Publications

Over 165 publications in peer-reviewed journals including Science, Nature (2), Nature Materials, Review of Modern Physics, Chemical Society Reviews, Physical Review Letters (25), etc. gathering 17400+ citations (WOS).   Nine book chapters.   H-factor = 65 (source WOS).

Goto   1993   2000   2005   2010

Preprint

  • "Preempted phonon-mediated superconductivity in the infinite-layer nickelates", Q. N. Meier, J. B. de Vaulx, F. Bernardini, A. S. Botana, X. Blase, V. Olevano, A. Cano, Phys. Rev. B (accepted). Link to preprint

    2024

  • "Static versus dynamically polarizable environments within the many-body GW formalism", D. Amblard, X. Blase, I. Duchemin, J. Chem. Phys. 2024, 160 (15), pp.154104. Link to paper     Link to preprint

  • "Disentangling the multiorbital contributions of excitons by photoemission exciton tomography", Wiebke Bennecke et al., Nature Communications, 2024, 15 (1), pp.1804. Link to paper (Open access)

  • "Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels", I. Knysh, D. Raimbault, I. Duchemin, X. Blase, D. Jacquemin, J. Chem. Phys. 160, 144115 (2024) Link to paper     Link to preprint

    2023

  • "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, J. Chem. Phys. 159, 164107 (2023). Link to paper     Link to preprint

  • "Lagrangian Z-vector approach to Bethe-Salpeter analytic gradients: Assessing approximations", Jose D. J. Villalobos-Castro, Iryna Knysh, Denis Jacquemin, Ivan Duchemin, Xavier Blase, J. Chem. Phys. 159, 024116 (2023). Link to paper     Link to preprint

  • "Exploring Bethe-Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push-Pull Oligomers", Iryna Knysh, Jose D. J. Villalobos-Castro, Ivan Duchemin, Xavier Blase*, and Denis Jacquemin*, J. Phys. Chem. Lett. 14, 3727 (2023). Link to paper     Link to preprint

  • "Excited state potential energy surfaces of N-phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT", Iryna Knysh, Kerlvine Letellier, Ivan Duchemin, Xavier Blase, and Denis Jacquemin, Chem. Phys. Phys. Chem. 25, 8376 (2023) [PCCP 2023 Hot paper]. Link to paper     Link to preprint

    2022

  • "Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments GW approach", D. Amblard, G. D'Avino, I.Duchemin, and X. Blase, Phys. Rev. Materials 6, 064008 (2022). Link to paper     Link to preprint

  • "Modeling of excited state potential energy surfaces with the Bethe-Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist", Iryna Knysh, Ivan Duchemin, Xavier Blase, and Denis Jacquemin, J. Chem. Phys. 157, 194102 (2023). Link to paper

  • "Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better", M. Comin, V. Lemaur, A. Giunchi, D. Beljonne, X. Blase, and G. D'Avino, J. Mater. Chem. C (2022). Link to paper     Link to preprint

  • "Doping-Induced Dielectric Catastrophe Prompts Free-Carrier Release in Organic Semiconductors", M. Comin, S. Fratini, X. Blase, G. D'Avino. Advanced Materials (2022), 34 (2), pp.2105376. Link to paper     Link to preprint

    2021

  • "Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach", M. Winter, M.H.E. Bousquet, D. Jacquemin, I. Duchemin, X. Blase, Phys. Rev. Materials 5, 095201 (2021). Link to paper     Link to preprint

  • "Reference Energies for Intramolecular Charge-Transfer Excitations", Pierre-Francois Loos, Massimiliano Comin, Xavier Blase, Denis Jacquemin, J. Chem. Theory Comput. 2021, 17, 6, 3666-3686. Link to paper     Link to preprint

  • "Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study", Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, and Roberta Poloni, J. Phys. Chem. Lett. 2021, 12, 16, 4045-4051. Link to paper     Link to ChemRxiv preprint

  • "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", Ivan Duchemin and Xavier Blase, J. Chem. Theory Comput. 2021, 17, 4, 2383-2393. Link to paper     Link to arXiv preprint

  • "Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models", AR Kshirsagar, C Attaccalite, X Blase, J Li, R Poloni, J. Phys. Chem. C 2021, 125, 13, 7401-7412. Link to paper     Link to ChemRxiv preprint

    2020

  • "Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation", P.-F. Loos and X. Blase, J. Chem. Phys. 153, 114120 (2020). Link to paper     arXiv preprint

  • "Orientation Dependent Molecular Electrostatics Drives Efficient Charge Generation in Homojunction Organic Solar Cells", Y. Dong, V. Nikolis, F. Talnack, Y-C. Chin, J. Benduhn, G. Londi, J. Kublitski, X. Zheng, S. Mannsfeld, D. Spoltore, L. Muccioli, J. Li, X. Blase, D. Beljonne, J-S. Kim, A. Bakulin, G. D'Avino, J. Durrant, K. Vandewal, Nature Communications 11, 4617 (2020). Link to paper (Open)

