Hervé Toulhoat: шукати на сайті Z-Library

Рік:

2009

Мова:

english

Файл:

PDF, 578 KB

english, 2009

Temperature-programmed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: First-principles kinetic Monte Carlo simulations and comparison with experiments

Nicolas Dinter, Marko Rusanen, Pascal Raybaud, Slavik Kasztelan, Pedro da Silva, Hervé Toulhoat

Журнал:

Hervé Toulhoat, Pascal Raybaud

Рік:

2010

Мова:

english

Файл:

PDF, 1.27 MB

english, 2010

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors

Журнал:

Creton, Benoit, Dartiguelongue, Cyril, de Bruin, Theodorus, Toulhoat, Hervé

Рік:

2003

Мова:

english

Файл:

PDF, 448 KB

english, 2003

Prediction of the Cetane Number of Diesel Compounds Using the Quantitative Structure Property Relationship

Журнал:

Energy & Fuels

Рік:

2010

Мова:

english

Файл:

PDF, 1.21 MB

english, 2010

Complementarity of Density Functional Theory and Nuclear Magnetic Resonance Tools To Probe the Nano-Layered Silicates Surface Chemistry and Morphology

Poirier, Mathilde, Millot, Yannick, Silva Gomes, Elisa, Jaber, Maguy, Herledan, Virginie, Laugel, Guillaume, Micoud, Pierre, Martin, François, Lauron-Pernot, Hélène, Toulhoat, Hervé

Журнал:

Poirier, Mathilde, Millot, Yannick, Silva Gomes, Elisa, Jaber, Maguy, Herledan, Virginie, Laugel, Guillaume, Micoud, Pierre, Martin, François, Lauron-Pernot, Hélène, Toulhoat, Hervé

Рік:

2019

Мова:

english

Файл:

PDF, 5.55 MB

english, 2019

Complementarity of Density Functional Theory and Nuclear Magnetic Resonance Tools To Probe the Nano-Layered Silicates Surface Chemistry and Morphology

Журнал:

Herve Toulhoat, Cecile Prayer, Gerard Rouquet

Рік:

2019

Файл:

PDF, 5.55 MB

2019

ChemInform Abstract: Structure and Stability of Aluminum Hydroxides: A Theoretical Study.

Mathieu Digne, Philippe Sautet, Pascal Raybaud, Herve Toulhoat, Emilio Artacho

Журнал:

ChemInform

Рік:

2002

Файл:

PDF, 22 KB

2002

Identification of nitrogen bases in a coker gas oil and influence of catalytic hydrotreat ment on their composition

Jean-Marie Schmitter, Ioannis Ignatiadis, Michel Dorbon, Patrick Arpino, Georges Guiochon, Hervé Toulhoat, Alain Hue

Журнал:

Fuel

Рік:

1984

Мова:

english

Файл:

PDF, 858 KB

english, 1984

Identification of carbazoles and benzocarbazoles in a coker gas oil and influence of catalytic hydrotreatment on their distribution

Michel Dorbon, Ioannis Ignatiadis, Jean-Marie Schmitter, Patrick Arpino, Georges Guiochon, Hervé Toulhoat, Alain Huc

Журнал:

Fuel

Рік:

1984

Мова:

english

Файл:

PDF, 755 KB

english, 1984

Characterization by atomic force microscopy of adsorbed asphaltenes

Журнал:

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Рік:

1994

Мова:

english

Файл:

PDF, 11.21 MB

english, 1994

Effects of zeolite pore sizes on the mechanism and selectivity of xylene disproportionation—a DFT study

Thomas Demuth, Pascal Raybaud, Sylvie Lacombe, Hervé Toulhoat

Журнал:

Guillaume Fayet, Pascal Raybaud, Hervé Toulhoat, Theodorus de Bruin

Рік:

2004

Мова:

english

Файл:

PDF, 614 KB

english, 2004

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

Журнал:

