Publications
NAPS
Publications
2018
Dardenne, Nicolas ; Hautier, Geoffroy ; Gohy, Jean-François ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries. In: Computational Materials Science, Vol. 143, p. 27-31 (2018). doi:10.1016/j.commatsci.2017.10.038.
2018
Dechamps, Samuel ; Nguyen, Viet-Hung ; Charlier, Jean-Christophe. Ab initio quantum transport in polycrystalline graphene. In: Nanoscale, Vol. 10, no.16, p. 7759-7768 (2018). doi:10.1039/c8nr00289d.
2018
Jia, Yongchao ; Miglio, Anna ; Mikami, Masayoshi ; Gonze, Xavier. Ab initio study of luminescence in Ce-doped Lu2SiO5: The role of oxygen vacancies on emission color and thermal quenching behavior. In: Physical Review Materials, Vol. 2, no.12, p. 125202 (2018). doi:10.1103/physrevmaterials.2.125202.
2018
Jia, Yongchao ; Miglio, Anna ; Gonze, Xavier ; Mikami, Masayoshi. Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate. In: Journal of Luminescence, Vol. 204, no.-, p. 499-505 (2018). doi:10.1016/j.jlumin.2018.08.039.
2018
Génévriez, Matthieu ; Defrance, Pierre ; Jureta, Jozo ; Urbain, Xavier. Absolute total cross sections for electron-impact double ionization of He(1s2s3S) and He−(1s2s2p4P). In: The European Physical Journal D, Vol. 73, no.2, p. 73-30 (2019). doi:10.1140/epjd/e2018-90566-y.
2018
Génévriez, Matthieu ; Dunseath, Kevin M. ; Terao-Dunseath, Mariko ; Hibbert, Alan ; Dochain, Arnaud ; Marion, Raphaël ; Urbain, Xavier. Absolute total, partial, and differential cross sections for photodetachment of O−. In: Physical Review A, Vol. 98, no.3, p. 033410-1-14 (2018). doi:10.1103/physreva.98.033410.
2018
Peng, Wanyue ; Petretto, Guido ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Zevalkink, Alexandra. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure. In: Joule, (2018). doi:10.1016/j.joule.2018.06.014 (Accepté/Sous presse).
2018
van Setten, Michiel ; Costa, Ramon ; Viñes, Francesc ; Illas, Francesc. Assessing GW approaches for predicting core level binding energies. In: Journal of Chemical Theory and Computation, Vol. 14, no. 2, p. 877–883 (2018). doi:10.1021/acs.jctc.7b01192.
2018
Lauzin, Clément ; Schmutz, H. ; Agner, J. A. ; Merkt, F.. Chirped-pulse millimetre-wave spectrometer for the 140–180 GHz region. In: Molecular Physics, Vol. -, no.-, p. 1-10 (2018). doi:10.1080/00268976.2018.1467055.
2018
Petretto, Guido ; Gonze, Xavier ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective. In: Computational Materials Science, Vol. 144, p. 331-337 (2018). doi:10.1016/j.commatsci.2017.12.040.
2018
Golze, Dorothea ; Wilhelm, Jan ; van Setten, Michiel ; Rinke, Patrick. Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis. In: Journal of Chemical Theory and Computation, Vol. 14, no.9, p. 4856-4869 (2018). doi:10.1021/acs.jctc.8b00458.
2018
Champagne, Aurélie ; Shi, Lu ; Ouisse, Thierry ; Hackens, Benoît ; Charlier, Jean-Christophe. Electronic and vibrational properties of V2C-based MXenes: From experiments to first-principles modeling. In: Physical Review B, Vol. 97, no.11, p. 115439 (2018). doi:10.1103/physrevb.97.115439.
2018
Roucou, Anthony ; Fontanari, Daniele ; Dhont, Guillaume ; Jabri, Atef ; Bray, Cédric ; Hindle, Francis ; Mouret, Gaël ; Bocquet, Robin ; Cuisset, Arnaud. Full Conformational Landscape of 3-Methoxyphenol Revealed by Room Temperature mm-wave Rotational Spectroscopy Supported by Quantum Chemical Calculations. In: ChemPhysChem, Vol. 19, no.13, p. 1572-1578 (2018). doi:10.1002/cphc.201800148.
2018
Harzheim, A. ; Spiece, Jean (co-first author) ; Evangeli, C. ; McCann, E. ; Sheng, Y. ; Warner, J. ; Briggs, A. ; Mol, J. ; Gehring, Pascal. Geometrically Enhanced Thermoelectric Effects in Graphene Nanoconstrictions. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology, Vol. 18, no.np, p. 7719-7725 (2018). doi:10.1021/acs.nanolett.8b03406.
