Search - LAAS - Laboratoire d'Analyse et d'Architecture des Systèmes Access content directly

Filter your results

35 Results
authIdHal_s : georges-landa
Image document

A mesoscopic model of the intermixing during nanoenergetic materials processing

Anne Hémeryck , M. Petrantoni , Alain Estève , C. Rossi , Mehdi Djafari-Rouhani , et al.
Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.125. ⟨10.1016/j.jpcs.2009.07.019⟩
Journal articles hal-00609752v1

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
Image document

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

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 of Physical Chemistry B, 2011, 115 (7), pp.1616-1622. ⟨10.1021/jp109874z⟩
Journal articles hal-01481808v1

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
Microelectronic Engineering, 2011, 88 (4), pp.503-505. ⟨10.1016/j.mee.2010.11.044⟩
Journal articles istex hal-01481809v1

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.
Thin Solid Films, 2010, 518 (9), pp.2418-2421. ⟨10.1016/j.tsf.2009.09.182⟩
Journal articles istex hal-01481811v1

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 of Physics and Chemistry of Solids, 2010, 71 (2), pp.130-133. ⟨10.1016/j.jpcs.2009.08.010⟩
Journal articles istex hal-01481812v1

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.
Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩
Journal articles hal-01880032v1
Image document

Nanoscale pressure effects in individual double-wall carbon nanotubes

Pascal Puech , E Flahaut , A Sapelkin , H Hubel , Dj Dunstan , et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73 (23), ⟨10.1103/PhysRevB.73.233408⟩
Journal articles hal-01481822v1

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
European Physical Journal E: Soft matter and biological physics, 2009, 28 (1), pp.17 - 25. ⟨10.1140/epje/i2008-10397-0⟩
Journal articles istex hal-01801802v1

Mimicking DNA stretching with the Static Mode method: Shear stress versus transverse pulling stress

Marie Brut , Alain Estève , Georges Landa , Mehdi Djafari-Rouhani
European Physical Journal E: Soft matter and biological physics, 2012, 35 (8), pp.art ID 75. ⟨10.1140/epje/i2012-12075-0⟩
Journal articles istex hal-01801823v1

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

Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study

Daniel Esteve , J. -M. Ducere , A. Esteve , Georges Landa , M. Djafari Rouhani
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2012, 606 (1-2), pp.7-11. ⟨10.1016/j.susc.2011.08.009⟩
Journal articles istex hal-01481806v1

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
European Physical Journal E: Soft matter and biological physics, 2009, 28 (1), pp.17-25. ⟨10.1140/epje/i2008-10397-0⟩
Journal articles istex hal-01481817v1

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 of Computational Chemistry, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩
Journal articles istex hal-01481805v1

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
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2009, 603 (13), pp.2132-2137. ⟨10.1016/j.susc.2009.04.014⟩
Journal articles istex hal-01575991v1

Bringing aptamers into technologies: Impact of spacer terminations

Marie Brut , Ana Trapaidze , Alain Estève , Aurélien Bancaud , Damien Estève , et al.
Applied Physics Letters, 2012, 100 (16), pp.163702. ⟨10.1063/1.4704658⟩
Journal articles hal-01801821v1

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.
Physical Chemistry Chemical Physics, 2011, 13 (32), pp.14611-14616. ⟨10.1039/c1cp20603f⟩
Journal articles hal-01481810v1

Insights into crystalline preorganization of gas-phase precursors: Densification mechanisms

Stphane Olivier , Jean-Marie Ducere , Cedric Mastail , Georges Landa , Alain Estève , et al.
Chemistry of Materials, 2008, 20 (4), pp.1555-1560. ⟨10.1021/cm071740a⟩
Journal articles istex hal-01481820v1

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.
Chemical Physics, 2007, 340 (1-3), pp.12-16. ⟨10.1016/j.chemphys.2007.06.054⟩
Journal articles istex hal-01481821v1
Image document

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 of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩
Journal articles hal-02918136v1

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 of Physical Chemistry B, 2014, 118 (11), pp.2821-2830. ⟨10.1021/jp4113156⟩
Journal articles hal-01481802v1

Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition

C. Mastail , C. Lanthony , S. Olivier , J. -M. Ducere , Georges Landa , et al.
Thin Solid Films, 2012, 520 (14), pp.4559-4563. ⟨10.1016/j.tsf.2011.10.125⟩
Journal articles istex hal-01481807v1

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 of Physical Chemistry C, 2009, 113 (35), pp.15652-15657. ⟨10.1021/jp9021213⟩
Journal articles hal-01481816v1

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.
Applied Physics Letters, 2009, 94 (4), ⟨10.1063/1.3076092⟩
Journal articles hal-01481819v1

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
Image document

Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes

Lionel Foulon , Anne Hémeryck , Georges Landa , Marie Brut
Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩
Journal articles hal-03674113v1

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.
Materials Science and Engineering: B, 2010, 169 (1-3), pp.23-27. ⟨10.1016/j.mseb.2009.11.014⟩
Journal articles istex hal-01481814v1
Image document

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 of Chemical Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩
Journal articles hal-01407766v1
Image document

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 istex hal-00148776v1