Xavier Blase Directeur de Recherche, CNRS

Présentation

I am a condensed matter physicist with a theoretical background aiming at understanding the properties of various systems, from nanotubes to graphene, superconducting diamond or silicon to DNA nucleobasis, using the methodology of ab initio quantum simulations, namely &quot;in silico&quot; study of real materials based on the basic principles of quantum mechanics. Much emphasis is given to contributing to the development of novel approaches, in particular in the so-called field of many-body perturbation theory, to progress in the computer-aided description of materials, in terms of accuracy, complexity of the systems and of the &quot;physical observables&quot; that can be calculated. Current applications focus mainly on methodology for the study of organic and hybrid photovoltaic systems for &quot;green&quot; energy generation (FIESTA initiative). Silver medal CNRS 2008; Bull-Fourier prize 2014.

Publications

Article dans une revue (98)

Optical spectra of small silver clusters with the Bethe–Salpeter formalism: A reassessment Xavier Blase,Ivan Duchemin The Journal of Chemical Physics, 2025, 163 (17), pp.174118. ⟨10.1063/5.0300989⟩ Article dans une revue hal-05351159v1
Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent GW calculations. Ivan Duchemin,Xavier Blase The Journal of Chemical Physics, 2025, 162 (5), pp.054121. ⟨10.1063/5.0250929⟩ Article dans une revue hal-04951289v1
Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation Antoine Marie,Pina Romaniello,Xavier Blase,Pierre-François Loos The Journal of Chemical Physics, 2025, 162 (13), pp.134105. ⟨10.1063/5.0250155⟩ Article dans une revue hal-04794754v1
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 The Journal of Chemical Physics, 2024, 160 (14), pp.144115. ⟨10.1063/5.0203818⟩ Article dans une revue hal-04542533v1
Polarizable Continuum Models and Green’s Function GW Formalism: On the Dynamics of the Solvent Electrons Ivan Duchemin,David Amblard,Xavier Blase Journal of Chemical Theory and Computation, 2024, 20 (20), pp.9072-9083. ⟨10.1021/acs.jctc.4c00745⟩ Article dans une revue hal-04752298v1
Disentangling the multiorbital contributions of excitons by photoemission exciton tomography Wiebke Bennecke,Andreas Windischbacher,David Schmitt,Jan Philipp Bange,Ralf Hemmet al. Nature Communications, 2024, 15, pp.1804. ⟨10.1038/s41467-024-45973-x⟩ Article dans une revue hal-04483439v1
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 Journal of Chemical Theory and Computation, 2024, 20 (19), pp.8675-8688. ⟨10.1021/acs.jctc.4c00756⟩ Article dans une revue hal-04909201v1
Preempted phonon-mediated superconductivity in the infinite-layer nickelates Quintin Meier,J. de Vaulx,F. Bernardini,A. Botana,Xavier Blaseet al. Physical Review B, 2024, 109 (18), pp.184505. ⟨10.1103/PhysRevB.109.184505⟩ Article dans une revue hal-04297759v1
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 Blaseet al. Journal of Chemical Theory and Computation, 2024, 20 (18), pp.8152-8174. ⟨10.1021/acs.jctc.4c00906⟩ Article dans une revue hal-04708776v1
Static versus dynamically polarizable environments within the many-body GW formalism David Amblard,Xavier Blase,Ivan Duchemin The Journal of Chemical Physics, 2024, 160 (15), pp.154104. ⟨10.1063/5.0203637⟩ Article dans une revue hal-04548581v1
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 The Journal of Chemical Physics, 2023, 159 (16), pp.164107. ⟨10.1063/5.0168755⟩ Article dans une revue hal-04256157v1
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 Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3727-3734. ⟨10.1021/acs.jpclett.3c00699⟩ Article dans une revue hal-04137107v1
Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations José D J Villalobos-Castro,Iryna Knysh,Denis Jacquemin,Ivan Duchemin,Xavier Blase The Journal of Chemical Physics, 2023, 159 (2), pp.024116. ⟨10.1063/5.0156687⟩ Article dans une revue hal-04159821v1
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 Physical Chemistry Chemical Physics, 2023, 25 (12), pp.8376-8385. ⟨10.1039/D3CP00474K⟩ Article dans une revue hal-04087277v1
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 Physical Chemistry Chemical Physics, 2023, 25 (43), pp.29993-30004. ⟨10.1039/D3CP04467J⟩ Article dans une revue hal-04795908v1
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 The Journal of Chemical Physics, 2022, 157 (19), pp.194102. ⟨10.1063/5.0121121⟩ Article dans une revue hal-03854780v1
Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better Massimiliano Comin,Vincent Lemaur,Andrea Giunchi,David Beljonne,Xavier Blaseet al. Journal of Materials Chemistry C, 2022, 10, pp.13815-13825. ⟨10.1039/D2TC01115H⟩ Article dans une revue hal-03749933v1
Doping‐Induced Dielectric Catastrophe Prompts Free‐Carrier Release in Organic Semiconductors Massimiliano Comin,Simone Fratini,Xavier Blase,Gabriele d'Avino Advanced Materials, 2022, 34 (2), pp.2105376. ⟨10.1002/adma.202105376⟩ Article dans une revue hal-03411943v1
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 Physical Review Materials, 2022, 6 (6), pp.064008. ⟨10.1103/PhysRevMaterials.6.064008⟩ Article dans une revue hal-03703875v1
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach Ivan Duchemin,Xavier Blase Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2383-2393. ⟨10.1021/acs.jctc.1c00101⟩ Article dans une revue hal-03211752v1
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 Physical Review Materials, 2021, 5 (9), pp.095201. ⟨10.1103/PhysRevMaterials.5.095201⟩ Article dans une revue hal-03360845v1
Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study Aseem Rajan Kshirsagar,Xavier Blase,Claudio Attaccalite,Roberta Poloni Journal of Physical Chemistry Letters, 2021, 12 (16), pp.4045-4051. ⟨10.1021/acs.jpclett.1c00543⟩ Article dans une revue hal-03359643v1
Reference Energies for Intramolecular Charge-Transfer Excitations Pierre-Francois Loos,Massimiliano Comin,Xavier Blase,Denis Jacquemin Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3666-3686. ⟨10.1021/acs.jctc.1c00226⟩ Article dans une revue hal-03160172v2
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 Journal of Physical Chemistry C, 2021, 125 (13), pp.7401-7412. ⟨10.1021/acs.jpcc.1c00367⟩ Article dans une revue hal-03359630v1
Optical properties of graphene quantum dots: the role of chiral symmetry Denis M. Basko,Ivan Duchemin,Xavier Blase 2D Materials, 2020, 7 (2), pp.025041. ⟨10.1088/2053-1583/ab7688⟩ Article dans une revue hal-02518167v1
Infinite-layer fluoro-nickelates as d9 model materials Fabio Bernardini,Valerio Olevano,Xavier Blase,Andrés Cano Journal of Physics: Materials, 2020, 3 (3), pp.035003. ⟨10.1088/2515-7639/ab885d⟩ Article dans une revue hal-03357480v1
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 Journal of Chemical Theory and Computation, 2020, 16 (4), pp.2021-2027. ⟨10.1021/acs.jctc.9b01257⟩ Article dans une revue hal-02503936v1
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies Pierre-François Loos,Anthony Scemama,Ivan Duchemin,Denis Jacquemin,Xavier Blase Journal of Physical Chemistry Letters, 2020, 11 (9), pp.3536-3545. ⟨10.1021/acs.jpclett.0c00460⟩ Article dans une revue hal-02475410v1
