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A mesoscopic model of the intermixing during nanoenergetic materials processing
Anne Hémeryck
,
M. Petrantoni
,
Alain Estève
,
C. Rossi
,
Mehdi Djafari-Rouhani
,
et al.
Journal articles
hal-00609752v1
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Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure
Anne Hémeryck
,
Jean-Marie Ducere
,
Alain Estève
,
Mehdi Djafari Rouhani
,
Georges Landa
,
et al.
E-MRS Conference, Jun 2009, Strasbourg, France
Conference papers
hal-02161161v1
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Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach
Mathilde Guiltat
,
Nicolas Salles
,
Marie Brut
,
Georges Landa
,
Nicolas Richard
,
et al.
Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩
Journal articles
hal-01574744v1
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Atomic Scale Determination of Enzyme Flexibility and Active Site Stability through Static Modes: Case of Dihydrofolate Reductase
Marie Brut
,
Alain Estève
,
Georges Landa
,
Guillaume Renvez
,
Mehdi Djafari-Rouhani
,
et al.
Journal articles
hal-01481808v1
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Stability of Frenkel pairs in Si(100) surface in the presence of germanium and oxygen atoms
S. Fetah
,
A. Chikouche
,
A. Dkhissi
,
Georges Landa
,
P. Pochet
Journal articles
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hal-01481809v1
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First-principles study of near surface point defects stability in Si (100) and SiGe(100)
S. Fetah
,
A. Chikouche
,
A. Dkhissi
,
A. Esteve
,
M. Djafari Rouhani
,
et al.
Journal articles
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hal-01481811v1
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Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(111) surface reactions
M. Petrantoni
,
Anne Hémeryck
,
J. -M. Ducere
,
A. Esteve
,
C. Rossi
,
et al.
Journal articles
istex
hal-01481812v1
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Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics
Ruth Elena Tichauer
,
Gilles Favre
,
Stéphanie Cabantous
,
Georges Landa
,
Anne Hémeryck
,
et al.
Journal articles
hal-01880032v1
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Nanoscale pressure effects in individual double-wall carbon nanotubes
Pascal Puech
,
E Flahaut
,
A Sapelkin
,
H Hubel
,
Dj Dunstan
,
et al.
Journal articles
hal-01481822v1
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The Static Modes: An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility
Marie Brut
,
Alain Estève
,
Georges Landa
,
Guillaume Renvez
,
Mehdi Djafari-Rouhani
Journal articles
istex
hal-01801802v1
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Mimicking DNA stretching with the Static Mode method: Shear stress versus transverse pulling stress
Marie Brut
,
Alain Estève
,
Georges Landa
,
Mehdi Djafari-Rouhani
Journal articles
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hal-01801823v1
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CO and CO2 detection by SnO2: a DFT study
Jean-Marie Ducere
,
Anne Hémeryck
,
Alain Estève
,
Mehdi Djafari Rouhani
,
Georges Landa
,
et al.
E-MRS Conference, Jun 2009, Strasbourg, France
Conference papers
hal-02161148v1
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Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study
Daniel Esteve
,
J. -M. Ducere
,
A. Esteve
,
Georges Landa
,
M. Djafari Rouhani
Journal articles
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hal-01481806v1
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The Static Modes: An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility
M. Brut
,
A. Esteve
,
Georges Landa
,
G. Renvez
,
M. Djafari Rouhani
Journal articles
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hal-01481817v1
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A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases
Jean-Marie Ducere
,
Anne Hémeryck
,
Alain Estève
,
Mehdi Djafari-Rouhani
,
Georges Landa
,
et al.
Journal articles
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hal-01481805v1
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A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer
Anne Hémeryck
,
Alain Estève
,
Nicolas Richard
,
Mehdi Djafari-Rouhani
,
Georges Landa
Journal articles
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hal-01575991v1
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Bringing aptamers into technologies: Impact of spacer terminations
Marie Brut
,
Ana Trapaidze
,
Alain Estève
,
Aurélien Bancaud
,
Damien Estève
,
et al.
Journal articles
hal-01801821v1
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The electrostatic probe: a tool for the investigation of the A beta(1-16) peptide deformations using the static modes
Guillaume Renvez
,
Alain Estève
,
Georges Landa
,
Marie Brut
,
Mehdi Djafari-Rouhani
,
et al.
Journal articles
hal-01481810v1
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Insights into crystalline preorganization of gas-phase precursors: Densification mechanisms
Stphane Olivier
,
Jean-Marie Ducere
,
Cedric Mastail
,
Georges Landa
,
Alain Estève
,
et al.
Journal articles
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hal-01481820v1
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A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules
Alain Estève
,
Adeline Bail
,
Georges Landa
,
Ahmed Dkhissi
,
Marie Brut
,
et al.
Journal articles
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hal-01481821v1
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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
,
et al.
Journal articles
hal-02918136v1
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Toward in Silico Biomolecular Manipulation through Static Modes: Atomic Scale Characterization of HIV-1 Protease Flexibility
Marie Brut
,
Alain Estève
,
Georges Landa
,
Mehdi Djafari-Rouhani
Journal articles
hal-01481802v1
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Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition
C. Mastail
,
C. Lanthony
,
S. Olivier
,
J. -M. Ducere
,
Georges Landa
,
et al.
Journal articles
istex
hal-01481807v1
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Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study
Jean-Marie Ducere
,
Alain Estève
,
Ahmed Dkhissi
,
Mehdi Djafari-Rouhani
,
Georges Landa
Journal articles
hal-01481816v1
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Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation
A. Dkhissi
,
A. K. Upadhyay
,
Anne Hémeryck
,
A. Esteve
,
Georges Landa
,
et al.
Journal articles
hal-01481819v1
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Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems
Foulon Lionel
,
Anne Hémeryck
,
Georges Landa
,
Marie Brut
APS March Meeting 2021, Mar 2021, Dallas (virtual), United States
Conference papers
hal-03435781v1
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Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes
Lionel Foulon
,
Anne Hémeryck
,
Georges Landa
,
Marie Brut
Journal articles
hal-03674113v1
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Deformation of thiolated nucleic acid deposited on a silicon surface: A Static Mode approach
Marie Brut
,
Alain Estève
,
Georges Landa
,
Guillaume Renvez
,
Mehdi Djafari-Rouhani
,
et al.
Journal articles
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hal-01481814v1
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A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: first principles calculations, scanning tunneling microscopy and Auger spectroscopy
Amani Migaou
,
Brice Sarpi
,
Mathilde Guiltat
,
Kevin Payen
,
Rachid Daineche
,
et al.
Journal articles
hal-01407766v1
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Ge clusters in Si matrix: structure and dynamics
J. Dalla Torre
,
N. Barriquand
,
Mehdi Djafari-Rouhani
,
Georges Landa
The European Physical Journal B: Condensed Matter and Complex Systems, 1999, 12 (3), pp.343-346. ⟨10.1007/s100510051014⟩
Journal articles
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hal-00148776v1
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