Journal of Molecular Structure: THEOCHEM

Рік:

2009

Мова:

english

Файл:

PDF, 574 KB

english, 2009

THERMIDOR: A new model for combined simulation of operations and optimization of catalysts in residues hydroprocessing units

Hervé Toulhoat, Damien Hudebine, Pascal Raybaud, Denis Guillaume, Stéphane Kressmann

Журнал:

Catalysis Today

Рік:

2005

Мова:

english

Файл:

PDF, 796 KB

english, 2005

The Origin of the C7-Hydroconversion Selectivities on Y, β, ZSM-22, ZSM-23, and EU-1 Zeolites

Pascal Raybaud, Anne Patrigeon, Hervé Toulhoat

Журнал:

Hannes Schweiger, Pascal Raybaud, Georg Kresse, Hervé Toulhoat

Рік:

2001

Мова:

english

Файл:

PDF, 289 KB

english, 2001

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study

Журнал:

Hannes Schweiger, Pascal Raybaud, Hervé Toulhoat

Рік:

2002

Мова:

english

Файл:

PDF, 725 KB

english, 2002

Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions

Журнал:

Chao Hao Hu, Céline Chizallet, Christophe Mager-Maury, Manuel Corral-Valero, Philippe Sautet, Hervé Toulhoat, Pascal Raybaud

Рік:

2002

Мова:

english

Файл:

PDF, 426 KB

english, 2002

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

Журнал:

Pierre-Yves Prodhomme, Pascal Raybaud, Hervé Toulhoat

Рік:

2010

Мова:

english

Файл:

PDF, 1.20 MB

english, 2010

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study

Журнал:

Digne, Mathieu, Sautet, Philippe, Raybaud, Pascal, Toulhoat, Hervé, Artacho, Emilio

Рік:

2011

Мова:

english

Файл:

PDF, 3.67 MB

english, 2011

Structure and Stability of Aluminum Hydroxides: A Theoretical Study

Журнал:

Benco, Lubomir, Demuth, Thomas, Hafner, Jürgen, Hutschka, François, Toulhoat, Herve

Рік:

2002

Мова:

english

Файл:

PDF, 182 KB

english, 2002

Adsorption of linear hydrocarbons in zeolites: A density-functional investigation

Журнал:

The Journal of Chemical Physics

Рік:

2001

Мова:

english

Файл:

PDF, 590 KB

english, 2001

Theoretical Study of the Dehydration Process of Boehmite to γ-Alumina

Krokidis, Xénophon, Raybaud, Pascal, Gobichon, Anne-Elisabeth, Rebours, Bernadette, Euzen, Patrick, Toulhoat, Hervé

Журнал:

Mellot-Draznieks, Caroline, Valayannopoulos, Vassili, Chrétien, Dominique, Munnich, Arnold, de Lonlay, Pascale, Toulhoat, Hervé

Рік:

2001

Мова:

english

Файл:

PDF, 153 KB

english, 2001

Relative Enzymatic Activity Levels from In Silico Mutagenesis.

Журнал:

ACS Catalysis

Рік:

2012

Мова:

english

Файл:

PDF, 1.44 MB

english, 2012

Comment on “Examination of Spinel and Nonspinel Structural Models for γ-Al 2 O 3 by DFT and Rietveld Refinement Simulations”

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

Журнал:

Boudene, Zoubeyr, De Bruin, Theodorus, Toulhoat, Hervé, Raybaud, Pascal

Рік:

2006

Мова:

english

Файл:

PDF, 122 KB

english, 2006

A QSPR Investigation of Thermal Stability of [Al(CH 3 )O] n Oligomers in Methylaluminoxane Solution: The Identification of a Geometry-Based Descriptor

Журнал:

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

Рік:

2012

Мова:

english

Файл:

PDF, 2.93 MB

english, 2012

Atomic Scale Insights on Chlorinated γ-Alumina Surfaces

Журнал:

Journal of the American Chemical Society

Рік:

