|
Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation
Antoine Marie
,
Pina Romaniello
,
Xavier Blase
,
Pierre-François Loos
Article dans une revue
hal-04794754
v1
|
|
Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent GW calculations.
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-04951289
v1
|
|
Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels
Iryna Knysh
,
Denez Raimbault
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-04542533
v1
|
|
Polarizable Continuum Models and Green’s Function GW Formalism: On the Dynamics of the Solvent Electrons
Ivan Duchemin
,
David Amblard
,
Xavier Blase
Article dans une revue
hal-04752298
v1
|
|
Disentangling the multiorbital contributions of excitons by photoemission exciton tomography
Wiebke Bennecke
,
Andreas Windischbacher
,
David Schmitt
,
Jan Philipp Bange
,
Ralf Hemm
et al.
Article dans une revue
hal-04483439
v1
|
|
From Many-Body Ab Initio to Effective Excitonic Models: A Versatile Mapping Approach Including Environmental Embedding Effects
Mauricio Rodriguez-Mayorga
,
Xavier Blase
,
Ivan Duchemin
,
Gabriele d'Avino
Article dans une revue
hal-04909201
v1
|
|
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods
Iryna Knysh
,
Filippo Lipparini
,
Aymeric Blondel
,
Ivan Duchemin
,
Xavier Blase
et al.
Article dans une revue
hal-04708776
v1
|
|
Preempted phonon-mediated superconductivity in the infinite-layer nickelates
Q. Meier
,
J. de Vaulx
,
F. Bernardini
,
A. Botana
,
Xavier Blase
et al.
Article dans une revue
hal-04297759
v1
|
|
Static versus dynamically polarizable environments within the many-body GW formalism
David Amblard
,
Xavier Blase
,
Ivan Duchemin
Article dans une revue
hal-04548581
v1
|
|
Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach
David Amblard
,
Xavier Blase
,
Ivan Duchemin
Article dans une revue
hal-04256157
v1
|
|
Exploring Bethe–Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push–Pull Oligomers
Iryna Knysh
,
Jose Villalobos-Castro
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-04137107
v1
|
|
Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations
José D J Villalobos-Castro
,
Iryna Knysh
,
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-04159821
v1
|
|
Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/ GW , and TD-DFT values
Iryna Knysh
,
Jose Villalobos-Castro
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-04795908
v1
|
|
Excited state potential energy surfaces of N -phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT
Iryna Knysh
,
Kelvine Letellier
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-04087277
v1
|
|
Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better
Massimiliano Comin
,
Vincent Lemaur
,
Andrea Giunchi
,
David Beljonne
,
Xavier Blase
et al.
Article dans une revue
hal-03749933
v1
|
|
Modeling of excited state potential energy surfaces with the Bethe–Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist
Iryna Knysh
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-03854780
v1
|
|
Doping‐Induced Dielectric Catastrophe Prompts Free‐Carrier Release in Organic Semiconductors
Massimiliano Comin
,
Simone Fratini
,
Xavier Blase
,
Gabriele d'Avino
Article dans une revue
hal-03411943
v1
|
|
Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments G W approach
David Amblard
,
Gabriele d'Avino
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-03703875
v1
|
|
Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study
Aseem Rajan Kshirsagar
,
Xavier Blase
,
Claudio Attaccalite
,
Roberta Poloni
Article dans une revue
hal-03359643
v1
|
|
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-03211752
v1
|
|
Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach
Michael Winter
,
Manon Bousquet
,
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-03360845
v1
|
|
Reference Energies for Intramolecular Charge-Transfer Excitations
Pierre-Francois Loos
,
Massimiliano Comin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-03160172
v2
|
|
Bethe–Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal–Organic Frameworks Using Molecular and Periodic Models
Aseem Rajan Kshirsagar
,
Claudio Attaccalite
,
Xavier Blase
,
Jing Li
,
Roberta Poloni
Article dans une revue
hal-03359630
v1
|
|
Ab initio many-body GW correlations in the electronic structure of LaNiO2
Valerio Olevano
,
Fabio Bernardini
,
Xavier Blase
,
Andres Cano
Article dans une revue
hal-02534224
v2
|
|
Accurate Prediction of the S 1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations
Aseem Rajan Kshirsagar
,
Gabriele D’avino
,
Xavier Blase
,
Jing Li
,
Roberta Poloni
Article dans une revue
hal-02503936
v1
|
|
Infinite-layer fluoro-nickelates as d9 model materials
Fabio Bernardini
,
Valerio Olevano
,
Xavier Blase
,
Andrés Cano
Article dans une revue
hal-03357480
v1
|
|
Optical properties of graphene quantum dots: the role of chiral symmetry
Denis M. Basko
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-02518167
v1
|
|
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos
,
Anthony Scemama
,
Ivan Duchemin
,
Denis Jacquemin
,
Xavier Blase
Article dans une revue
hal-02475410
v1
|
|
Robust Analytic-Continuation Approach to Many-Body GW Calculations
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-02766493
v1
|
|
Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation
Pierre-Francois Loos
,
Xavier Blase
Article dans une revue
hal-02907956
v2
|
|
Orientation dependent molecular electrostatics drives efficient charge generation in homojunction organic solar cells
Yifan Dong
,
Vasileios C Nikolis
,
Felix Talnack
,
Yi-Chun Chin
,
Johannes Benduhn
et al.
