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Xavier Blase

Directeur de Recherche, CNRS
94
Documents
Affiliations actuelles
  • 1043183

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 "in silico" 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 "physical observables" that can be calculated. Current applications focus mainly on methodology for the study of organic and hybrid photovoltaic systems for "green" energy generation (FIESTA initiative). Silver medal CNRS 2008; Bull-Fourier prize 2014.

Publications

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Disentangling the multiorbital contributions of excitons by photoemission exciton tomography

Wiebke Bennecke , Andreas Windischbacher , David Schmitt , Jan Philipp Bange , Ralf Hemm
Nature Communications, 2024, 15, pp.1804. ⟨10.1038/s41467-024-45973-x⟩
Article dans une revue hal-04483439v1
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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
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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
Journal of Chemical Physics, 2023, 159 (16), pp.164107. ⟨10.1063/5.0168755⟩
Article dans une revue hal-04256157v1
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Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations

José D J Villalobos-Castro , Iryna Knysh , Denis Jacquemin , Ivan Duchemin , Xavier Blase
Journal of Chemical Physics, 2023, 159 (2), pp.024116. ⟨10.1063/5.0156687⟩
Article dans une revue hal-04159821v1
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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
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Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better

Massimiliano Comin , Vincent Lemaur , Andrea Giunchi , David Beljonne , Xavier Blase
Journal of Materials Chemistry C, 2022, 10, pp.13815-13825. ⟨10.1039/D2TC01115H⟩
Article dans une revue hal-03749933v1
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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
Journal of Chemical Physics, 2022, 157 (19), pp.194102. ⟨10.1063/5.0121121⟩
Article dans une revue hal-03854780v1
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

Pierre-Francois Loos , Xavier Blase
Journal of Chemical Physics, 2020, 153 (11), pp.114120. ⟨10.1063/5.0023168⟩
Article dans une revue hal-02907956v2
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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
Nature Communications, 2020, 11, pp.4617. ⟨10.1038/s41467-020-18439-z⟩
Article dans une revue hal-03011267v1
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Host dependence of the electron affinity of molecular dopants

Jing Li , Ivan Duchemin , Otello Maria Roscioni , Pascal Friederich , Marie Anderson
Materials Horizons, 2019, 6 (1), pp.107-114. ⟨10.1039/c8mh00921j⟩
Article dans une revue hal-01908090v1
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Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA

Ivan Duchemin , Xavier Blase
Journal of Chemical Physics, 2019, 150 (17), pp.174120. ⟨10.1063/1.5090605⟩
Article dans une revue hal-02138946v1
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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
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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

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

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
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Correlated electron-hole mechanism for molecular doping in organic semiconductors

Jing Li , Gabriele d'Avino , Anton Pershin , Denis Jacquemin , Ivan Duchemin
Physical Review Materials, 2017, 1 (2), pp.025602. ⟨10.1103/PhysRevMaterials.1.025602⟩
Article dans une revue hal-01625561v1
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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

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

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
Journal of Physical Chemistry A, 2017, 121 (32), pp.6122-6134. ⟨10.1021/acs.jpca.7b05222⟩
Article dans une revue hal-02000691v1

Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

Nicolas Dardenne , Roberto Cardia , Jing Li , Giuliano Malloci , Giancarlo Cappellini
Journal of Physical Chemistry C, 2017, 121 (44), pp.24480 - 24488. ⟨10.1021/acs.jpcc.7b08601⟩
Article dans une revue hal-01633541v1
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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
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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

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
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Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT

Cloé Azarias , Ivan Duchemin , Xavier Blase , Denis Jacquemin
Journal of Chemical Physics, 2017, 146 (3), pp.034301. ⟨10.1063/1.4974097⟩
Article dans une revue hal-01633511v1

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

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

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

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

R. Cardia , G. Malloci , G. Rignanese , Xavier Blase , E. Molteni
Physical Review B, 2016, 93 (23), pp.235132. ⟨10.1103/PhysRevB.93.235132⟩
Article dans une revue hal-01633569v1
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Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Ivan Duchemin , Denis Jacquemin , Xavier Blase
Journal of Chemical Physics, 2016, 144 (16), pp.164106. ⟨10.1063/1.4946778⟩
Article dans une revue hal-01633579v1