Ab initio many-body GW correlations in the electronic structure of LaNiO2 Valerio Olevano,Fabio Bernardini,Xavier Blase,Andres Cano Physical Review B, 2020, 101 (16), pp.161102. ⟨10.1103/PhysRevB.101.161102⟩ Article dans une revue hal-02534224v2
Robust Analytic-Continuation Approach to Many-Body GW Calculations Ivan Duchemin,Xavier Blase Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩ Article dans une revue hal-02766493v1
Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation Pierre-Francois Loos,Xavier Blase The Journal of Chemical Physics, 2020, 153 (11), pp.114120. ⟨10.1063/5.0023168⟩ Article dans une revue hal-02907956v2
Orientation dependent molecular electrostatics drives efficient charge generation in homojunction organic solar cells Yifan Dong,Vasileios C Nikolis,Felix Talnack,Yi-Chun Chin,Johannes Benduhnet al. Nature Communications, 2020, 11, pp.4617. ⟨10.1038/s41467-020-18439-z⟩ Article dans une revue hal-03011267v1
The Bethe-Salpeter Equation Formalism: From Physics to Chemistry Xavier Blase,Ivan Duchemin,Denis Jacquemin,Pierre-Francois Loos Journal of Physical Chemistry Letters, 2020, 11 (17), pp.7371-7382. ⟨10.1021/acs.jpclett.0c01875⟩ Article dans une revue hal-02873004v1
Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation Jing Li,Ivan Duchemin,Xavier Blase,Valerio Olevano SciPost Physics, 2020, 8, pp.020. ⟨10.21468/scipostphys.8.2.020⟩ Article dans une revue hal-04155679v1
Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA Ivan Duchemin,Xavier Blase The Journal of Chemical Physics, 2019, 150 (17), pp.174120. ⟨10.1063/1.5090605⟩ Article dans une revue hal-02138946v1
Host dependence of the electron affinity of molecular dopants Jing Li,Ivan Duchemin,Otello Maria Roscioni,Pascal Friederich,Marie Andersonet al. Materials Horizons, 2019, 6 (1), pp.107-114. ⟨10.1039/c8mh00921j⟩ Article dans une revue hal-01908090v1
The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features Ivan Duchemin,Ciro A Guido,Denis Jacquemin,Xavier Blase Chemical Science, 2018, 9 (19), pp.4430 - 4443. ⟨10.1039/c8sc00529j⟩ Article dans une revue hal-01908091v1
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 Physical Review B, 2018, 97 (3), pp.035108. ⟨10.1103/PhysRevB.97.035108⟩ Article dans une revue hal-01715820v1
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges Xavier Blase,Ivan Duchemin,Denis Jacquemin Chemical Society Reviews, 2018, 47 (3), pp.1022 - 1043. ⟨10.1039/C7CS00049A⟩ Article dans une revue hal-01715822v1
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 The European Physical Journal B: Condensed Matter and Complex Systems, 2018, 91 (10), pp.215. ⟨10.1140/epjb/e2018-90206-6⟩ Article dans une revue hal-02000499v1
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 Ducheminet al. Journal of Physical Chemistry A, 2017, 121 (32), pp.6122-6134. ⟨10.1021/acs.jpca.7b05222⟩ Article dans une revue hal-02000691v1
Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals Ivan Duchemin,Jing Li,Xavier Blase Journal of Chemical Theory and Computation, 2017, 13 (3), pp.1199 - 1208. ⟨10.1021/acs.jctc.6b01215⟩ Article dans une revue hal-01633509v1
Modeling the Photochrome–TiO 2 Interface with Bethe–Salpeter and Time-Dependent Density Functional Theory Methods Daniel Escudero,Ivan Duchemin,Xavier Blase,Denis Jacquemin Journal of Physical Chemistry Letters, 2017, 8 (5), pp.936 - 940. ⟨10.1021/acs.jpclett.7b00015⟩ Article dans une revue hal-01625569v1
Correlated electron-hole mechanism for molecular doping in organic semiconductors Jing Li,Gabriele d'Avino,Anton Pershin,Denis Jacquemin,Ivan Ducheminet al. Physical Review Materials, 2017, 1 (2), pp.025602. ⟨10.1103/PhysRevMaterials.1.025602⟩ Article dans une revue hal-01625561v1
Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT Cloé Azarias,Ivan Duchemin,Xavier Blase,Denis Jacquemin The Journal of Chemical Physics, 2017, 146 (3), pp.034301. ⟨10.1063/1.4974097⟩ Article dans une revue hal-01633511v1
Benchmark of Bethe-Salpeter for Triplet Excited-States Denis Jacquemin,Ivan Duchemin,Aymeric Blondel,Xavier Blase Journal of Chemical Theory and Computation, 2017, 13 (2), pp.767 - 783. ⟨10.1021/acs.jctc.6b01169⟩ Article dans une revue hal-01625571v1
Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD ? Denis Jacquemin,Ivan Duchemin,Xavier Blase Journal of Physical Chemistry Letters, 2017, 8 (7), pp.1524. ⟨10.1021/acs.jpclett.7b00381⟩ Article dans une revue hal-01550200v1
Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study Nicolas Dardenne,Roberto Cardia,Jing Li,Giuliano Malloci,Giancarlo Cappelliniet al. Journal of Physical Chemistry C, 2017, 121 (44), pp.24480 - 24488. ⟨10.1021/acs.jpcc.7b08601⟩ Article dans une revue hal-01633541v1
Helium atom excitations by the GW and Bethe-Salpeter many-body formalism Jing Li,Markus Holzmann,Ivan Duchemin,Xavier Blase,Valerio Olevano Physical Review Letters, 2017, 118 (16), pp.163001. ⟨10.1103/PhysRevLett.118.163001⟩ Article dans une revue hal-01558377v1
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 Journal of Physical Chemistry Letters, 2016, 7 (14), pp.2814 - 2820. ⟨10.1021/acs.jpclett.6b01302⟩ Article dans une revue hal-01633561v1
Assessment of the convergence of partially self-consistent BSE/GW calculations Denis Jacquemin,Ivan Duchemin,Xavier Blase Molecular Physics, 2016, 114 (7-8), pp.957-967. ⟨10.1080/00268976.2015.1119901⟩ Article dans une revue cea-01849852v1
Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths Denis Jacquemin,Ivan Duchemin,Aymeric Blondel,Xavier Blase Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3969 - 3981. ⟨10.1021/acs.jctc.6b00419⟩ Article dans une revue hal-01633513v1
GW and Bethe-Salpeter study of small water clusters Paul Boulanger,Fabien Bruneval,Marivi Fernandez-Serra,Ivan Duchemin,Xavier Blase The Journal of Chemical Physics, 2016, 144 (3), pp.034109. ⟨10.1063/1.4940139⟩ Article dans une revue hal-01633590v1
Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach Ivan Duchemin,Denis Jacquemin,Xavier Blase The Journal of Chemical Physics, 2016, 144 (16), pp.164106. ⟨10.1063/1.4946778⟩ Article dans une revue hal-01633579v1
Electronic and optical properties of hexathiapentacene in the gas and crystal phases R. Cardia,G. Malloci,G. Rignanese,Xavier Blase,E. Molteniet al. Physical Review B, 2016, 93 (23), pp.235132. ⟨10.1103/PhysRevB.93.235132⟩ Article dans une revue hal-01633569v1
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 Journal of Chemical Theory and Computation, 2015, 11 (11), pp.5340-5359. ⟨10.1021/acs.jctc.5b00619⟩ Article dans une revue hal-01611292v1
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 Journal of Physical Chemistry C, 2015, 119 (41), pp.23373 - 23378. ⟨10.1021/acs.jpcc.5b07886⟩ Article dans une revue hal-01874536v1
Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell? Tobias Hahn,Johannes Geiger,Xavier Blase,Ivan Duchemin,Dorota Niedzialeket al. Advanced Functional Materials, 2015, 25 (8), pp.1287-1295. ⟨10.1002/adfm.201403784⟩ Article dans une revue istex hal-01611030v1
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 Raoet al. Advanced Functional Materials, 2015, 25 (13), pp.1972-1984. ⟨10.1002/adfm.201402682⟩ Article dans une revue istex hal-01616549v1
Exploring approximations to the GW self-energy ionic gradients Carina Faber,Paul Boulanger,Claudio Attaccalite,E. Cannuccia,I. Ducheminet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (15), pp.155109. ⟨10.1103/PhysRevB.91.155109⟩ Article dans une revue hal-01110455v1
Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set Denis Jacquemin,Ivan Duchemin,Xavier Blase Journal of Chemical Theory and Computation, 2015, 11 (7), pp.3290-3304. ⟨10.1021/acs.jctc.5b00304⟩ Article dans une revue hal-01611291v1
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 Blaseet al. Journal of Chemical Theory and Computation, 2014, 10 (10), pp.4548-4556. ⟨10.1021/ct500552e⟩ Article dans une revue hal-01088589v1
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach Paul Boulanger,Denis Jacquemin,Ivan Duchemin,Xavier Blase Journal of Chemical Theory and Computation, 2014, 10 (3), pp.1212-1218. ⟨10.1021/ct401101u⟩ Article dans une revue hal-00959976v1
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-00978401v1
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules Sabine Körbel,Paul Boulanger,Ivan Duchemin,Xavier Blase,Miguel A. L. Marqueset al. Journal of Chemical Theory and Computation, 2014, 10 (9), pp.3934-3943. ⟨10.1021/ct5003658⟩ Article dans une revue hal-01369065v1
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 The Journal of Chemical Physics, 2013, 139, pp.194308. ⟨10.1063/1.4830236⟩ Article dans une revue hal-00913648v1
Thickness dependence of the superconducting critical temperature in heavily doped Si:B epilayers Audrey Grockowiak,Thierry Klein,Hervé Cercellier,Florence Lévy-Bertrand,Xavier Blaseet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88, pp.064508. ⟨10.1103/PhysRevB.88.064508⟩ Article dans une revue hal-00957153v1
Les semi-conducteurs supraconducteurs du groupe IV Thierry Klein,Xavier Blase,Christophe Marcenat,Claude Chapelier,Etienne Bustarret Reflets de la Physique, 2013, 33, pp.4-8. ⟨10.1051/refdp/201333004⟩ Article dans une revue hal-03070859v1
Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube Alessandro Siria,Philippe Poncharal,A.-L. Biance,Rémy Fulcrand,Xavier Blaseet al. Nature, 2013, 494, pp.455-458. ⟨10.1038/nature11876⟩ Article dans une revue hal-00959984v1
Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study Ivan Duchemin,Xavier Blase Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 87 (24), pp.245412. ⟨10.1103/PhysRevB.87.245412⟩ Article dans une revue hal-00835053v1
Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory Carina Faber,Ivan Duchemin,Thierry Deutsch,Claudio Attaccalite,Valerio Olevanoet al. Journal of Materials Science, 2012, 47 (21), pp.7472. ⟨10.1007/s10853-012-6401-7⟩ Article dans une revue hal-00730389v1
Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory S. Ciuchi,R. C. Hatch,H. Höchst,Carina Faber,Xavier Blaseet al. Physical Review Letters, 2012, pp.256401. ⟨10.1103/PhysRevLett.108.256401⟩ Article dans une revue hal-00757763v1
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study Xavier Blase,Ivan Duchemin Physical Review Letters, 2012, 109, pp.167801. ⟨10.1103/PhysRevLett.109.167801⟩ Article dans une revue hal-00835050v1
Electron-phonon coupling in the C60 fullerene within the many-body GW approach Xavier Blase,Carina Faber,Jonathan Laflamme Janssen,Michel Côté,Erich Runge Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 84, pp.115104. ⟨10.1103/PhysRevB.84.155104⟩ Article dans une revue hal-00935114v1
Many-body Green's function study of coumarins for dye-sensitized solar cells Carina Faber,Ivan Duchemin,Thierry Deutsch,Xavier Blase Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86, pp.155315. ⟨10.1103/PhysRevB.86.155315⟩ Article dans une revue hal-00835051v1
Superconductivity in doped clathrates, diamond and silicon Xavier Blase Comptes Rendus. Physique, 2011, 12 (5-6), pp.584-590. ⟨10.1016/j.crhy.2011.03.002⟩ Article dans une revue istex hal-00992828v1