  • "The Bethe-Salpeter Equation Formalism: From Physics to Chemistry (Invited Perspective)", X. Blase, I. Duchemin, D. Jacquemin, and P.-F. Loos, J. Phys. Chem. Lett. 11, 7371 (2020). Link to paper     Link to arXiv preprint

  • "Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies", Pierre-François Loos, Anthony Scemama, Ivan Duchemin, Denis Jacquemin, and Xavier Blase J. Phys. Chem. Lett. 11, 3536 (2020). Link to paper     Link to arXiv preprint

  • "Robust analytic continuation approach to many-body GW calculations", Ivan Duchemin, Xavier Blase, J. Chem. Theory Comput. 16, 1742 (2020). Link to paper     Link to arXiv preprint

  • "Optical properties of graphene quantum dots: the role of chiral symmetry", Denis Basko, Ivan Duchemin, Xavier Blase, 2D Materials, 7, 025041 (2020). Link to paper     Link to arXiv preprint

  • "Ab initio many-body GW correlations in the electronic structure of LaNiO2", Valerio Olevano, Fabio Bernardini, Xavier Blase, and Andres Cano, Phys. Rev. B 101, 161102(R) (2020). Link to paper     Link to arXiv

  • "Accurate prediction of the S1 excitation energy in solvated azobenzene derivatives via embedded orbital-tuned Bethe-Salpeter calculations", Kshirsagar, Aseem Rajan; D'Avino, Gabriele; Blase, Xavier; Li, Jing; Poloni, Roberta, J. Chem. Theory Comput. 16, 2021 (2020). Link to paper     Link to arXiv preprint

  • "Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation", by Jing Li, Ivan Duchemin, Xavier Blase, Valerio Olevano, SciPost Phys. 8, 020 (2020). Link to paper (Open Access)

    2019

  • "Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA", Ivan Duchemin, Xavier Blase, J. Chem. Phys. 150, 174120 (2019). Link to paper     Link to arXiv preprint

  • "Host dependence of the electron affinity of molecular dopants", Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-Köhn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, and Gabriele D'Avino, Materials Horizons 2019, 6, 107-114. Link to pdf (Open Access)

    2018

  • "Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods", Sabine Korbel, Paul Boulanger, Xavier Blase, Miguel A. L. Marques, Silvana Botti, Eur. Phys. J. B (2018) 91: 215. Link to manuscript

  • "The Bethe-Salpeter Formalism with Polarisable Continuum Embedding: Reconciling Linear-Response and State-Specific Features", Ivan Duchemin, Ciro Achille Guido, Denis Jacquemin and Xavier Blase, Chem. Sci., 9, 4430 (2018). DOI: 10.1039/C8SC00529J. Link to pdf (Open Access)

  • "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, Phys. Rev. B 97, 035108 (2018). Link to arXiv     Link to paper (Open Access)

  • "The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", Xavier Blase, Ivan Duchemin, Denis Jacquemin, Chem. Soc. Rev. 47, 1022 (2018) Link to paper

    2017

  • "Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study", Nicolas Dardenne , Roberto Cardia, Jing Li, Giuliano Malloci, Giancarlo Cappellini, Xavier Blase, Jean-Christophe Charlier, and Gian-Marco Rignanese, J. Phys. Chem. C, 2017, 121 (44), pp 24480-24488. Link to paper

  • "Correlated electron-hole mechanism for molecular doping in organic semiconductors", Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase, Phys. Rev. Materials 1, 025602 (2017). [Editor's choice] Link to paper (open access)

  • "Is the Bethe-Salpeter Formalism Accurate for Excitation Energies ? Comparisons with TD-DFT, CASPT2 and EOM-CCSD", Denis Jacquemin, Ivan Duchemin, Xavier Blase, J. Phys. Chem. Lett. 8, 1524 (2017). Link to paper

  • "Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism", Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano, Phys. Rev. Lett. 118, 163001 (2017). Link to paper   Link to arXiv

  • "Modelling the Photochrome-TiO2 Interface with Bethe-Salpeter and TD-DFT Methods", Daniel Escudero, Ivan Duchemin, Xavier Blase, Denis Jacquemin, J. Phys. Chem. Lett. 8, 936 (2017). Link to paper

  • "Benchmark of Bethe-Salpeter for Triplet Excited-States", Denis Jacquemin, Ivan Duchemin, Aymeric Blondel, and Xavier Blase, J. Chem. Theory Comput. 13 767 (2017). Link to paper

  • "Hybrid and constrained resolution-of-identity techniques for Coulomb integrals", Ivan Duchemin, Jing Li, and Xavier Blase, J. Chem. Theor. Comput. 13 1199 (2017). Link to paper

