Publications

PUBLICATIONS

Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches
Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, Nicolas Richard, Georges Landa, Vincent Goiffon, Stefano de Gironcoli, Anne Hémeryck, Normand Mousseau
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (10), pp.6726-6734.

Tichauer, Ruth H.; Favre, Gilles; Cabantous, Stephanie; Landa, Georges; Hemryck, Anne; Brut, Marie
Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics
BIOPHYSICAL JOURNAL   Volume: 115   Issue: 8   Pages: 1417-1430 , 2018

Guiltat, M.; Salles, N.; Brut, M.; Salles, N.; Brut, M.; Landa, G.; Richard, N.; Vizzini, S.; Hemeryck, A.)]
Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING   Volume: 25   Issue: 6     Article Number: 064005   Published: SEP 1 2017

Migaou, Amani; Sarpi, Brice; Guiltat, Mathilde; Payen, Kevin; Daineche, Rachid; Landa, Georges; Vizzini, Sebastien; Hemeryck, Anne
A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: First principles calculations, scanning tunneling microscopy, and Auger spectroscopy
JOURNAL OF CHEMICAL PHYSICS   Volume: 144   Issue: 19  2016   Article Number: 194708 

M. Brut, A.Estève, G. Landa, M. Djafari-Rouhani
Toward in Silico Biomolecular Manipulation through Static Modes: Atomic Scale Characterization of HIV-1 Protease Flexibility
JOURNAL OF PHYSICAL CHEMISTRY B, Volume: 118, Issue: 11,Pages: 2821-2830, March 2014, DOI: 10.1021/jp4113156

J.M.DUCERE, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI, D.ESTEVE
Tail effect on trihydroxysilanes dimerization: a dispersion-corrected density functional theory study
Surface Science, Vol.606, N°1-2, pp.7-11, Janvier 2012, DOI: http://dx.doi.org/10.1016/j.nano.2011.08.009

C.MASTAIL, C.LANTHONY, S.OLIVIER, J.M.DUCERE, A.DKHISSI, G.LANDA, A.ESTEVE, M.DJAFARI ROUHANI, N.RICHARD
Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition
Thin Solid Films, Vol.520, N°14, pp.4559-4563, Mai 2012

M.BRUT, A.ESTEVE, D.ESTEVE, G.LANDA, M.DJAFARI ROUHANI
Mimicking DNA stretching with the Static Mode Method: shear stress versus transverse pulling stress
The European Physical Journal E, art. 75, Vol.35, N°8, Août 2012

J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, P.MENINI, C.TROPIS, A.MAISONNAT, P.FAU, B.CHAUDRET
A computational chemist approach to Gas sensors: modeling the response of SnO2 to CO, O2, and H2O gases
Journal of Computational Chemistry, Vol.33, N°3, pp.247-258, Janvier 2012, DOI: 10.1002/jcc.21959

J.M.DUCERE, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
Evidence of self-assembled monolayers pré-organisation prior to surface contact: a first principles study
The Journal of Physical Chemistry C, Vol.113, N°35, pp.15652-15657, Septembre 2009

A. A. MESSAOUD, A. CHIKOUCHE, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI
Atomic Scale Siimulation of Thin Film Growth by Kinetic Monte Carlo Method
International Journal of Recent Trends in Engineering, Vol.2, N°2, pp.85-88, Novembre 2009

A.DKHISSI, A.K.UPADHYAY, A.HEMERYCK, A.ESTEVE, G.LANDA, P.POCHET, M.DJAFARI ROUHANI
Evidence of the Ge non-reactivity during the initial stage of SiGe oxidation
Applied Physics Letters, Vol.94, 041912p., Janvier 2009

M.BRUT, A.ESTEVE, G.LANDA, G.RENVEZ, M.DJAFARI ROUHANI
The static modes: an alternative approach for the treatment of macro and bio-molecular induced-fit flexibility
The European Physical Journal E: Soft Matter and Biological Physics, Vol.28, N°1, pp.17-25, Janvier 2009

A.HEMERYCK, A.ESTEVE, N.RICHARD, M.DJAFARI ROUHANI, G.LANDA
A kinetic Monte Carlo study of the initial stage of silicon oxidation: from basic mechanisms to partial ordering of the oxide layer
Surface Science, Vol.603, N°13, pp.2132-2137, Juillet 2009

C.MASTAIL, I.BOURENNANE, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI, N.RICHARD, A.HEMERYCK
Oxidation of germanium and silicon surfaces (100): a comparative study throught DFT methodology
IOP Conference Series: Materials Science and Engineering, Vol.41, 012007p., Décembre 2012, doi:10.1088/1757-899X/41/1/012007