2018
Burton, Lee ; Ricci, Francesco ; Chen, Wei ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-Throughput Identification of Electrides from All Known Inorganic Materials. In: Chemistry of Materials, Vol. -, no.-, p. - (2018). doi:10.1021/acs.chemmater.8b02526.
2018
Petretto, Guido ; Dwaraknath, Shyam ; Pereira Coutada Miranda, Henrique ; Winston, Donald ; Giantomassi, Matteo ; van Setten, Michiel ; Gonze, Xavier ; Persson, Kristin A. ; Hautier, Geoffroy ; Rignanese, Gian-Marco. High-throughput density-functional perturbation theory phonons for inorganic materials. In: Scientific Data, Vol. 5, no.-, p. 180065 (2018). doi:10.1038/sdata.2018.65.
2018
Spiece, Jean ; Evangeli, C. ; Lulla, K. ; Robson, A. ; Robinson, B. ; Kolosov, O.. Improving accuracy of nanothermal measurements via spatially distributed scanning thermal microscope probes. In: Journal of Applied Physics, Vol. 124, no.1, p. 015101 (2018). doi:10.1063/1.5031085.
2018
Wuttig, Matthias ; Deringer, Volker L. ; Gonze, Xavier ; Bichara, Christophe ; Raty, Jean-Yves. Incipient Metals: Functional Materials with a Unique Bonding Mechanism. In: Advanced Materials, Vol. 30, no.51, p. 1803777 (2018). doi:10.1002/adma.201803777.
2018
Kuo, Ding-Yuan ; Eom, C. John ; Kawasaki, Jason K. ; Petretto, Guido ; Nelson, Jocienne N. ; Hautier, Geoffroy ; Crumlin, Ethan J. ; Shen, Kyle M. ; Schlom, Darrell G. ; Suntivich, Jin. Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3. In: The Journal of Physical Chemistry C, Vol. 122, no.8, p. 4359-4364 (2018). doi:10.1021/acs.jpcc.7b12081.
2018
Poyyapakkam Ramkumar, Sriram ; Miglio, Anna ; van Setten, Michiel ; Waroquiers, David ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Insights into cation disorder and phase transitions in CZTS from a first-principles approach. In: Physical Review Materials, Vol. 2, no.8, p. 085403 (2018). doi:10.1103/physrevmaterials.2.085403.
2018
Piquemal-Banci, Maëlis ; Galceran, Regina ; Godel, Florian ; Caneva, Sabina ; Martin, Marie-Blandine ; Weatherup, Robert S. ; Kidambi, Piran R. ; Bouzehouane, Karim ; Xavier, Stephane ; Anane, Abdelmadjid ; Petroff, Frédéric ; Fert, Albert ; Dubois, Simon M-M ; Charlier, Jean-Christophe ; Robertson, John ; Hofmann, Stephan ; Dlubak, Bruno ; Seneor, Pierre. Insulator-to-Metallic Spin-Filtering in 2D-Magnetic Tunnel Junctions Based on Hexagonal Boron Nitride. In: ACS Nano, Vol. 12, no.5, p. 4712-4718 (2018). doi:10.1021/acsnano.8b01354.
2018
Galstyan, Alexander ; Popov, Yuri V. ; Janssens, Noël ; Mota-Furtado, Francisca ; O’Mahony, Patrick F. ; Decleva, Piero ; Quadri, Nicola ; Chuluunbaatar, Ochbadrakh ; Piraux, Bernard. Ionisation of H 2 O by a strong ultrashort XUV pulse: a model within the single active electron approximation. In: Chemical Physics, Vol. 504, no.-, p. 22-30 (2018). doi:10.1016/j.chemphys.2018.02.014.
2018
Nguyen, Viet-Hung ; Charlier, Jean-Christophe. Klein tunneling and electron optics in Dirac-Weyl fermion systems with tilted energy dispersion. In: Physical Review B, Vol. 97, no.23, p. 235113 (2018). doi:10.1103/physrevb.97.235113.
2018
Van Troeye, Benoît ; Lherbier, Aurélien ; Charlier, Jean-Christophe ; Gonze, Xavier. Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures. In: Physical Review Materials, Vol. 2, no.7, p. 074001 (2018). doi:10.1103/physrevmaterials.2.074001.