  • "Bethe-Salpeter Study of Cationic Dyes: Comparisons with ADC(2) and TD-DFT", Cloé Azarias, Ivan Duchemin, X. Blase, and Denis Jacquemin, J. Chem. Phys. 146, 034301 (2017). Link to paper

    2016

  • "Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths", Denis Jacquemin, Ivan Duchemin, Aymeric Blondel, and Xavier Blase, J. Chem. Theory Comput. 12, 3969-3981 (2016). Link to paper

  • "Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids", J. Li, G. D'Avino, I. Duchemin, D. Beljonne, and X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016). Link to paper

  • "Electronic and optical properties of hexathiapentacene in the gas and crystal phases", R. Cardia, G. Malloci, G.-M. Rignanese, X. Blase, E. Molteni, and G. Cappellini, Phys. Rev. B 93, 235132 (2016). Link to paper

  • "Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach", Ivan Duchemin, Denis Jacquemin and Xavier Blase, J. Chem. Phys. 144, 164106 (2016). Link to paper

  • "GW and Bethe-Salpeter study of small water clusters", X. Blase, P. Boulanger, F. Bruneval, M. Fernandez-Serra, and I. Duchemin, J. Chem. Phys. 144, 034109 (2016). Link to paper

    2015

  • "0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2 and BSE/GW formalisms for 80 Real-Life Compounds", Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier, J. Chem. Theory Comput., 2015, 11 (11), pp 5340-5359. Link to paper   Paper on JCTC cover

  • "Ab initio Calculations of Open Cell Voltage in Li-ion Organic Radical Batteries", Dardenne, Nicolas; Blase, Xavier; Hautier, Geoffroy; Charlier, Jean-Christophe; Rignanese, Gian-Marco, J. Phys. Chem. C J. Phys. Chem. C, 2015, 119 (41), pp 23373-23378. Link to paper

  • "Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set", D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 2015, 11, pp 3290-3304. Open access ACS Editor's choice. Link to paper

  • "Exploring approximations to the GW self-energy ionic gradients", C. Faber, P. Boulanger, C. Attaccalite, E. Cannuccia, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B 91, 155109 (2015). Link to paper

  • "Does excess energy assist photogeneration in an organic low band-gap solar cell?", Tobias Hahn, Johannes Geiger, Xavier Blase, Ivan Duchemin, Dorota Niedzialek, Steffen Tscheuschner, David Beljonne, Anna Köhler and Heinz Bässler, Adv. Funct. Mater. 25 (8), pp. 1287-1295 (2015). Online Abstract

  • "First principles calculations of charge transfer excitations in polymer-fullerene complexes: Influence of excess energy", D. Niedzialek, I. Duchemin, T. Branquinho de Queiroz, S. Osella, A. Rao, R. Friend, X. Blase, S. Kümmel, and D. Beljonne, Adv. Funct. Mater. 25 pp. 1287-1295 (2015). Online Abstract

    2014

  • "Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples", P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin, J. Chem. Theory Comput. 2014, 10 (10), pp 4548-4556. Link to paper

  • "Benchmark Many-Body GW and Bethe-Salpeter calculations for small transition-metal molecules", S. Korbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, and S. Botti, J. Chem. Theory Comput. 2014, 10 (9), pp 3934-3943. Link to paper

  • "Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach", P. Boulanger, D. Jacquemin, I. Duchemin, and X. Blase, J. Chem. Theory Comput. 2014, 10 (3), pp 1212-1218. Link to paper

  • " Review article: Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms", C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, and X. Blase, "Special issue: Density functional theory across chemistry, physics and biology", Phil. Trans. R. Soc. A. (2014) 372 . Link to Paper

    2013

  • "Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide", C. Faber, P. Boulanger, I. Duchemin, C. Attaccalite, and X. Blase, J. Chem. Phys. 139, 194308 (2013). Link to Paper

  • " Thickness dependence of the superconducting critical temperature in heavily doped Si:B epilayers", A. Grockowiak, T. Klein, H. Cercellier, F. Lévy-Bertrand, X. Blase, J. Kacmarcik, T. Kociniewski, F. Chiodi, D. Débarre, G. Prudon, C. Dubois, and C. Marcenat, Phys. Rev. B 88, 064508 (2013). Link to Paper

  • "Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study", I. Duchemin and X. Blase, Phys. Rev. B 87, 245412 (2013). Link to Paper

  • "Les semiconducteurs supraconducteurs du groupe IV" (review), T. Klein, X. Blase, C. Marcenat, C. Chapellier, and E. Bustarret, Reflets de la Physique, Société Française de Physique, numéro 33 (2013). Link to Paper