Article dans une revue
hal-03011267
v1
|
|
The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
Xavier Blase
,
Ivan Duchemin
,
Denis Jacquemin
,
Pierre-Francois Loos
Article dans une revue
hal-02873004
v1
|
|
Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation
Jing Li
,
Ivan Duchemin
,
Xavier Blase
,
Valerio Olevano
Article dans une revue
hal-04155679
v1
|
|
Host dependence of the electron affinity of molecular dopants
Jing Li
,
Ivan Duchemin
,
Otello Maria Roscioni
,
Pascal Friederich
,
Marie Anderson
et al.
Article dans une revue
hal-01908090
v1
|
|
Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-02138946
v1
|
|
The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features
Ivan Duchemin
,
Ciro A Guido
,
Denis Jacquemin
,
Xavier Blase
Article dans une revue
hal-01908091
v1
|
|
Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory
Jing Li
,
Gabriele d'Avino
,
Ivan Duchemin
,
David Beljonne
,
Xavier Blase
Article dans une revue
hal-01715820
v1
|
|
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
Xavier Blase
,
Ivan Duchemin
,
Denis Jacquemin
Article dans une revue
hal-01715822
v1
|
|
Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods
Sabine Körbel
,
Paul Boulanger
,
Xavier Blase
,
Miguel Marques
,
Silvana Botti
Article dans une revue
hal-02000499
v1
|
|
Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study
Nicolas Dardenne
,
Roberto Cardia
,
Jing Li
,
Giuliano Malloci
,
Giancarlo Cappellini
et al.
Article dans une revue
hal-01633541
v1
|
|
Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD ?
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-01550200
v1
|
|
Helium atom excitations by the GW and Bethe-Salpeter many-body formalism
Jing Li
,
Markus Holzmann
,
Ivan Duchemin
,
Xavier Blase
,
Valerio Olevano
Article dans une revue
hal-01558377
v1
|
|
Benchmark of Bethe-Salpeter for Triplet Excited-States
Denis Jacquemin
,
Ivan Duchemin
,
Aymeric Blondel
,
Xavier Blase
Article dans une revue
hal-01625571
v1
|
|
Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
Cloé Azarias
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-01633511
v1
|
|
Calculations of n →π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/ GW Descriptions
Cloé Azarias
,
Chloé Habert
,
Šimon Budzák
,
Xavier Blase
,
Ivan Duchemin
et al.
Article dans une revue
hal-02000691
v1
|
|
Correlated electron-hole mechanism for molecular doping in organic semiconductors
Jing Li
,
Gabriele d'Avino
,
Anton Pershin
,
Denis Jacquemin
,
Ivan Duchemin
et al.
Article dans une revue
hal-01625561
v1
|
|
Modeling the Photochrome–TiO 2 Interface with Bethe–Salpeter and Time-Dependent Density Functional Theory Methods
Daniel Escudero
,
Ivan Duchemin
,
Xavier Blase
,
Denis Jacquemin
Article dans une revue
hal-01625569
v1
|
|
Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals
Ivan Duchemin
,
Jing Li
,
Xavier Blase
Article dans une revue
hal-01633509
v1
|
|
Electronic and optical properties of hexathiapentacene in the gas and crystal phases
R. Cardia
,
G. Malloci
,
G. Rignanese
,
Xavier Blase
,
E. Molteni
et al.