GW and Bethe-Salpeter study of small water clusters

Paul Boulanger , Fabien Bruneval , Marivi Fernandez-Serra , Ivan Duchemin , Xavier Blase
Journal of Chemical Physics, 2016, 144 (3), pp.034109. ⟨10.1063/1.4940139⟩
Article dans une revue hal-01633590v1

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
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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
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Exploring approximations to the GW self-energy ionic gradients

Carina Faber , Paul Boulanger , Claudio Attaccalite , E. Cannuccia , I. Duchemin
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

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
Advanced Functional Materials, 2015, 25 (13), pp.1972-1984. ⟨10.1002/adfm.201402682⟩
Article dans une revue hal-01616549v1
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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

Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?

Tobias Hahn , Johannes Geiger , Xavier Blase , Ivan Duchemin , Dorota Niedzialek
Advanced Functional Materials, 2015, 25 (8), pp.1287-1295. ⟨10.1002/adfm.201403784⟩
Article dans une revue hal-01611030v1

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

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
Journal of Chemical Theory and Computation, 2014, 10 (10), pp.4548-4556. ⟨10.1021/ct500552e⟩
Article dans une revue hal-01088589v1

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
Journal of Chemical Theory and Computation, 2014, 10 (9), pp.3934-3943. ⟨10.1021/ct5003658⟩
Article dans une revue hal-01369065v1

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

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

Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube

Alessandro Siria , Philippe Poncharal , A.-L. Biance , Rémy Fulcrand , Xavier Blase
Nature, 2013, 494, pp.455-458. ⟨10.1038/nature11876⟩
Article dans une revue hal-00959984v1
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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

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
Journal of Chemical Physics, 2013, 139, pp.194308. ⟨10.1063/1.4830236⟩
Article dans une revue hal-00913648v1
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Thickness dependence of the superconducting critical temperature in heavily doped Si:B epilayers

Audrey Grockowiak , Thierry Klein , Hervé Cercellier , Florence Lévy-Bertrand , Xavier Blase
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
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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
Journal of Materials Science, 2012, 47 (21), pp.7472. ⟨10.1007/s10853-012-6401-7⟩
Article dans une revue hal-00730389v1

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

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

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
Physical Review Letters, 2012, pp.256401. ⟨10.1103/PhysRevLett.108.256401⟩
Article dans une revue hal-00757763v1

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 hal-00992828v1

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

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
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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

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

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

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
physica status solidi (c), 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 hal-01560963v1
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Electronic properties of epitaxial graphene

Claire Berger , Jean-Yves Veuillen , Laurence Magaud , Pierre Mallet , Valerio Olevano
International Journal of Nanotechnology, 2010, 7 (4-8), pp.383-402. ⟨10.1504/IJNT.2010.031726⟩
Article dans une revue hal-01002862v1

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

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
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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
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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

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

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

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

Multiscale simulation of carbon nanotube devices

Christophe Adessi , R. Avriller , A. Bournel , Xavier Blase , H. Cazin d'Honincthun
Comptes Rendus. Physique, 2009, 10 (4), pp.305-319. ⟨10.1016/j.crhy.2009.05.004⟩
Article dans une revue hal-00400169v1
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Doping-induced anisotropic lattice strain in homoepitaxial heavily boron-doped diamond

T. Wojewoda , Philipp Achatz , Luc Ortega , Franck Omnès , C. Marcenat
Diamond and Related Materials, 2008, 17, pp.1302. ⟨10.1016/j.diamond.2008.01.040⟩
Article dans une revue hal-00761467v1
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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
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Guest displacement in silicon clathrates

Florent Tournus , Bruno Masenelli , Patrice Mélinon , Damien Connétable , Xavier Blase
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

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
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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
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A new class of low compressibility materials : clathrates of silicon and related materials

Alfonso San Miguel , Patrice Mélinon , Xavier Blase , Florent Tournus , Damien Connetable
High Pressure Research, 2002, 22 (3-4), pp.539-544. ⟨10.1080/08957950212454⟩
Article dans une revue hal-00715986v1
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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 Boeglin
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