A.HEMERYCK, M.PETRANTONI, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, G.LANDA, D.ESTEVE
A mesoscopic model of the intermixing during nanoenergetic materials processing
Journal of Physics and Chemistry of Solids, Vol.71, N°2, pp.125-129, Février 2010

S.FETAH, A.DKHISSI, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, P.POCHET, A.CHICOUCHE
First-principles study of near surface point defects stability in Si (100) and SiGe (100)
Thin Solid Films, Vol.518, N°9, pp.2418-2421, Février 2010

G.RENVEZ, A.ESTEVE, M.BRUT, G.LANDA, M.DJAFARI ROUHANI, A.DKHISSI
The electrostatic probe: a tool for the investigations of the Abéta(1-16) peptide deformations using the static modes
Physical Chemistry Chemical Physics, Vol.13, N°32, pp.14611-14616, Décembre 2011

M.BRUT, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI, M.VAISSET
Atomic scale determination of enzyme flexibility and active site stability through static modes: case of Dihydrofolate Reductase
The journal of physical chemistry. B, Vol.115, N°7, pp.1616-1622, Février 2011

M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing
Journal of Vacuum Science & Technology A: Vacuum Surfaces and Films, Vol.28, N°6, pp.L15-L17, Novembre 2010

M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
Periodic Boundary versus Quantum cluster Approaches in the Simulation of a Nanoenergetic Model-System : Ni/Al (111) Surface Reactions
Journal of Physics and Chemistry of Solids, Vol.71, N°2, pp.130-133, Février 2010

M.BRUT, A.ESTEVE, G.LANDA, G.RENVEZ, M.DJAFARI ROUHANI, M.VAISSET, D.GAUCHARD
Deformation of thiolated nucleic acid deposited on a silicon surface: a static mode approach
Materials Science and Engineering: B, Vol.169, N°1-3, pp.23-27, Mai 2010

A.ESTEVE, M.DJAFARI ROUHANI, A.DKHISSI, C.MASTAIL, G.LANDA, A.HEMERYCK, N.RICHARD
Logiciel Hikad pour modéliser l'organisation des atomes durant la croissance de HfO2 sur silicium
Techniques de l'Ingénieur, Vol.RE 123, pp.Re 123-1-RE 123-12, Avril 2009

CONFERENCES

Invited conferences

A.ESTEVE, M.BRUT, M.DJAFARI ROUHANI, G.LANDA, A.HEMERYCK, C.ROSSI, A.BANCAUD
Designing excitations for understanding and manipulating biomolecules: a static mode approach
Conference on Materials Genome: Simulations, Synthesis, Characterization and Manufacturing, Los Angeles (USA), 4-6 Avril 2012, 29p.

C.LANTHONY, J.M.DUCERE, M.M.BAHRAMI, G.TATON, A.HEMERYCK, C.ROSSI, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI
Nanostructured energetic materials: fabrication process and atomic scale modeling
NanoSpain Conference 2012, Santander (Espagne), 27 Février - 1 Mars 2012, 1p.

M.BRUT, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, D.ESTEVE
Static mode method for the treatment of biomolecular flexibility an application to biointegrated materials
E-MRS Spring Meeting, 9-13 Mai 2011, 1p.

M.BRUT, A.ESTEVE, A.BANCAUD, D.ESTEVE, G.LANDA, M.DJAFARI ROUHANI
In silico evaluation of aptamer functionalization for integration through the static mode approach
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

M.PETRANTONI, A.ESTEVE, J.M.DUCERE, F.SEVERAC, A.HEMERYCK, M.DJAFARI ROUHANI, A.BANCAUD, G.LANDA
Nanoenergetical material on a chip: technology and modeling
International Workshop on Pyrotechnic Combustion mechanisms (WPC 2011), Reims (France), 16-19 Mai 2011, 2p.

Published conferences

C.MASTAIL, A.HEMERYCK, A.ESTEVE, N.RICHARD, M.DJAFARI ROUHANI, G.LANDA
Early silicon interstitial generation silicon oxide amorphisation via ring pattern nuclei
Symposium SiO2, Advanced Dielectrics and Related Devices 2012, Hyéres (France), 17-20 Juin 2012, 2p.

J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
CO and CO2 detection by SnO2: a DFT study
E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 1p.

A.HEMERYCK, J.M.DUCERE, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure
E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 1p.

A.HEMERYCK, M.PETRANTONI, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, G.LANDA, D.ESTEVE
A mesoscopic model of the intermixing during nanoenergetic materials processing
E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 17p.