  • "Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube", A. Siria, P. Poncharal, A.-L. Biance, R. Fulcrand, X. Blase, S.T. Purcell and L. Bocquet, Nature 494, 455 (2013). Link to Paper

    2012

  • "Many-body Green's function study of coumarins for dye-sensitized solar cells", C. Faber, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B, 86, 155315 (2012). Link to APS

  • "Short-range to long-range charge-transfer excitations in the zincbacteriochlorin-bacteriochlorin complex: A Bethe-Salpeter study", I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. Lett. 109, 167801 (2012).
    Link to APS    arXiv:1204.2179

  • "Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory", S. Ciuchi, R.C. Hatch, H. Hochst, C. Faber, X. Blase, S. Fratini, Phys. Rev. Lett. 108, 256401 (2012).
    Link to APS

  • "Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory" (Invited review), C. Faber, I. Duchemin, T. Deutsch, C. Attaccalite, V. Olevano, X. Blase, J. Matter. Sci. 47, 7472 (2012).
    Springer link

    2011

  • "Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach", X. Blase, C. Attaccalite, Appl. Phys. Lett. 99, 171909 (2011). AIP link

  • "Electron-phonon coupling in the C60 fullerene within the many-body GW approach", Carina Faber, Jonathan Laflamme Janssen, Michel Cote, E. Runge, X. Blase, Phys. Rev. B 84, 155104 (2011). APS link

  • "Superconductivity in doped clathrates, diamond and silicon", Comptes rendus - Physique, French Academy of Science, special issue on "Superconductivity of strongly correlated systems", X. Blase, 12, 584 (2011). Elsevier link

  • "First-principles GW calculations for DNA and RNA nucleobases", Carina Faber, Claudio Attaccalite, V. Olevano, E. Runge, X. Blase, Phys. Rev. B 83, 115123 (2011). Link to APS

  • "First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications", Xavier Blase, Claudio Attaccalite, Valerio Olevano, Phys. Rev. B 83, 115103 (2011). Link to APS

    2010

  • "Conductance of functionalized nanotubes, graphene and nanowires: from ab initio to mesoscopic physics" (Invited review), X. Blase et al. physica status solidi (b) 247, 2962 (2010).

  • "Mobility gaps in disordered graphene-based materials: an ab initio-based tight-binding approach to mesoscopic transport", B. Biel et al., physica status solidi (c) 7, 2628 (2010).

  • "Structural, Mechanical, and Superconducting Properties of Clathrates", Chapter 6 in "Computer-Based Modeling of Novel Carbon Systems and Their Properties", Series: Carbon Materials: Chemistry and Physics, Vol. 3, Colombo, Luciano; Fasolino, Annalisa (Eds.), 1st Edition., (2010). Editor link

  • "Radial breathing mode in silicon nanowires: An ab initio study", by E. Bourgeois, M.-V. Fern\'andez-Serra, and X. Blase, Phys. Rev. B 81, 193410 (2010).

  • "Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes", Nano Research 3, 288 (2010).

  • "Boron-nitride and boron-carbonitride nanotubes: synthesis, characterization and theory", R. Arenal, X. Blase, A. Loiseau, Advances in Physics, 59, 101-179 (2010).

    2009

  • "Chemically-induced Mobility Gaps in Graphene Nanoribbons", B. Biel, F. Triozon, X. Blase, S. Roche, Nano Lett. 9, 2725-2729 (2009). ACS link

  • "Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys", Y. M. Niquet, D. Rideau, C. Tavernier, H. Jaouen, X. Blase, Phys. Rev. B 79, 245201 (2009). APS link

  • "Superconducting Group IV Semiconductors", X. Blase, E. Bustarret, C. Chapelier, T. Klein, C. Marcenat, Nature Materials 8, 375-382 (2009).

  • "Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale", A. Lopez-Bezanilla, F. Triozon, S. Latil, X. Blase, S. Roche, Nano Letters 9, pp 940944 (2009).

  • "Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons", B. Biel, X. Blase, F. Triozon and S. Roche, Phys. Rev. Lett. 102, 096803 (2009).

  • "Resonant spin-filtering in cobalt-decorated nanotubes", X. Blase and R. Margine, Appl. Phys. Lett. 94, 173103 (2009). AIP link

  • "Electronic properties of boron-nitride and boron carbonitride nanotubes and related heterojunctions", X. Blase and H. Chacham, chapter in "B-C-N Nanotubes and Related Nanotructures", Editor: Yoke Khin Yap, Publisher: Springer Science+Business Media, LL. (in press). Springer link

  • "Electronic and transport properties of doped silicon nanowires", M.-V. Fernandez-Serra and X. Blase, chapter 2 in "Handbook of Nanoscience and Nanotechnology", volume 1, Springer (2009).