Article dans une revue
hal-01633569
v1
|
|
Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach
Ivan Duchemin
,
Denis Jacquemin
,
Xavier Blase
Article dans une revue
hal-01633579
v1
|
|
Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths
Denis Jacquemin
,
Ivan Duchemin
,
Aymeric Blondel
,
Xavier Blase
Article dans une revue
hal-01633513
v1
|
|
Assessment of the convergence of partially self-consistent BSE/GW calculations
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
cea-01849852
v1
|
|
Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
Jing Li
,
Gabriele D’avino
,
Ivan Duchemin
,
David Beljonne
,
Xavier Blase
Article dans une revue
hal-01633561
v1
|
|
GW and Bethe-Salpeter study of small water clusters
Paul Boulanger
,
Fabien Bruneval
,
Marivi Fernandez-Serra
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-01633590
v1
|
|
Exploring approximations to the GW self-energy ionic gradients
Carina Faber
,
Paul Boulanger
,
Claudio Attaccalite
,
E. Cannuccia
,
I. Duchemin
et al.
Article dans une revue
hal-01110455
v1
|
|
First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy
Dorota Niedzialek
,
Ivan Duchemin
,
Thiago Branquinho De Queiroz
,
Silvio Osella
,
Akshay Rao
et al.
Article dans une revue
istex
hal-01616549
v1
|
|
Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-01611291
v1
|
|
Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries
Nicolas Dardenne
,
Xavier Blase
,
Geoffroy Hautier
,
Jean-Christophe Charlier
,
Gian-Marco Rignanese
Article dans une revue
hal-01874536
v1
|
|
0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-01611292
v1
|
|
Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?
Tobias Hahn
,
Johannes Geiger
,
Xavier Blase
,
Ivan Duchemin
,
Dorota Niedzialek
et al.
Article dans une revue
istex
hal-01611030
v1
|
|
Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms
Carina Faber
,
Paul Boulanger
,
Claudio Attaccalite
,
Ivan Duchemin
,
Xavier Blase
Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences (1934–1990), 2014, 372 (2011), pp.20130271. ⟨10.1098/rsta.2013.0271⟩
Article dans une revue
hal-00978401
v1
|
|
Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
Paul Boulanger
,
Siwar Chibani
,
Boris Le Guennic
,
Ivan Duchemin
,
Xavier Blase
et al.
Article dans une revue
hal-01088589
v1
|
|
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach
Paul Boulanger
,
Denis Jacquemin
,
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-00959976
v1
|
|
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
Sabine Körbel
,
Paul Boulanger
,
Ivan Duchemin
,
Xavier Blase
,
Miguel A. L. Marques
et al.
Article dans une revue
hal-01369065
v1
|
|
Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube
Alessandro Siria
,
Philippe Poncharal
,
A.-L. Biance
,
Rémy Fulcrand
,
Xavier Blase
et al.
Article dans une revue
hal-00959984
v1
|
|
Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study
Ivan Duchemin
,
Xavier Blase
Article dans une revue
hal-00835053
v1
|
|
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
Carina Faber
,
Paul Boulanger
,
Ivan Duchemin
,
Claudio Attaccalite
,
Xavier Blase
Article dans une revue
hal-00913648
v1
|
|
Thickness dependence of the superconducting critical temperature in heavily doped Si:B epilayers
Audrey Grockowiak
,
Thierry Klein
,
Hervé Cercellier
,
Florence Lévy-Bertrand
,
Xavier Blase
et al.
Article dans une revue
hal-00957153
v1
|
|
Les semi-conducteurs supraconducteurs du groupe IV
Thierry Klein
,
Xavier Blase
,
Christophe Marcenat
,
Claude Chapelier
,
Etienne Bustarret
Article dans une revue
hal-03070859
v1
|
|
Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory
S. Ciuchi
,
R. C. Hatch
,
H. Höchst
,
Carina Faber
,
Xavier Blase
et al.
Article dans une revue
hal-00757763
v1
|
|
Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
Carina Faber
,
Ivan Duchemin
,
Thierry Deutsch
,
Claudio Attaccalite
,
Valerio Olevano
et al.