First-principles GW calculations for DNA and RNA nucleobases Carina Faber,Claudio Attaccalite,Valerio Olevano,Erich Runge,Xavier Blase Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83 (11), pp.115123. ⟨10.1103/PhysRevB.83.115123⟩ Article dans une revue hal-00626223v1
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach Xavier Blase,Claudio Attaccalite Applied Physics Letters, 2011, 99 (17), pp.171909. ⟨10.1063/1.3655352⟩ Article dans une revue hal-00626221v1
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications Xavier Blase,Claudio Attaccalite,Valerio Olevano Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83, pp.115103. ⟨10.1103/PhysRevB.83.115103⟩ Article dans une revue hal-00626224v1
Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes Alejandro Lopez-Bezanilla,Xavier Blase,Stephan Roche Nano Research, 2010, 3, pp.288-295. ⟨10.1007/s12274-010-1032-2⟩ Article dans une revue hal-00992791v1
Radial breathing mode in silicon nanowires: An ab initio study Xavier Blase,M.V. Fernandez-Serra,E. Bourgeois Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81, pp.193410. ⟨10.1103/PhysRevB.81.193410⟩ Article dans une revue hal-00935127v1
Boron-nitride and boron-carbonitride nanotubes: synthesis, characterization and theory R. Arenal de La Concha,Xavier Blase,Annick Loiseau Advances in Physics, 2010, 59 (2), pp.101-179. ⟨10.1080/00018730903562033⟩ Article dans une revue hal-00992772v1
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-Bezanillaet 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-01560963v1
Electronic properties of epitaxial graphene Claire Berger,Jean-Yves Veuillen,Laurence Magaud,Pierre Mallet,Valerio Olevanoet al. International Journal of Nanotechnology, 2010, 7 (4-8), pp.383-402. ⟨10.1504/IJNT.2010.031726⟩ Article dans une revue hal-01002862v1
Superconducting group-IV semiconductors Xavier Blase,Etienne Bustarret,Claude Chapelier,Thierry Klein,C. Marcenat Nature Materials, 2009, 8, pp.375-382. ⟨10.1038/NMAT2425⟩ Article dans une revue hal-00761020v1
Resonant spin-filtering in cobalt decorated nanotubes Xavier Blase,E. Margine Applied Physics Letters, 2009, 94 (17), pp.173103. ⟨10.1063/1.3120553⟩ Article dans une revue hal-03070866v1
Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons Blanca Biel,Xavier Blase,François Triozon,Stephan Roche Physical Review Letters, 2009, 102 (9), pp.096803. ⟨10.1103/PhysRevLett.102.096803⟩ Article dans une revue hal-00992765v1
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 Nano Letters, 2009, 9 (3), pp.940-944. ⟨10.1021/nl802798q⟩ Article dans une revue hal-00992756v1
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 Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79 (24), pp.245201. ⟨10.1103/PhysRevB.79.245201⟩ Article dans une revue hal-00992736v1
Multiscale simulation of carbon nanotube devices Christophe Adessi,R. Avriller,A. Bournel,Xavier Blase,H. Cazin d'Honincthunet al. Comptes Rendus. Physique, 2009, 10 (4), pp.305-319. ⟨10.1016/j.crhy.2009.05.004⟩ Article dans une revue istex hal-00400169v1
Chemically-induced Mobility Gaps in Graphene Nanoribbons Blanca Biel,François Triozon,Xavier Blase,Stephan Roche Nano Letters, 2009, 9 (7), pp.2725-2729. ⟨10.1021/nl901226s⟩ Article dans une revue hal-00992722v1
Doping-induced anisotropic lattice strain in homoepitaxial heavily boron-doped diamond T. Wojewoda,Philipp Achatz,Luc Ortega,Franck Omnès,C. Marcenatet al. Diamond and Related Materials, 2008, 17, pp.1302. ⟨10.1016/j.diamond.2008.01.040⟩ Article dans une revue hal-00761467v1