2018
Lherbier, Aurélien ; Vander Marcken, Gil ; Van Troeye, Benoît ; Botello-Méndez, Andrés Rafael ; Adjizian, Jean Joseph ; Hautier, Geoffroy ; Gonze, Xavier ; Rignanese, Gian-Marco ; Charlier, Jean-Christophe. Lithiation properties of sp2 carbon allotropes. In: Physical Review Materials, Vol. 2, no.8, p. 085408 (2018). doi:10.1103/physrevmaterials.2.085408.
2018
Dubois, V. ; Raja, S.N. ; Gehring, Pascal ; Caneva, S.. Massively parallel fabrication of crack-defined gold break junctions featuring sub-3 nm gaps for molecular devices. In: Nature Communications, Vol. 9, no.np, p. 10 p. (2018). doi:10.1038/s41467-018-05785-2.
2018
Kuo, Ding-Yuan ; Paik, Hanjong ; Kloppenburg, Jan ; Faeth, Brendan ; Shen, Kyle M. ; Schlom, Darrell G. ; Hautier, Geoffroy ; Suntivich, Jin. Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis. In: Journal of the American Chemical Society, Vol. 140, no.50, p. 17597-17605 (2018). doi:10.1021/jacs.8b09657.
2018
Caneva, S. ; Gehring, Pascal ; Garcia-Suarez, V.M. ; Garcia-Fuente, A.. Mechanically controlled quantum interference in graphene break junctions. In: Nature Nanotechnology, Vol. 13, no.np, p. 1126–1131 (2018). doi:10.1038/s41565-018-0258-0.
2018
de Ruette, N. ; Dochain, Arnaud ; Launoy, T. ; Nascimento, R. F. ; Kaminska, M. ; Stockett, M. H. ; Vaeck, N. ; Schmidt, H. T. ; Cederquist, H. ; Urbain, Xavier. Mutual Neutralization of O− with O+ and N+ at Subthermal Collision Energies. In: Physical Review Letters, Vol. 121, no.8, p. 1-5 (2018). doi:10.1103/physrevlett.121.083401.
2018
Chen, Wei ; Miceli, Giacomo ; Rignanese, Gian-Marco ; Pasquarello, Alfredo. Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators. In: Physical Review Materials, Vol. 2, no. 7, p. 073803 (2018). doi:10.1103/physrevmaterials.2.073803.
2018
Toussaint, Sébastien ; Martins, Frederico ; Faniel, Sébastien ; Pala, Marco G. ; Desplanque, Ludovic ; Wallart, Xavier ; Sellier, Hermann ; Huant, Serge ; Bayot, Vincent ; Hackens, Benoît. On the origins of transport inefficiencies in mesoscopic networks. In: Scientific Reports, Vol. 8, p. 1072-1081 (2018). doi:10.1038/s41598-018-21250-y.
2018
Génévriez, Matthieu ; Wehrli, D. ; Agner, J.A. ; Merkt, F.. PFI-ZEKE photoelectron spectroscopy of positively charged ions: illustration with Mg+. In: International Journal of Mass Spectrometry, Vol. 435, no.435, p. 209-216 (2019). doi:10.1016/j.ijms.2018.10.017.
2018
Filip, Marina R. ; Liu, Xinlei ; Miglio, Anna ; Hautier, Geoffroy ; Giustino, Feliciano. Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I. In: The Journal of Physical Chemistry C, Vol. 122, p. 158-170 (2017). doi:10.1021/acs.jpcc.7b10370.
2018
Champagne, Aurélie ; Bourdarot, F. ; Bourges, P. ; Piekarz, P. ; Pinek, D. ; Gélard, I. ; Charlier, Jean-Christophe ; Ouisse, T.. Phonon dispersion curves in Cr2AlC single-crystals. In: Materials Research Letters, Vol. 6, no.7, p. 378-383 (2018). doi:10.1080/21663831.2018.1463298.
2018
Danny Broberg ; Bharat Medasani ; Nils E.R. Zimmermann ; Yu, Guodong ; Andrew Canning ; Maciej Haranczyk ; Mark Asta ; Hautier, Geoffroy. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. In: Computer Physics Communications, Vol. -, no.-, p. -. doi:10.17632/7vzk5gxzh3.1.
2018
Nery, Jean Paul ; Allen, Philip B. ; Antonius, Gabriel ; Reining, Lucia ; Miglio, Anna ; Gonze, Xavier. Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron. In: Physical Review B, Vol. 97, no.11, p. 115145 (2018). doi:10.1103/physrevb.97.115145.