Article dans une revue
hal-00730389
v1
|
|
Electron-phonon coupling in the C60 fullerene within the many-body GW approach
Xavier Blase
,
Carina Faber
,
Jonathan Laflamme Janssen
,
Michel Côté
,
Erich Runge
Article dans une revue
hal-00935114
v1
|
|
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
Xavier Blase
,
Ivan Duchemin
Article dans une revue
hal-00835050
v1
|
|
Many-body Green's function study of coumarins for dye-sensitized solar cells
Carina Faber
,
Ivan Duchemin
,
Thierry Deutsch
,
Xavier Blase
Article dans une revue
hal-00835051
v1
|
|
Superconductivity in doped clathrates, diamond and silicon
Xavier Blase
Article dans une revue
istex
hal-00992828
v1
|
|
First-principles GW calculations for DNA and RNA nucleobases
Carina Faber
,
Claudio Attaccalite
,
Valerio Olevano
,
Erich Runge
,
Xavier Blase
Article dans une revue
hal-00626223
v1
|
|
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
Xavier Blase
,
Claudio Attaccalite
Article dans une revue
hal-00626221
v1
|
|
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
Xavier Blase
,
Claudio Attaccalite
,
Valerio Olevano
Article dans une revue
hal-00626224
v1
|
|
Boron-nitride and boron-carbonitride nanotubes: synthesis, characterization and theory
R. Arenal de La Concha
,
Xavier Blase
,
Annick Loiseau
Article dans une revue
hal-00992772
v1
|
|
Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes
Alejandro Lopez-Bezanilla
,
Xavier Blase
,
Stephan Roche
Article dans une revue
hal-00992791
v1
|
|
Radial breathing mode in silicon nanowires: An ab initio study
Xavier Blase
,
M.V. Fernandez-Serra
,
E. Bourgeois
Article dans une revue
hal-00935127
v1
|
|
Electronic properties of epitaxial graphene
Claire Berger
,
Jean-Yves Veuillen
,
Laurence Magaud
,
Pierre Mallet
,
Valerio Olevano
et al.
Article dans une revue
hal-01002862
v1
|
|
Mobility gaps in disordered graphene-based materials: an ab initio-based tight-binding approach to mesoscopic transport
Blanca Biel
,
Alessandro Cresti
,
Rémi Avriller
,
Simon Dubois
,
Alejandro Lopez-Bezanilla
et al.
Physica Status Solidi C: Current Topics in Solid State Physics, 2010, Special Issue: 10th International Conference Trends in Nanotechnology (TNT 2009), 7 (11-12), pp.2628-2631. ⟨10.1002/pssc.200983826⟩
Article dans une revue
istex
hal-01560963
v1
|
|
Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys
Y.M. Niquet
,
Denis Rideau
,
C. Tavernier
,
H. Jaouen
,
Xavier Blase
Article dans une revue
hal-00992736
v1
|
|
Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale
Alejandro Lopez-Bezanilla
,
François Triozon
,
Sylvain Latil
,
Xavier Blase
,
Stephan Roche
Article dans une revue
hal-00992756
v1
|
|
Resonant spin-filtering in cobalt decorated nanotubes
Xavier Blase
,
E. Margine
Article dans une revue
hal-03070866
v1
|
|
Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
Blanca Biel
,
Xavier Blase
,
François Triozon
,
Stephan Roche
Article dans une revue
hal-00992765
v1
|
|
Superconducting group-IV semiconductors
Xavier Blase
,
Etienne Bustarret
,
Claude Chapelier
,
Thierry Klein
,
C. Marcenat
Article dans une revue
hal-00761020
v1
|
|
Multiscale simulation of carbon nanotube devices
Christophe Adessi
,
R. Avriller
,
A. Bournel
,
Xavier Blase
,
H. Cazin d'Honincthun
et al.
Article dans une revue
istex
hal-00400169
v1
|
|
Chemically-induced Mobility Gaps in Graphene Nanoribbons
Blanca Biel
,
François Triozon
,
Xavier Blase
,
Stephan Roche
Article dans une revue
hal-00992722
v1
|
|
Doping-induced anisotropic lattice strain in homoepitaxial heavily boron-doped diamond
T. Wojewoda
,
Philipp Achatz
,
Luc Ortega
,
Franck Omnès
,
C. Marcenat
et al.
Article dans une revue
hal-00761467
v1
|
|
Electronic and transport properties of nanotubes
Jean-Christophe Charlier
,
Xavier Blase
,
Stephan Roche
Article dans une revue
hal-03070873
v1
|
|
Low-dimensional quantum transport properties of chemically-disordered carbon nanotubes: From weak to strong localization regimes
Rémi Avriller
,
Stephan Roche
,
François Triozon
,
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Article dans une revue
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Role of the Dopant in the Superconductivity of Diamond
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Christophe Adessi
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Article dans une revue
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Guest displacement in silicon clathrates
Florent Tournus
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Bruno Masenelli
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Patrice Mélinon
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Damien Connétable
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et al.
Article dans une revue
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Exceptional Ideal Strength of Carbon Clathrates
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Philippe Gillet
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A. San Miguel
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P. Mélinon
Article dans une revue
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A new class of low compressibility materials : clathrates of silicon and related materials
Alfonso San Miguel
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Patrice Mélinon
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Xavier Blase
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Florent Tournus
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Damien Connetable
et al.
Article dans une revue
hal-00715986
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