 |
0.424 |
|
| 2000 |
Sautet P, Rose MK, Dunphy JC, Behler S, Salmeron M. Adsorption and energetics of isolated CO molecules on Pd(111) Surface Science. 453: 25-31. DOI: 10.1016/S0039-6028(00)00243-0 |
0.342 |
|
| 1999 |
Delbecq F, Sautet P. NO chemisorption on a magnetic alloy surface: a density-functional periodic study of Pd3Mn(100) compared with Pd(100) Surface Science. 442: 338-348. DOI: 10.1016/S0039-6028(99)01012-2 |
0.365 |
|
| 1999 |
Grillo ME, Smelyanski V, Sautet P, Hafner J. Density functional study of the structural and electronic properties of RuS2(111): I. Bare surfaces Surface Science. 439: 163-172. DOI: 10.1016/S0039-6028(99)00757-8 |
0.327 |
|
| 1999 |
Loffreda D, Simon D, Sautet P. Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111) Surface Science. 425: 68-80. DOI: 10.1016/S0039-6028(99)00186-7 |
0.391 |
|
| 1999 |
Delbecq F, Sautet P. Interplay Between Magnetism And Chemisorption : A Theoretical Study Of Co And No Adsorption On A Pd3Mn Alloy Surface Chemical Physics Letters. 302: 91-97. DOI: 10.1016/S0009-2614(99)00082-2 |
0.321 |
|
| 1999 |
Pedersen M, Bocquet M, Sautet P, Lægsgaard E, Stensgaard I, Besenbacher F. CO on Pt(111): binding site assignment from the interplay between measured and calculated STM images Chemical Physics Letters. 299: 403-409. DOI: 10.1016/S0009-2614(98)01318-9 |
0.369 |
|
| 1998 |
Dunphy JC, Rose M, Behler S, Ogletree DF, Salmeron M, Sautet P. Acetylene structure and dynamics on Pd(111) Physical Review B. 57. DOI: 10.1103/Physrevb.57.R12705 |
0.365 |
|
| 1998 |
Ledentu V, Dong W, Sautet P, Kresse G, Hafner J. H-induced reconstructions on Pd(110) Physical Review B. 57: 12482-12491. DOI: 10.1103/Physrevb.57.12482 |
0.323 |
|
| 1998 |
Loffreda D, Simon D, Sautet P. Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: A density-functional periodic study Journal of Chemical Physics. 108: 6447-6457. DOI: 10.1063/1.476051 |
0.359 |
|
| 1998 |
Bocquet M-, Sautet P. Molecular transparence and contrast with the STM: a theoretical comparison of carbon monoxide and ethylene Surface Science. 415: 148-155. DOI: 10.1016/S0039-6028(98)00539-1 |
0.311 |
|
| 1998 |
Ledentu V, Dong W, Sautet P. Ab initio study of the dissociative adsorption of H2 on the Pd(110) surface Surface Science. 412: 518-526. DOI: 10.1016/S0039-6028(98)00482-8 |
0.396 |
|
| 1998 |
Cerdá J, Hove MAV, Sautet P, Salmeron M. The role of surface relaxations in determining the STM images of sulfur adatoms and clusters on Re(0001): theory versus experiment Surface Science. 409: 145-159. DOI: 10.1016/S0039-6028(98)00164-2 |
0.333 |
|
| 1998 |
Loffreda D, Simon D, Sautet P. Vibrational Frequency And Chemisorption Site : A Dft-Periodic Study Of No On Pd (111) And Rh (111) Surfaces Chemical Physics Letters. 291: 15-23. DOI: 10.1016/S0009-2614(98)00569-7 |
0.322 |
|
| 1997 |
Cerdá J, Yoon A, Van Hove MA, Sautet P, Salmeron M, Somorjai GA. Efficient method for the simulation of STM images. II. Application to clean Rh(111) andRh(111)+c(4×2)−2S Physical Review B. 56: 15900-15918. DOI: 10.1103/Physrevb.56.15900 |
0.347 |
|
| 1997 |
Hove MAV, Cerda J, Sautet P, Bocquet M-, Salmeron M. Surface Structure Determination by STM vs Leed Progress in Surface Science. 54: 315-329. DOI: 10.1016/S0079-6816(97)00011-7 |
0.332 |
|
| 1997 |