2018
Soh, C. Meyap ; Younoussa Kaftara, undefined ; Bouri, C. ; Njock, M.G. Kwato ; Piraux, Bernard. Raman scattering of photons by hydrogenlike ions I: A semirelativistic and nondipole approach. In: Annals of Physics, Vol. 395, no.2, p. 196-218 (2018). doi:10.1016/j.aop.2018.05.018.
2018
Tao, Q. ; Ouisse, T. ; Pinek, D. ; Chaix-Pluchery, O. ; Wilhelm, F. ; Rogalev, A. ; Opagiste, C. ; Jouffret, L. ; Champagne, Aurélie ; Charlier, Jean-Christophe ; Lu, J. ; Hultman, L. ; Barsoum, M. W. ; Rosen, J.. Rare-earth (RE) nanolaminates Mo4RE4Al7C3 featuring ferromagnetism and mixed-valence states. In: Physical Review Materials, Vol. 2, no.11, p. 114401 (2018). doi:10.1103/physrevmaterials.2.114401.
2018
Maier, S. ; Ohno, S. ; Yu, Guodong ; Kang, S. D. ; Chasapis, T. C. ; Ha, Viet Anh ; Miller, S. A. ; Berthebaud, D. ; Kanatzidis, M. G. ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Snyder, G. J. ; Gascoin, F.. Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1). In: Chemistry of Materials, Vol. 30, p. 174-184 (2017). doi:10.1021/acs.chemmater.7b04123.
2018
Génévriez, Matthieu ; Dunseath, Kevin M. ; Terao-Dunseath, Mariko ; Urbain, Xavier. Sequential double photodetachment of He− in elliptically polarized laser fields. In: Physical Review A, Vol. 97, no.2, p. 023412-1-13 (2018). doi:10.1103/physreva.97.023412.
2018
Salemi, Leandro ; Lherbier, Aurélien ; Charlier, Jean-Christophe. Spin-dependent properties in zigzag graphene nanoribbons with phenyl-edge defects. In: Physical Review B, Vol. 98, no.21, p. 214204 (2018). doi:10.1103/physrevb.98.214204.
2018
Jacovella, U. ; Stein, C. J. ; Grütter, M. ; Freitag, L. ; Lauzin, Clément ; Reiher, M. ; Merkt, F.. Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects. In: Physical Chemistry Chemical Physics, Vol. 20, no. 2, p. 1072-1081 (2018). doi:10.1039/c7cp06907c.
2018
van Setten, Michiel ; Giantomassi, Matteo ; Bousquet, Eric ; Verstraete, Matthieu J. ; Hamann, Donald R. ; Gonze, Xavier ; Rignanese, Gian-Marco. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. In: Computer Physics Communications, Vol. 226, p. 39-54. doi:10.1016/j.cpc.2018.01.012.
2018
Roucou, Anthony ; Kleiner, Isabelle ; Goubet, Manuel ; Bteich, Sabath ; Mouret, Gael ; Bocquet, Robin ; Hindle, Francis ; Meerts, W. Leo ; Cuisset, Arnaud. Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene. In: ChemPhysChem, Vol. 19, no.9, p. 1056-1067 (2018). doi:10.1002/cphc.201701266.
2018
Toussaint, Sébastien ; Brun-Barrière, Boris ; Faniel, Sébastien ; Desplanque, L. ; Wallart, X. ; Bayot, Vincent ; Hackens, Benoît. Two-dimensional Rutherford-like scattering in ballistic nanodevices. In: Physical Review B, Vol. 98, no.7, p. 075310 (2018). doi:10.1103/physrevb.98.075310.
2018
Gonze, Xavier ; Zhou, Jianqiang Sky ; Reining, Lucia. Variations on the “exact factorization” theme. In: The European Physical Journal B, Vol. 91, no.10, p. - (2018). doi:10.1140/epjb/e2018-90278-2.
2018
Pike, Nicholas A. ; Dewandre, Antoine ; Van Troeye, Benoît ; Gonze, Xavier ; Verstraete, Matthieu J.. Vibrational and dielectric properties of the bulk transition metal dichalcogenides. In: Physical Review Materials, Vol. 2, no.6, p. 063608 (2018). doi:10.1103/physrevmaterials.2.063608.
2017
Faghaninia, Alireza ; Yu, Guodong ; Aydemir, Umut ; Wood, Max ; Chen, Wei ; Rignanese, Gian-Marco ; Snyder, G. Jeffrey ; Hautier, Geoffroy ; Jain, Anubhav. A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. In: Physical Chemistry Chemical Physics, Vol. 19, no.9, p. 6743-6756 (2017). doi:10.1039/c7cp00437k.
2017
Pan, Yan ; Dai, Xiaoying ; de Gironcoli, Stefano ; Gong, Xin-Gao ; Rignanese, Gian-Marco ; Zhou, Aihui. A parallel orbital-updating based plane-wave basis method for electronic structure calculations. In: Journal of Computational Physics, Vol. 348, no. -, p. 482-492 (2017). doi:10.1016/j.jcp.2017.07.033.
2017
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction. In: Scientific Reports, Vol. 7, no. 1, p. 7344 (2017). doi:10.1038/s41598-017-07682-y.
2017
Génévriez, Matthieu ; Jureta, Jozo ; Defrance, Pierre ; Urbain, Xavier. Absolute cross section for electron-impact ionization ofHe(1s2sS3). In: Physical Review A, Vol. 96, no.1, p. 010701-1 - 010701-4 (2017). doi:10.1103/PhysRevA.96.010701.
2017
Hammad, Mohamed ; Adjizian, Jean Joseph ; Sacré, Charles-Henri ; Huet, Benjamin ; Charlier, Jean-Christophe ; Raskin, Jean-Pierre ; Pardoen, Thomas. Adhesionless and near-ideal contact behavior of graphene on Cu thin film. In: Carbon, Vol. 122, p. 446-450 (2017). doi:10.1016/j.carbon.2017.06.037.
2017
Ricci, Francesco ; Aydemir, Umut ; Snyder, G. Jeffrey ; Rignanese, Gian-Marco ; Jain, Anubhav ; Hautier, Geoffroy. An ab initio electronic transport database for inorganic materials. In: Scientific Data, Vol. 4, no. ., p. 170085 (2017). doi:10.1038/sdata.2017.85.
2017
Jia, Yongchao ; Poncé, Samuel ; Miglio, Anna ; Mikami, Masayoshi ; Gonze, Xavier. Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials. In: Advanced Optical Materials, Vol. 5, no. 7, p. 1600997 (2017). doi:10.1002/adom.201600997.
2017
van Setten, Michiel ; Giantomassi, Matteo ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations. In: Physical Review B, Vol. 96, no.15, p. 155207 (2017). doi:10.1103/PhysRevB.96.155207.
2017
Berardo, Enrico ; Kaplan, Ferdinand ; Bhaskaran-Nair, Kiran ; Shelton, William A. ; van Setten, Michiel ; Kowalski, Karol ; Zwijnenburg, Martijn A. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. In: Journal of Chemical Theory and Computation, (2017). doi:10.1021/acs.jctc.7b00538 (Accepté/Sous presse).
2017
Shang, Hui ; Shimotani, Hidekazu ; Ikeda, Susumu ; Kanagasekaran, Thangavel ; Oniwa, Kazuaki ; Jin, Tienan ; Asao, Naoki ; Yamamoto, Yoshinori ; Tamura, Hiroyuki ; Abe, Kenta ; Kanno, Miyuki ; Yoshizawa, Masayuki ; Tanigaki, Katsumi. Comparative Study of Single and Dual Gain-Narrowed Emission in Thiophene/Furan/Phenylene Co-Oligomer Single Crystals. In: The Journal of Physical Chemistry C, Vol. 121, no.4, p. 2364-2368 (2017). doi:10.1021/acs.jpcc.6b10827.
2017
Zhang, S. ; Shi, Lu ; Mercier, F. ; Chaix-Pluchery, O. ; Chaussende, D. ; Gélard, I. ; Hackens, Benoît ; Ouisse, T.. Conversion of MAX phase single crystals in highly porous carbides by high temperature chlorination. In: Ceramics International, Vol. 43, no.11, p. 8246-8254 (2017). doi:10.1016/j.ceramint.2017.03.153.
2017
Gehring, Pascal ; Sowa, J.K. ; Cremers, J.. Distinguishing lead and molecule states in graphene-based single-electron transistors. In: ACS Nano, Vol. 11, no. 6, p. 5325-5331 (2017). doi:10.1021/acsnano.7b00570.
2017
Gibbs, Zachary M. ; Ricci, Francesco ; Li, Guodong ; Zhu, Hong ; Persson, Kristin ; Ceder, Gerbrand ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey. Effective mass and Fermi surface complexity factor from ab initio band structure calculations. In: N P J Computational Materials, Vol. 3, no.1, p. 1-7 (2017). doi:10.1038/s41524-017-0013-3.