C.MASTAIL, I.BOURENNANE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
Comparative study of primary oxidation of germanium and silicon (100) surfaces through DFT calculations
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

J.M.DUCERE, A.HEMERYCK, M.PETRANTONI, A.ESTEVE, G.LANDA, C.ROSSI, M.DJAFARI ROUHANI
Multiscale modeling of intermixing in Al/Ni multilayered materials
E-MRS Spring Meeting 2011, Nice (France), 9-13 Mai 2011, 1p.

C.MASTAIL, A.ESTEVE, N.RICHARD, M.DJAFARI ROUHANI, G.LANDA, A.HEMERYCK
Establishing the link between densification mechanisms and interface nanotructure in high-k deposition on silicon oxide: a multi scale modelling study
Symposium SiO2, Advanced Dielectrics and Related Devices 2012, Hyères (France), 17-20 Juin 2012, 2p.

C.MASTAIL, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
Multi-scale modelling of high-k deposition on silicon oxide; link between densification mechanism and interface nanostructure
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p. (Résumé)

M.BRUT, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI
In silico evaluation of the role of ATP binding in the mechanism of ATP motors
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

C.MASTAIL, N.RICHARD, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
Spontaneous ring pattern formation during the initial stage of the silicon oxidation process
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

C.MASTAIL, I.BOURENNANE, A.ESTEVE, G.LANDA, M.DJAFARI ROUHANI, N.RICHARD, A.HEMERYCK
Oxidation of germanium and silicon surfaces (100): a comparative study throught DFT methodology
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 18p.

A.HEMERYCK, D.DJAFARI ROUHANI, C.LANTHONY, A.ESTEVE, C.ROSSI, G.LANDA, M.DJAFARI ROUHANI
New phonons-induced kinetic Monte-Carlo methodology to deal with hyperthermal reactions: applications to silicon oxidation
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

F.MOUELHI, B.MEUNIER, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
CO molecules desorption and SiO2 layer formation on 4H-SiC(0001): a DFT study
E-MRS Spring Meeting 2012, Strasbourg (France), 14-18 Mai 2012, 1p.

Unpublished conferences

S.FETAH, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, P.POCHET
Thermodynamics of Frenkel pairs in Si(100), SiGe surfaces and theirs oxides
E-MRS Spring Meeting, Strasbourg (France), 7-11 Juin 2010, 2p.

M.PETRANTONI, J.M.DUCERE, H.PEZOUS, A.HEMERYCK, C.ROSSI, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
Nanomatériau énergétique sur puce: technologie, modélisation et application pour des systèmes de mise à feu et d'armement sécurisés
Rencontres DGA. Recherche et Innovation Scientifiques 2010, Paris (France), 18 Mai 2010, 2p.

M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
Matériaux énergétiques nanostructurés: étude multi-échelles de la croissance d'un système intermétallique Al/Ni
GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p.

A.ESTEVE, C.MASTAIL, M.DJAFARI ROUHANI, G.LANDA
Insight into Hf02 ALD basic growth mechanisms through a multi-level modelling approach
International Conference on Atomic Layer Deposition (ALD 2010), Séoul (Corée), 20-23 Juin 2010, 1p.

C.MASTAIL, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, N.RICHARD
Application de la modélisation multi-échelle au dépôt des matériaux à forte permittivités
Atelier du GDR CoDFT, Marseille (France), 16-17 Décembre 2010, 1p.

M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
Al/Ni intermetallic energetic system : ab initio computational approach
E-MRS 2009 , Strasbourg  (France), 8-12 Juin 2009

A.HEMERYCK, D.DJAFARI ROUHANI, C.LANTHONY, A.ESTEVE, C.ROSSI, G.LANDA, M.DJAFARI ROUHANI
A phonon induced kinetic Monte-Carlo methodology to study dry silicon oxidation
International Conference on Advanced Materials Modelling (ICAMM 2012), Nantes (France), 14-16 Juin 2012, 1p.

M.BRUT, A.ESTEVE, A.HEMERYCK, G.LANDA, X.DURAND, I.SOUSSI, M.DJAFARI ROUHANI
New simulation tools for biomolecule integration into technologies
Train2 Workshop, Toulouse (France), 19-20 Juin 2012, 37p.

J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
Modélisation multi-échelle de capteurs chimiques à base de SnO2
GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p.

A.HEMERYCK, N.RICHARD, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, Y.J.CHABAL, A.J.MAYNE, G.DUJARDIN, G.COMTET
L'oxydation thermique du silicium par une approche multi-échelle
GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p.