Herve Toulhoat

发表

Improving molecular simulation: a meta optimisation of Monte Carlo parameters

Evelyne Lutton, Bertrand Braunschweig, Benoit Leblanc, 2001, Proceedings of the 2001 Congress on Evolutionary Computation (IEEE Cat. No.01TH8546).

Present and Future Role of Molecular Modeling Techniques in Industrial Research and Development

Herve Toulhoat, 1996 .

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

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2002 .

Effects of PH2O, PH2S, PH2 on the surface properties of anatase–TiO2 and γ-Al2O3: a DFT study

Herve Toulhoat, Pascal Raybaud, P. Raybaud, 2004 .

Chemical evidence for the existence of two types of catalytic sites for hydroprocessing of substituted benzenes over NiW(Mo)γ-1Al2O3 hydrotreating catalysts

C. Gueguen, Herve Toulhoat, Edmond Payen, 1987 .

Dft Studies of Fluid-Minerals Interactions At the Molecular Level: Examples and Perspectives

Herve Toulhoat, Pascal Raybaud, Mathieu Digne, 2005 .

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations

Georg Kresse, Jürgen Hafner, Herve Toulhoat, 1999 .

A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalysts

Herve Toulhoat, Pascal Raybaud, P. Raybaud, 2005 .

Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst : An ab initio local density functional study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2000 .

Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase–TiO2 and γ-alumina catalytic supports

Herve Toulhoat, Pascal Raybaud, Mathieu Digne, 2004 .

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

Evelyne Lutton, Herve Toulhoat, Benoit Leblanc, 2003 .

Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study

Herve Toulhoat, F. Mittendorfer, H. Toulhoat, 2003 .

Physisorption and Chemisorption of Some n-Hydrocarbons at the Brønsted Acid Site in Zeolites 12-Membered Ring Main Channels: Ab Initio Study of the Gmelinite Structure

Lubomir Benco, Herve Toulhoat, Juergen Hafner, 2003 .

Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption

Lubomir Benco, Herve Toulhoat, Tomáš Bučko, 2004 .

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

Céline Chizallet, Philippe Sautet, Herve Toulhoat, 2010 .