2008

Мова:

english

Файл:

PDF, 1.31 MB

english, 2008

Local, Gradient-Corrected, and Hybrid Density Functional Calculations on Pd n Clusters for n = 1−6

Valerio, Gabriele, Toulhoat, Hervé

Журнал:

Journal of Physical Chemistry

Рік:

1996

Мова:

english

Файл:

PDF, 253 KB

english, 1996

A DFT Chemical Descriptor to Predict the Selectivity in α-Olefins in the Catalytic Metallacyclic Oligomerization Reaction of Ethylene According to the (Hemi)labile Ligand Coordinating to Titanium

de Bruin, Theodorus, Raybaud, Pascal, Toulhoat, Hervé

Журнал:

Schlangen, Luc J. M., Koopal, Luuk K., Stuart, Martien A. Cohen, Lyklema, Johannes, Robin, Michel, Toulhoat, Herve

Рік:

2008

Мова:

english

Файл:

PDF, 1.62 MB

english, 2008

Thin Hydrocarbon and Water Films on Bare and Methylated Silica: Vapor Adsorption, Wettability, Adhesion, and Surface Forces

Журнал:

Langmuir

Рік:

1995

Мова:

english

Файл:

PDF, 1.86 MB

english, 1995

Quantum chemical and vibrational investigation of sodium exchanged ?-alumina surfaces

Digne, Mathieu, Raybaud, Pascal, Sautet, Philippe, Guillaume, Denis, Toulhoat, Herv?

Журнал:

Physical Chemistry Chemical Physics

Рік:

2007

Мова:

english

Файл:

PDF, 707 KB

english, 2007

Computational Study of the Effect of Confinement within Microporous Structures on the Activity and Selectivity of Metallocene Catalysts for Ethylene Oligomerization

Toulhoat, Hervé, Lontsi Fomena, Mireille, de Bruin, Theodorus

Журнал:

Journal of the American Chemical Society

Рік:

2011

Мова:

english

Файл:

PDF, 3.10 MB

english, 2011

Thermochemistry of 1-Methylnaphthalene Hydroconversion: Comparison of Group Contribution and ab Initio Models

Contreras, Maria S., de Bruin, Theodorus, Mougin, Pascal, Toulhoat, Hervé

Журнал:

Energy & Fuels

Рік:

2013

Мова:

english

Файл:

PDF, 865 KB

english, 2013

From γ-alumina to supported platinum nanoclusters in reforming conditions: 10years of DFT modeling and beyond

Raybaud, Pascal, Chizallet, Céline, Mager-Maury, Christophe, Digne, Mathieu, Toulhoat, Hervé, Sautet, Philippe

Журнал:

Jover, Julio F., Lugo, Rafael, Toulhoat, Hervé, Simon, Patrice, de Bruin, Theodorus

Рік:

2013

Мова:

english

Файл:

PDF, 1.99 MB

english, 2013

Screening Methodology for the Efficient Pairing of Ionic Liquids and Carbonaceous Electrodes Applied to Electric Energy Storage

Журнал:

Boudene, Zoubeyr, Boudier, Adrien, Breuil, Pierre-Alain R., Olivier-Bourbigou, Hélène, Raybaud, Pascal, Toulhoat, Hervé, de Bruin, Theodorus

Рік:

2014

Мова:

english

Файл:

PDF, 2.30 MB

english, 2014

Understanding the role of aluminum-based activators in single site iron catalysts for ethylene oligomerization

Журнал:

Rose, Jérôme, De Bruin, Theodorus J. M., Chauveteau, Guy, Tabary, René, Hazemann, Jean-Louis, Proux, Olivier, Omari, Aziz, Toulhoat, Hervé, Bottero, Jean-Yves

Рік:

2014

Мова:

english

Файл:

PDF, 366 KB

english, 2014

Aqueous Zirconium Complexes for Gelling Polymers. A Combined X-ray Absorption Spectroscopy and Quantum Mechanical Study

Журнал:

de Bruin, Theodorus J. M., Lorant, François, Toulhoat, Hervé, Goddard, William A.