Frechard F, Sautet P. Chemisorption of H2 and H2S on the (100) surface of RuS2: an ab initio theoretical study Surface Science. 389: 131-146. DOI: 10.1016/S0039-6028(97)00405-6 |
0.379 |
|
| 1997 |
Sautet P. Atomic adsorbate identification with the STM: a theoretical approach Surface Science. 374: 406-417. DOI: 10.1016/S0039-6028(96)01239-3 |
0.363 |
|
| 1997 |
Hermann P, Simon D, Sautet P, Bigot B. A Theoretical Study of Butadiene Adsorption on the Pd–Ni Bimetallic System Journal of Catalysis. 167: 33-42. DOI: 10.1006/Jcat.1997.1590 |
0.36 |
|
| 1996 |
Sautet P, Bocquet M-. Shape of molecular adsorbates in STM images: A theoretical study of benzene on Pt(111). Physical Review B. 53: 4910-4925. PMID 9984053 DOI: 10.1103/Physrevb.53.4910 |
0.372 |
|
| 1996 |
and AP, Sautet P. 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 The Journal of Physical Chemistry. 100: 10681-10688. DOI: 10.1021/Jp953727W |
0.385 |
|
| 1996 |
Altibelli A, Joachim C, Sautet P. Interpretation of STM images: the MoS2 surface Surface Science. 367: 209-220. DOI: 10.1016/S0039-6028(96)00864-3 |
0.331 |
|
| 1996 |
Sautet P, Dunphy JC, Salmeron M. The origin of STM contrast differences for inequivalent S atoms on a Mo(100) surface Surface Science. 364: 335-344. DOI: 10.1016/0039-6028(96)00622-X |
0.34 |
|
| 1996 |
Delbecq F, Sautet P. Electronic and Chemical Properties of the Pt80Fe20(111) Alloy Surface: A Theoretical Study of the Adsorption of Atomic H, CO, and Unsaturated Molecules Journal of Catalysis. 164: 152-165. DOI: 10.1006/Jcat.1996.0371 |
0.391 |
|
| 1996 |
Sautet P, Bocquet M-. Imaging Molecules With The Scanning Tunneling Microscope : A Theoretical Interpretation Of Benzene On Platinum Israel Journal of Chemistry. 36: 63-72. DOI: 10.1002/Ijch.199600009 |
0.361 |
|
| 1995 |
Dunphy JC, Sautet P, Ogletree DF, Salmeron M. Approach to surface structure determination with the scanning tunneling microscope: Multiple-gap imaging and electron-scattering quantum-chemistry theory Physical Review B. 52: 11446-11456. PMID 9980251 DOI: 10.1103/Physrevb.52.11446 |
0.338 |
|
| 1995 |
Fréchard F, Sautet P. Hartree-Fock ab initio study of the geometric and electronic structure of RuS2 and its (100) and (111) surfaces Surface Science. 336: 149-165. DOI: 10.1016/0039-6028(95)00486-6 |
0.397 |
|
| 1995 |
Delbecq F, Sautet P. 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 Journal of Catalysis. 152: 217-236. DOI: 10.1006/Jcat.1995.1077 |
0.404 |
|
| 1994 |
Aires FJCS, Sautet P, Rousset J‐, Fuchs G, Mélinon P. Scanning tunneling microscopy study of model catalysts obtained by cluster beam deposition of palladium onto highly oriented pyrolitic graphite Journal of Vacuum Science & Technology B. 12: 1776-1779. DOI: 10.1116/1.587597 |
0.355 |
|
| 1994 |
Sautet P, Bocquet M-. A theoretical analysis of the site dependence of the shape of a molecule in STM images Surface Science. 304. DOI: 10.1016/0039-6028(94)91325-0 |
0.317 |
|
| 1994 |
Sautet P, Dunphy JC, Ogletree DF, Joachim C, Salmeron M. 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 Surface Science. 315: 127-142. DOI: 10.1016/0039-6028(94)90549-5 |
0.363 |
|
| 1993 |
Bouju X, Joachim C, Girard C, Sautet P. Imaging and moving a xenon atom on a copper (110) surface with the tip of a scanning tunneling microscope: A theoretical study. Physical Review. B, Condensed Matter. 47: 7454-7461. PMID 10004740 DOI: 10.1103/Physrevb.47.7454 |
0.315 |
|
| 1993 |
Ogletree DF, Sautet P, Dunphy JC, Salmeron M. Quantitative analysis of scanning tunneling microscopy images for surface structure determination: sulfur on Re(0001) Proceedings of Spie. 1855: 106-117. DOI: 10.1117/12.146367 |
0.33 |
|
| 1993 |
Dunphy JC, Sautet P, Ogletree DF, Salmeron MB. Investigation of the Structures of Sulfur on Mo(100) by Scanning Tunneling Microscopy Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 11: 1975-1981. DOI: 10.1116/1.578533 |
0.314 |
|
| 1993 |
Dunphy JC, Sautet P, Ogletree DF, Salmeron MB. Application of scanning tunneling microscopy to study adatom diffusion and lateral interactions: Sulfur on Re(0001) at low coverages Journal of Vacuum Science and Technology. 11: 2145-2152. DOI: 10.1116/1.578383 |
0.332 |
|
| 1993 |
Aires FJCS, Sautet P, Fuchs G, Rousset J, Mélinon P. Model catalysts obtained by cluster deposition of Palladium onto HOPG. TEM and STM characterisation Microscopy Microanalysis Microstructures. 4: 441-452. DOI: 10.1051/Mmm:0199300405044100 |
0.314 |
|
| 1993 |
Delbecq F, Sautet P. Low-temperature adsorption of formaldehyde on a platinum (111) surface. A theoretical study Langmuir. 9: 197-207. DOI: 10.1021/La00025A039 |
0.344 |
|
| 1993 |
Delbecq F, Sautet P. Adsorption of aldehydes and ketones on platinum and palladium: influence of steps, open faces and metal nature . A theoretical study Surface Science. 295: 353-373. DOI: 10.1016/0167-2584(93)91051-O |
0.397 |
|
| 1993 |
Girard C, Joachim C, Chavy C, Sautet P. The electric field under a STM tip apex : implications for adsorbate manipulation Surface Science. 282: 400-410. DOI: 10.1016/0039-6028(93)90944-F |
0.346 |
|
| 1993 |
Delbecq F, Sautet P. Adsorption of aldehydes and ketones on platinum and palladium: influence of steps, open faces and metal nature Surface Science. 295: 353-373. DOI: 10.1016/0039-6028(93)90283-P |
0.31 |
|
| 1992 |
Joachim C, Sautet P, Lagier P. The Tip Apex Structure of the Eigler Atomic Switch Epl. 20: 697-702. DOI: 10.1209/0295-5075/20/8/006 |
0.302 |
|
| 1992 |
Dessolin M, Eisenstein O, Golfier M, Prangé T, Sautet P. 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 Journal of the Chemical Society, Chemical Communications. 132-134. DOI: 10.1039/C39920000132 |
0.509 |
|
| 1991 |
Sautet P, Joachim C. Calculation of the benzene on rhodium STM images Chemical Physics Letters. 185: 23-30. DOI: 10.1016/0009-2614(91)80133-I |
0.317 |
|
| 1990 |
CAVE RJ, DAVIDSON ER, SAUTET P, CANADELL E, EISENSTEIN O. ChemInform Abstract: Theoretical Study of Models for X2Y2 Zintl Ions Cheminform. 21. DOI: 10.1002/chin.199002001 |
0.368 |
|
| 1989 |
Cave RJ, Davidson ER, Sautet P, Canadell E, Eisenstein O. A theoretical study of models for X2Y2 Zintl ions Journal of the American Chemical Society. 111: 8105-8111. DOI: 10.1021/Ja00203A006 |
0.47 |
|
| 1989 |
Sautet P, Eisenstein O, Canadell E. Electronic transmission coefficient as a tool for the analysis of the effect of impurities and defects on the electronic structure of polymers Chemistry of Materials. 1: 225-231. DOI: 10.1021/Cm00002A012 |
0.452 |
|
| 1987 |
Sautet P, Eisenstein O, Nicholas KM. Theoretical analysis of the addition of nucleophiles to (.eta.4-diene)MLn complexes Organometallics. 6: 1845-1849. DOI: 10.1021/Om00152A003 |
0.463 |
|
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