    2008

  • "Preserved conductance in covalently functionalized silicon nanowires"
    X. Blase and M.-V. Fern\'andez-Serra, Phys. Rev. Lett. 100, 046802 (2008). APS link

  • "Zone-center instability of C(50) carbon nanotubes inside AlPO_4-5 channels", M.-V. Fernandez-Serra and X. Blase, Phys. Rev. B 77, 195115 (2008). APS link

  • "Charge Transport in Chemically Doped 2D Graphene",
    A. Lherbier, X. Blase, Y.-M. Niquet, F. Triozon, S. Roche, Phys. Rev. Lett. 101, 036808 (2008) . APS link

  • "Thermal stability of graphene and nanotubes covalent functionalization"
    E.R. Margine, M.-L. Bocquet, X. Blase, NanoLetters 8, 3315 (2008). ACS link

  • "Ab initio study of the electron-phonon coupling in boron doped SiC",
    E.R. Margine and X. Blase, Appl. Phys. Lett. 93, 192510 (2008). AIP link

    2007

  • "Superconductivity in doped cubic silicon: an ab initio study", E. Bourgeois and X. Blase, Appl. Phys. Lett. 90, 142511 (2007).

  • "Electronic and transport properties of nanotubes"
    Jean-Christophe Charlier, Xavier Blase and Stephan Roche, Rev. Mod. Phys. 79, 677 (2007) (56 pages). APS link

  • "Cluster assembled silicon networks", P. Melinon, X. Blase, A. San Miguel, A. Perez, In "Nanosilicon", Ed. V. Kumar, Elsevier, Amsterdam, september 2007, pp. 79-113.

  • "Low dimensional quantum transport properties of chemically-disordered carbon nanotubes: from weak to strong localization regime (Review paper)", R. Avriller, S. Roche, F. Triozon, X. Blase, S. Latil, Modern Physics Letter B vol. 21. No. 29, 1955-1982 (2007).

    2006

  • "High pressure synthesis and properties of intercalated silicon clathrates", P. Toulemonde, A. San Miguel, A. Merlen, R. Viennois, S. Le Floch, Ch. Adessi, X. Blase, J.L. Tholence, Jo. Phys. Chem. Solids 67, 1117-1121 (2006) (proceedings ISIC13, Clermont-Ferrand, June 06-09, 2005, France).

  • "Reduced backscattering in potassium doped nanotubes", Ch. Adessi, S. Roche and X. Blase, Phys. Rev. B 73, 125414 (2006).

  • "Electronic structure of semiconducting nanowires", Y.M. Niquet, A. Lherbier, N.H. Quang, M.V. Fernandez-Serra, X. Blase, Ch. Delerue, Phys. Rev. B 73, 165319 (2006).

  • "Surface segregation and backscattering in doped silicon nanowires",
    M.V. Fernandez-Serra, Ch. Adessi, X. Blase, Phys. Rev. lett. 96, 166805 (2006).

  • "Impurity dimers in superconducting B-doped diamond: Experiment and first-principles calculations", E. Bourgeois, E. Bustarret, P. Achatz, F. Omnes, X. Blase, Phys. Rev. B 74, 094509 (2006).

  • "Chemical disorder strength in carbon nanotubes: Magnetic tuning of quantum transport regimes", R. Avriller, S. Latil, F. Triozon, X. Blase, S. Roche, Phys Rev B (Rap. Comm.) 74, 121406(R)(2006). APS link

  • "Conductance, surface traps and passivation in doped silicon nanowires", M.V. Fernandez-Serra, Ch. Adessi, X. Blase, Nano Letters 6, 2674-2678 (2006).

  • "Superconductivity in doped cubic silicon"
    E. Bustarret, C. Marcenat, P. Achatz, J. Kacmarcik, F. Lévy, A. Huxley, L. Ortéga, E. Bourgeois, X. Blase, D. Débarre, J. Boulmer, Nature (London) 444, 465-468 (2006). Nature magazine link

    2005

  • "Electronic properties", F. Ducastelle, X.Blase, J.-M. Bonnard, J.-C. Charlier, et al., in "Understanding nanotubes: from science to applications", Lecture Notes in Physics (Springer-Verlag, Berlin, Heidelberg, 2005).

  • "Microscopic growth mechanisms", X.Blase and J.-C. Charlier, in "Understanding nanotubes: from science to applications", Lecture Notes in Physics (Springer-Verlag, Berlin, Heidelberg, New York, 2005).

  • "Room Temperature Peierls Distortion in Small Diameter Nanotubes",
    D. Connétable, G.-M. Rignanese, J.-C. Charlier, and X. Blase Phys. Rev. Lett. 94, 015503 (2005).

  • "An analytical model for the thermal conductivity of silicon nanostructures", P.~Chantrenne, J.L.~Barrat, X.~Blase, and J.D.~Gale, J. Appl. Phys. 97, 104318 (2005).