Рік:

2003

Мова:

english

Файл:

PDF, 389 KB

english, 2003

Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory

Журнал:

Journal of Physical Chemistry A

Рік:

2004

Мова:

english

Файл:

PDF, 411 KB

english, 2004

Improving the sampling efficiency of Monte Carlo molecular simulations: an evolutionary approach

LEBLANC, BENOIT, BRAUNSCHWEIG, BERTRAND, TOULHOAT, HERVÉ, LUTTON, EVELYNE

Журнал:

Molecular Physics

Рік:

2003

Мова:

english

Файл:

PDF, 1.27 MB

english, 2003

Atomic Sulfur and Chlorine Interaction with Pd n Clusters ( n = 1−6): A Density Functional Study

Valerio, Gabriele, Toulhoat, Hervé

Журнал:

Journal of Physical Chemistry A

Рік:

1997

Мова:

english

Файл:

PDF, 204 KB

english, 1997

Nature of Acidic Sites of the Lewis Type at the Surface of Mica and Related Aluminosilicate Materials

Berhouet, Sylvie, Toulhoat, Herve

Журнал:

Langmuir

Рік:

1994

Мова:

english

Файл:

PDF, 466 KB

english, 1994

Hemilabile Ligand Induced Selectivity: a DFT Study on Ethylene Trimerization Catalyzed by Titanium Complexes

de Bruin, Theodorus J. M., Magna, Lionel, Raybaud, Pascal, Toulhoat, Hervé

Журнал:

Jover, Julio F., Müller, Erich A., Haslam, Andrew J., Galindo, Amparo, Jackson, George, Toulhoat, Hervé, Nieto-Draghi, Carlos

Рік:

2003

Мова:

english

Файл:

PDF, 232 KB

english, 2003

Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling

Журнал:

Energy & Fuels

Рік:

2015

Мова:

english

Файл:

PDF, 1.20 MB

english, 2015

DFT Study on the Impact of the Methylaluminoxane Cocatalyst in Ethylene Oligomerization Using a Titanium-Based Catalyst

Pasha, Farhan Ahmad, Basset, Jean-Marie, Toulhoat, Hervé, de Bruin, Theodorus

Журнал:

Legens, Christelle, Toulhoat, Herve, Cuiec, Louis, Villieras, Frederic, Palermo, Thierry

Рік:

2015

Мова:

english

Файл:

PDF, 2.02 MB

english, 2015

[Studies in Surface Science and Catalysis] Catalysts in Petroleum Refining 1989, Proceedings of the Conference on Catalysts in Petroleum Refining Volume 53 || Upgrading Heavy Ends into Marketable Distillates: New Concepts and New Catalysts for Two Key Stages, HDM and HDN

Toulhoat, Hervé

Рік:

1989

Мова:

english

Файл:

PDF, 576 KB

english, 1989

Wettability Change Related to Adsorption of Organic Acids on Calcite: Experimental and Ab Initio Computational Studies

Журнал:

SPE Journal

Рік:

1999

Мова:

english

Файл:

PDF, 251 KB

english, 1999

Selective Oxidation of Methane to Formaldehyde Catalyzed by Phosphates: Kinetic Description by Bond strengths and specific total acidities.

Gomonaj, Vasilij, Toulhoat, Herve

Журнал:

ACS Catalysis

Рік:

2018

Мова:

english

Файл:

PDF, 669 KB

english, 2018

Nanosized Layered TOT Magnesium-Silicates: Equilibrium Morphologies and Surface Speciation, a Computational and Experimental Study

Toulhoat, Herve, Lin, Longfei, Brouri, Dalil, Krafft, Jean-Marc, Millot, Yannick, Laugel, Guillaume, Lauron-Pernot, Hélène

Журнал: