The electrostatic probe: a tool for the investigation of the αβ(1-16) peptide deformations using the Static Modes

G. Renvez, A. Estève, M. Brut, G., M. Djafari Rouhani, A. Dkhissi

Physical Chemistry Chemical Physics 13 (2011) 14611 
 
Multi-scale modelling of silicon nanocrystals synthesis by low pressure chemical vapor deposition
I. Zahi, P. Mur, P. Blaise, A. Estève, M. Djafari Rouhani, H. Vergnes, B. Caussat
Thin Solid Films 519 (2011) 7650

Effects of solvation shells and cluster size on the reaction of aluminium clusters with water
W. Mou, S. Ohmura, A. Hémeryck, F. Shimojo, R.K. Kalia, A. Nakano, P. Vashista
AIP Advances 1 (2011) 042149

2010

First-principles study of near surface point defects stability in Si (100) and SiGe (100)
S. Fetah, A. Dkhissi, A. Estève, M. Djafari Rouhani, G. Landa, P. Pochet, A. Chikouche
Thin Solid Films 518 (2010) 2418
 
Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic model-system: Ni/Al (111) surface reactions
M. Petrantoni, A. Hémeryck, J.M. Ducéré, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa
Journal of Physics and Chemistry of Solids 71 (2010) 130
 
A mesoscopic model of the intermixing during nanoenergetic materials processing
A. Hémeryck, M. Petrantoni, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa
Journal of Physics and Chemistry of Solids 71 (2010) 125
 
Deformation of thiolated nucleic acid deposited on a silicon surface: a static mode approach
M. Brut, A. Estève, G. Landa, G. Renvez, M. Djafari Rouhani, D. Gauchard
Materials Science and Engineering B 169 (2010) 23
 
Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing
M. Petrantoni, A. Hémeryck, J.M. Ducéré, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa
Journal of Vacuum Science & Technology A: Vacuum Surfaces and Films 28 (2010) L15

Nanopatterning Si(111) surfaces as a selective surface-chemistry route
D.J. Michalak, S. Rivillon Amy, D. Aureau, M. Dai, A. Estève, Y.J. Chabal
Nature Materials 9 (2010) 266

2009

The Static Modes : An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility
M. Brut, A. Estève, G. Landa, G. Renvez, M. Djafari Rouhani
The European Physical Journal E 28 (2009) 17 (on cover)
 
Evidence of the non reactivity of Ge during the initial stage of SiGe oxidation
A. Dkhissi, A.K. Upadhyay, A. Hémeryck, A. Estève, G. Landa, M. Djafari Rouhani
Applied Physics Letters 94 (2009) 041912
 
Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation
A. Dkhissi, G. Mazaleyrat, A. Estève, M. Djafari Rouhani
Physical Chemistry Chemical Physics 11 (2009) 3701

Fundamental steps towards interface amorphization during silicon oxidation
A. Hémeryck, A. Estève, N. Richard, M. Djafari Rouhani, Y.J. Chabal
Physical Review B 79 (2009) 035317
 
A kinetic Monte Carlo study of the initial stage of silicon oxidation: basic mechanisms-induced partial ordering of the oxide interfacial layer
A. Hémeryck, A. Estève, N. Richard, M. Djafari Rouhani, G. Landa
Surface Science 603 (2009) 2132 
 
Logiciel Hikad : modéliser l’organisation atomique durant la croissance de HfO2 sur silicium
A. Estève, M. Djafari Rouhani, A. Dkhissi, C. Mastail, G. Landa, A. Hémeryck, N. Richard
Les Techniques de l’Ingénieur RE123 (2009)
 
Étude ab initio des premières étapes de l’oxydation du silicium
A. Hémeryck, A. Estève, N. Richard, M. Djafari Rouhani and Y.J. Chabal
Chocs Avancées (2009) 24

Atomic Scale Simulation of Thin Film Growth by Kinetic Monte Carlo Method
A. Ali Messaoud, A. Chikouche, A. Estève, M. Djafari Rouhani
International Journal of Recent Trends in Engineering 2 (2009) 85

2008

Multiscale modeling of the atomic layer deposition of HfO2 thin film grown on silicon: how to deal with a Kinetic Monte Carlo procedure
A. Dkhissi, A. Estève, C. Mastail, S. Olivier, G. Mazaleyrat, L. Jeloaica, M. Djafari Rouhani
Journal of Chemical Theory and Computation 4 (2008) 1915
 
Insights into Crystalline Preorganization of Gas-Phase Precursors: Densification Mechanisms
S. Olivier, J-M. Ducéré, C. Mastail, G. Landa, A. Estève, M. Djafari Rouhani
Chemistry of Materials 20 (2008) 1555

Nanoscale actuation of electrokinteic flows on thermoreversible surfaces
G. Paumier, J. Soudor, A-M. Gue, F. Vinet, M. Li, Y.J. Chabal, A. Estève, M. Djafari Rouhani
Electrophoresis 29 (2008) 1245

Investigation of the Chemical Purity of Silicon Surfaces Reacted with Liquid Methanol
D.J. Michalak, S. Rivillon Amy, A. Estève, Y.J. Chabal
Journal of Physical Chemistry C 112 (2008) 11907

Understanding the Microscopic Structure of SAMs/SiO2 Interfaces in the Presence of Water Using First-Principles Modeling
A. Dkhissi, A. Estève, M. Djafari Rouhani, L. Jeloaica
Journal of Physical Chemistry C 112 (2008) 5567

2007

Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2x1)
A. Hémeryck, A. Mayne, N. Richard, A. Estève, Y.J. Chabal, M. Djafari Rouhani, G. Dujardin, G. Comtet
Journal of Chemical Physics 126 (2007) 114707
 
A new insight into the understanding of the collapsed form of poly(N-isopropylacrylamide) molecules
A. Estève, A. Bail, G. Landa, A. Dkhissi, M. Brut, M. Djafari Rouhani, J. Sudor, A-M. Gué
Chemical Physics 340 (2007) 12

Diffusion of oxygen atom in the topmost layer of the Si(100) surface: Structures and oxidation kinetics
A. Hémeryck, N. Richard, A. Estève, M. Djafari Rouhani
Surface Science 601 (2007) 2339
 
Active oxidation: silicon etching and oxide decomposition basic mechanisms using Density Functional Theory
A. Hémeryck, N. Richard, A. Estève, M. Djafari Rouhani
Surface Science 601 (2007) 2082 

Multi-scale modeling of oxygen molecule adsorption on a Si(100)-p(2x2) surface
A. Hémeryck, N. Richard, A. Estève, M. Djafari Rouhani
Journal of Non-Crystalline Solids 353 (2007) 594 
 
Towards multiscale modeling of Si nanocrystals LPCVD deposition on SiO2: From ab initio calculations to reactor scale simulation
I. Zahi, H. Vergnes, B. Caussat, A. Estève, M. Djafari Rouhani, P. Mur, P. Blaise, E. Scheid
Surface and Coatings Technology 201 (2007) 8854
 
Oxidation of silicon: how to deal with a Kinetic Monte Carlo approach
A. Ali Messaoud, A. Hémeryck, A. Estève, M. Djafari Rouhani, G. Landa
Material Research Society Symposium Proceedings 996 (2007)
 
Modeling of silicon nanodots nucleation and growth deposited by LPCVD on SiO2 : from molecule/surface Interactions to Reactor Scale Simulations
I. Zahi, H. Vergnes, B. Caussat, A. Estève, M. Djafari Rouhani, P. Mur, P. Blaise, E. Scheid
Material Research Society Symposium Proceedings 959 (2007)

PhD Manuscripts

Modélisation et simulation du dépôt des oxydes à forte permittivité par la technique du Monte-Carlo cinétique
Cédric MASTAIL
defended on December 9th 2010

Nanomatériaux énergétiques sur puce : élaboration, modélisation et caractérisation
Marine PETRANTONI
defended on December 6th 2010

Application des modes statiques à l'étude de la flexibilité des protéines : vers un processus de docking
Guillaume RENVEZ
defended on June 25th 2010

Nouvelle approche méthodologique pour la prise en compte de la flexibilité dans les interactions entre molécules biologiques : Les Modes Statiques
Marie BRUT
defended on  March 5th 2009

Modélisation multi-échelles des mécanismes de nucléation/croissance lors de la synthèse de nanoplots de silicium par LPCVD pour les nouvelles générations de mémoires non volatiles
Ilyes ZAHI

defended on January 23rd 2009

Modélisation à l'échelle atomique des premiers stades de l'oxydation du silicium : Théorie de la Fonctionnelle de la Densité et Monte Carlo cinétique
Anne HEMERYCK
defended on January 22nd 2008

Etude ab initio des mécanismes réactionnels dans la phase initiale du dépôt par couches atomiques des oxydes à moyenne et forte permittivité
Léonard JELOAICA
defended on July 13th 2006

Modélisation multi-échelles de la croissance des oxydes à fortes permittivités : Simulation Monte Carlo cinétique
Guillaume MAZALEYRAT
defended on January 4th 2006

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