  • "Superconductivity in the (Ba_(1-x)Sr_x )_8 Si46 clathrates (x~0.75) : Experimental and ab initio investigation", P. Toulemonde, Ch. Adessi, X. Blase, A. San Miguel, and J. L. Tholence, Phys. Rev. B 71, 094504 (2005).

    2004

  • "Guest displacement in silicon clathrates", Florent Tournus, Bruno Masenelli, Patrice Mélinon, Damien Connétable, Xavier Blase, Anne Marie Flank, Pierre Lagarde, Christian Cros, and Michel Pouchard, Phys. Rev. B 69, 035208 (2004).

  • "Electronic and superconducting properties of silicon and carbon clathrates", D. Connétable and X. Blase, Applied Surface Science, 226 (1-3): 289-297 (MAR 15 2004).

  • "Dynamical screening and absorption within a strictly-localized basis implementation of TDLDA: from small clusters and molecules to aza-fullerenes",
    X. Blase and P. Ordejón, Phys. Rev. B 69, 085111 (2004).

  • "Exceptional ideal strength of carbon clathrates",
    X. Blase, P. Gillet, A. San Miguel, P. Mélinon, Phys. Rev. Lett. 92, 215505 (2004). Erratum: Phys. Rev. Lett. 93, 239901 (2004).

  • "Nanostructured films from (C_60)_nSi_m clusters", B. Masenelli, F. Tournus, P. Mélinon, X. Blase, A. Pérez, M. Pellarin, M. Broyer, Applied Surface Science, 226 (1-3): 226-230 (MAR 15 2004).

  • "Semiconductor-metal transitions in liquid In1-xSex alloys: a study of a concentration induced transition", G. Ferlat, A. San Miguel, H. Xu, A. Aouizerat, X. Blase, V. Munoz-Sanjosé, J. Zuniga, Phys. Rev. B 69, 155202 (2004).

  • "Step barrier for gold clusters diffusing on graphite: an ab initio study", P. jensen and X. Blase, Phys. Rev. B 70, 165402 (2004).

  • "First-principles study of gold adsorption and diffusion on graphite", P. Jensen, X. Blase and P. Ordejón, Surface Science 564, 173 (2004).

  • "Role of the Dopant in the Superconductivity of Diamond",
    X. Blase, Ch. Adessi, D. Connétable, Phys. Rev. Lett. 93, 237004 (2004).

    2003

  • "Quasiparticule band structure and screening in silicon or carbon clathrates", X. Blase, Phys. Rev. B 67, 035211 (2003).

  • "Superconductivity in doped sp3 semiconductors: the case of the clathrates',
    D. Connétable et al., Phys. Rev. Lett. 91, 247001 (2003).

  • "Si-C-60 bond in cluster-based materials", Masenelli B, Tournus F, Melinon P, Blase X, Perez A, Pellarin M, Broyer M, Flank AM, Lagarde P., SURFACE SCIENCE 532: 875-879 JUN 10 (2003).

    2002

  • "Carbon Cage-Like Materials as Potential Low Work Function Metallic Compounds",
    V.Timoshevskii, D.Connétable, X.Blase, Appl.Phys.Lett. 80, 1385 (2002).

  • "Si-C bonding in films prepared by heterofullerene deposition", P. Mélinon, X. Blase, P. Kéghélian, A. Perez et al, Phys. Rev. B 65, 125321 (2002)

  • "Pressure stability and low compressibility of intercalated cage-like materials: the case of silicon clathrates",
    A.San-Miguel, P.Mélinon, D.Connétable, X.Blase et al, Phys. Rev. B 65, 054109 (2002).

  • "Bridging C60 by silicon: towards non-Van der Waals C60 based materials",
    F. Tournus, B. Massenelli, P. Melinon, X. Blase et al, Phys. Rev. B 65, 165417 (2002).

  • "SiC bonding in films prepared by heterofullerenes deposition ",
    P.Melinon, X.Blase, P. Keghelian, A Perez et al, Phys. Rev. B 65, 125321 (2002).

  • "N-doping and coalescence of carbon-nanotubes: synthesis and electronic properties",
    M.Terrones, P.M.Ajayan, F.Banhart, X.Blase et al, Appl. Phys. A 74, 1-7 (2002).

  • "Les matériaux fantômes: contribution des simulations quantiques à la science des matériaux",
    P. Jensen, X. Blase, La Recherche (Avril 2002).

  • "GW study of the Metal-Insulator Transition of bcc Hydrogen", J.-L. Li, G.-M. Rignanese, E. Chang, X. Blase, S.G. Louie, Phys. Rev. B 66, 035102 (2002).

  • "Structural and electronic properties of solid Indium Selenide under pressure from ab-initio studies", G.Ferlat, H.Xu, V.Timoshevskii, X.Blase, Phys. Rev. 66, 085210 (2002).