Electronic and transport properties of nanotubes Jean-Christophe Charlier,Xavier Blase,Stephan Roche Reviews of Modern Physics, 2007, 79 (2), pp.677-732. ⟨10.1103/RevModPhys.79.677⟩ Article dans une revue hal-03070873v1
Low-dimensional quantum transport properties of chemically-disordered carbon nanotubes: From weak to strong localization regimes Rémi Avriller,Stephan Roche,François Triozon,Xavier Blase,Sylvain Latil Modern Physics Letters B, 2007, 21 (29), pp.1955-1982. ⟨10.1142/s0217984907014322⟩ Article dans une revue hal-01560967v1
Guest displacement in silicon clathrates Florent Tournus,Bruno Masenelli,Patrice Mélinon,Damien Connétable,Xavier Blaseet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2004, 69 (3), 035208 (6 p.). ⟨10.1103/PhysRevB.69.035208⟩ Article dans une revue hal-00140539v1
Exceptional Ideal Strength of Carbon Clathrates Xavier Blase,Philippe Gillet,A. San Miguel,P. Mélinon Physical Review Letters, 2004, 92, pp.215505. ⟨10.1103/PhysRevLett.92.215505⟩ Article dans une revue hal-00097739v1
Role of the Dopant in the Superconductivity of Diamond Xavier Blase,Christophe Adessi,D. Connétable Physical Review Letters, 2004, 93, pp.237004. ⟨10.1103/PhysRevLett.93.237004⟩ Article dans une revue hal-00097731v1
A new class of low compressibility materials : clathrates of silicon and related materials Alfonso San Miguel,Patrice Mélinon,Xavier Blase,Florent Tournus,Damien Connetableet al. High Pressure Research, 2002, 22 (3-4), pp.539-544. ⟨10.1080/08957950212454⟩ Article dans une revue hal-00715986v1

Communication dans un congrès (3)

Z-vector approach to BSE analytic gradients José D J Villalobos-Castro,Iryna Knysh,Denis Jacquemin,Ivan Duchemin,Xavier Blase 27th ETSF Workshop on Electronic Excitations, Jun 2024, Marseille, France Communication dans un congrès hal-04770948v1
Engineering the electronic structure properties of metal-organic frameworks using ab initio methods: from photoresponsive to spin-crossover materials Roberta Poloni,Xavier Blase,Claudio Attaccalite GDR Rest General Meeting 2023, Jun 2023, Oleron, France Communication dans un congrès hal-04924282v1
Photoswitching metal-organic frameworks for efficient gas capture-and-release applications Roberta Poloni,Aseem Rajan Kshirsagar,Xavier Blase,Claudio Attaccalite Computing Pi-Conjugated Compounds, Feb 2022, Grenoble, France Communication dans un congrès hal-04924335v1

Chapitre d'ouvrage (3)

Introduction to Density Functional Theory Xavier Blase Pavarini, E.; Koch, E.; Zhang, S. Many-Body Methods for Real Materials, 9, Forschungszentrum Jülich GmbH Zentralbibliothek Verlag, 2019, Schriften des Forschungszentrums Jülich Modeling and Simulation, 978-3-95806-400-3 Chapitre d'ouvrage hal-03070870v1
Matière condensée : organisation et dynamique Claude Arnold,Marie-France Beaufort,Loïc Bertrand,Xavier Blase,Christine Boeglinet al. Rapport de conjoncture du comité national de la recherche scientifique : Édition 2014, CNRS Éditions, 2015, 978-2-271-08613-6 Chapitre d'ouvrage hal-01461528v1
Microscopic growth mechanisms Xavier Blase,Jean-Christophe Charlier A. Loiseau; P. Launois-Bernede; P. Petit; S. Roche; J.P. Salvetat. Understanding Carbon Nanotubes: From Basics to Applications, 677, Springer, 2006, Lecture notes in physics, 978-3-540-26922-9 Chapitre d'ouvrage hal-03070894v1

Pré-publication, Document de travail (2)

Room temperature Peierls distortion in small radius nanotubes D. Connétable,G.-M. Rignanese,J.-C. Charlier,Xavier Blase 2005 Pré-publication, Document de travail hal-00003793v1
The role of the dopant in the superconductivity of diamond Xavier Blase,Christophe Adessi,Damien Connetable 2004 Pré-publication, Document de travail hal-00002280v1