  • "Catalysis of nanotube plasticity under strain", P. Jensen, J. Gale, X.Blase, Phys. Rev. B 66, 193403 (2002).

  • "Ab initio study of C60-silicon clusters", B.Masenelli, F.Tournus, P.Melinon, A.Perez, X.Blase, J. Chem. Phys. 117, 10627 (2002).

    2001

  • "Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)-2x1 surface",
    G.M. Rignanese, X. Blase, S.G. Louie,
    Phys. Rev. Lett. 86, 2110 (2001).

  • "First-principles theoretical modeling of nanotube growth",
    Charlier, J.-C.; Blase, X.; de Vita, A.; Car, R. NATO Asi Series E Applied Sciences, 2001, vol. 372, pp. 149-170 (Boston; Kluwer Academic Publishers)

  • "Quasiparticle band structure of lanthanum hydride",
    E.K. Chang, X.Blase and S.G. Louie, Phys. Rev. B 64, 155108 (2001).

  • "Identification of electron donor states in N-doped carbon nanotubes",
    R.Czrew, M.Terrones, J.-C.Charlier, X. Blase et al, Nano. Lett. 1, 457-460 (2001).

  • "Tailoring band gap and hardness by intercalation: an ab-initio study of I8@Si-46 and related clathrates",
    D.Connétable, V.Timoshevskii, E.Artacho, X. Blase, Phys. Rev. Lett. 87, 206405 (2001).

  • "Advances on the growth and properties of N- and B-doped carbon nanotubes", M.Terrones, P.M.Ajayan, X.Blase, W.Blau et al, in Electronic Properties of Molecular Nanostructures, XV International Winterschool/Euroconference Kirchberg, Austria 2001, Eds. Kuzmany/Fink/Mehring/Roth, American Institute of Physics, pp.212-216 (2001).

    2000

  • "Electronic structure of the ideally H-terminated Si(111)-(1x1) surface."
    S. Gallego, J. Avila, M. Martin, X. Blase, A. Taleb, P. Dumas, M.C. Asensio,
    Phys. Rev. B 61, 12628 (2000).

  • "Structure and energy of the 90 degree partial dislocation in diamond: a combined ab initio and elasticity theory analysis."
    X. Blase, Karin Lin, A. Canning, S.G. Louie, D.C. Chrzan,
    Phys. Rev. Lett. 84, 5780-5783 (2000) .

    1999

  • "Photolysis experiments on SiC mixed clusters: from silicon carbide clusters to silicon-doped fullerenes", C. Ray, M. Pellarin, J.L. Lerme, J.L. Vialle, M. Broyer, X. Blase, P. Melinon, P. Keghelian, and A. Perez, J. Chem. Phys. 110, 6927 (1999).

  • Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions.
    X.Blase,J-C.Charlier,A.De Vita, R.Car, Appl.Phys. A 68, 293 (1999).

  • "Growth mechanisms for carbon and BN nanotubes", J-C.Charlier, X.Blase, A.De Vita, R.Car, Appl.Phys. A 68, 267 (1999).

  • "Electronic structure at carbon nanotube tips", A.De Vita, J-C.Charlier, X.Blase, R.Car, Appl.Phys. A 68, 283 (1999).

  • "Boron-mediated growth of long helicity-selected carbon nanotubes."
    X.Blase, J-C.Charlier, A.De Vita, R.Car et al, Phys. Rev. Lett. 83, 5078 (1999).

  • "High pressure behavior of silicon clathrates: a new class of low compressibility materials."
    A. San-Miguel, P. Keghelian, X. Blase, P. Melinon et al, Phys. Rev. Lett. 83, 5290 (1999).

  • "Production and stability of silicon-doped heterofullerenes.',
    Pellarin, M; Ray, C; Lerme, J; Vialle, JL; and others, EUROPEAN PHYSICAL JOURNAL D, 1999 DEC, V9 N1-4 SI:49-54.

    1998

  • Frustration effects and microscopic growth mechanisms for BN nanotubes.
    X. Blase, A. De Vita, J.-C. Charlier, and R. Car, Phys. Rev. Lett. 80, 1666 (1998).

  • Synthesis and structure of silicon-doped heterofullerenes.
    C. Ray, M. Pellarin, J.L. Lerme, J.L. Vialle, M. Broyer, X. Blase, P. Melinon, P. Keghelian, and A. Perez, Phys. Rev. Lett. 80, 5365 (1998).

  • Effects of nanodomain formation on the electronic structure of doped carbon nanotubes.
    D.L. Carroll, Ph. Redlich, X. Blase, J.C. Charlier, S. Curran, P.M. Ajayan, S. Roth, and M. R\"uhle, Phys. Rev. Lett. 81, 2332 (1998).

  • "Electronic signature of the pentagonal rings in silicon clathrate phases: Comparison with cluster-assembled films", P. Melinon, P. Keghelian, X. Blase, J. Le Brusc, A. Perez, E. Reny, C. Cros, and M. Pouchard, Phys. Rev. B 58, 12590 (1998).

    1997

  • Theory of composite BxCyNz nanotube heterojunctions.
    X. Blase, J.-C. Charlier, A. De Vita, and R. Car, Appl. Phys. Lett. 70, 197 (1997).

  • Microscopic growth mechanisms for carbon nanotubes.
    J.-C. Charlier, A. De Vita, X. Blase, and R. Car, Science 275, 646 (1997).

  • Electronic structure and localized states at carbon nanotube tips.
    D.L. Carroll, P. Redlich, P.M. Ajayan, J.C. Charlier, X. Blase, A. De Vita, and R. Car, Phys. Rev. Lett. 78, 2811 (1997).

  • "Theoretical models for the optical properties of clusters and nanostructures", A. Rubio, J.A. Alonso, X. Blase, and S.G. Louie, International Journal of Modern Physics B, V11 N23, 2727-2776 (1997).

  • "Boron-doped nanotubes density of states from tunneling spectroscopy", D.L. Carroll, P. Kinlen, S. Raman, P. Redlich, M. Ruhle, X. Blase, J.-C. Charlier, S. Curran, S. Roth, and P.M. Ajayan, Molecular Nanostructures (Ed. H. Kuzmany, J. Fink, M. Mehring & S. Roth, World Scientific Publishing and Co. Pte. Ltd., London), 477-481 (1997).

    1996

  • "Theoretical study of one-dimensional chains of metal atoms in nanotubes", A. Rubio, Y. Miyamoto, X. Blase, M. L. Cohen and S. G. Louie, Phys. Rev B 53, 4023 (1996).

  • Ab initio photoabsorption spectra and structure of small semiconductors and metal clusters.
    A. Rubio, J.A. Alonso, X. Blase, L.C. Balbas, and S.G. Louie, Phys. Rev. Lett. 77, 247 (1996).

    1995

  • Ionic cohesion and electron doping of thin carbon tubules with alkali atoms.
    Y. Miyamoto, A. Rubio, X. Blase, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 74, 2993 (1995).

  • "Evidence for BxCyNz nanotubes", Z. Weng-Sieh, K. Cherrey, N. S. Chopra, X. Blase, Y. Miyamoto, A. Rubio, S. G. Louie, M. L. Cohen, A. Zettl and R. Gronsky, Phys. Rev. B 51, 11229 (1995).

  • Anharmonicity and Lifetime of the C-H stretch Mode on Diamond H/C(111)-(1x1).
    R. P. Chin, X. Blase,Y. R. Shen and S.G. Louie, Europhys. Lett. 30, 399 (1995).

  • Mixed-space formalism for the dielectric response in extended systems.
    X. Blase, A. Rubio, S. G. Louie and M. L. Cohen, Phys. Rev B 52, R2225 (1995).

    1994

  • "Self-Energy Effects on the Surface State Energies of H-Si(111)-(1x1)", X. Blase, X. Zhu and S.G. Louie, Phys. Rev. B 49, 4973 (1994)

  • Hybridization effects and metallicity in small radius carbon nanotubes.
    X. Blase, L.X. Benedict, E.L. Shirley and S.G. Louie, Phys. Rev. Lett. 72, 1878 (1994)

  • Si 2p core-level chemical shift at the H-Si(111)-(1x1) surface.
    X. Blase, A.J. R. da Silva, X. Zhu and S.G. Louie, Phys. Rev. B. 50, 8102 (1994).

  • "Quasiparticle band structure of six II-VI compounds: ZnS, ZnSe, ZnTe, CdS,CdSe, CdTe", O. Zakharov, A. Rubio, X. Blase, M.L. Cohen and S.G. Louie, Phys. Rev. B. 50, 10780 (1994).

  • Stability and band gap constancy of boron-nitride nanotubes.
    X. Blase, A. Rubio, S.G. Louie and M.L. Cohen, Europhys. Lett. 28, 335 (1994).

  • "Quasiparticle band structure of hexagonal boron-nitride and related systems", X. Blase, A. Rubio, S.G. Louie and M.L. Cohen, Phys. Rev. B. 51, 6868 (1994).

    1993

  • Electronic structure and its dependence on local order for H/Si(111)-(1x1) surfaces.
    K. Hricovini, R. Gunther, P. Thiry, A. Taleb-Ibrahimi, G. Indlekofer,J. E. Nonnet, P. A. Thiry, Y. J. Chabal, P. Dumas, Y. Petroff, X. Blase, X. Zhu, and S.G. Louie, Phys. Rev. Lett. 70, 1992 (1993).