2017
Ben Romdhane, Ferdaous ; Adjizian, Jean Joseph ; Charlier, Jean-Christophe ; Banhart, Florian. Electrical transport through atomic carbon chains: The role of contacts. In: Carbon, Vol. 122, no. -, p. 92-97 (2017). doi:10.1016/j.carbon.2017.06.039.
2017
Belic, D. S. ; Urbain, Xavier ; Cherkani-Hassani, H. ; Defrance, Pierre. Electron-impact dissociation and ionization ofCN+ions. In: Physical Review A, Vol. 95, no.5, p. 052702-1 - 052702-11 (2017). doi:10.1103/PhysRevA.95.052702.
2017
Gehring, Pascal ; Harzheim, Achim ; Spiece, Jean ; Sheng, Yuewen. Field-Effect Control of Graphene-Fullerene Thermoelectric Nanodevices. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology, Vol. 17, no.11, p. 7055-7061 (2017). doi:10.1021/acs.nanolett.7b03736.
2017
Torche, Abderrezak ; Mauri, Francesco ; Charlier, Jean-Christophe ; Calandra, Matteo. First-principles determination of the Raman fingerprint of rhombohedral graphite. In: Physical Review Materials, Vol. 1, no.4, p. 041001 (2017). doi:10.1103/PhysRevMaterials.1.041001.
2017
Van Troeye, Benoît ; van Setten, Michiel ; Giantomassi, Matteo ; Torrent, Marc ; Rignanese, Gian-Marco ; Gonze, Xavier. First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.2, p. 024112 (1 January 2017). doi:10.1103/PhysRevB.95.024112.
2017
Jia, Yongchao ; Miglio, Anna ; Poncé, Samuel ; Mikami, Masayoshi ; Gonze, Xavier. First-principles study of the luminescence of Eu2+-doped phosphors. In: Physical Review B, Vol. 96, no. 12, p. 125132 (2017). doi:10.1103/physrevb.96.125132.
2017
Maggio, Emanuele ; Liu, Peitao ; van Setten, Michiel ; Kresse, Georg. GW 100: a plane wave perspective for small molecules. In: Journal of Chemical Theory and Computation, (2017). doi:10.1021/acs.jctc.6b01150 (Accepté/Sous presse).
2017
Boelsma, C. ; Bannenberg, L. J. ; van Setten, Michiel ; Steinke, N.-J. ; van Well, A. A. ; Dam, B.. Hafnium—an optical hydrogen sensor spanning six orders in pressure. In: Nature Communications, Vol. 8, p. 15718 (2017). doi:10.1038/ncomms15718.
2017
Roucou, Anthony ; Dhont, Guillaume ; Cuisset, Arnaud ; Martin-Drumel, Marie-Aline ; Thorwirth, Sven ; Fontanari, Daniele ; Meerts, W. Leo. High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis. In: The Journal of Chemical Physics, Vol. 147, no.5, p. 054303 (2017). doi:10.1063/1.4996655.
2017
Varley, Joel B. ; Miglio, Anna ; Ha, Viet Anh ; van Setten, Michiel ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide. In: Chemistry of Materials, Vol. 29, no. 6, p. 2568-2573 (2017). doi:10.1021/acs.chemmater.6b04663.
2017
Kuo, Ding-Yuan ; Kawasaki, Jason K. ; Nelson, Jocienne N. ; Kloppenburg, Jan ; Hautier, Geoffroy ; Shen, Kyle M. ; Schlom, Darrell G. ; Suntivich, Jin. Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110). In: Journal of the American chemical society, Vol. online, no.online, p. online (2017). doi:10.1021/jacs.6b11932.
2017
Padellec, A Le ; Launoy, T ; Dochain, Arnaud ; Urbain, Xavier. Investigation of critical parameters controlling the efficiency of associative ionization. In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, no.9, p. 095202 (2017). doi:10.1088/1361-6455/aa6735.
2017
Barnett, Stephen M. ; Beige, Almut ; Ekert, Artur ; Garraway, Barry M. ; Keitel, Christoph H. ; Kendon, Viv ; Lein, Manfred ; Milburn, Gerard J. ; Moya-Cessa, Héctor M. ; Murao, Mio ; Pachos, Jiannis K. ; Palma, G. Massimo ; Paspalakis, Emmanuel ; Phoenix, Simon J.D. ; Piraux, Bernard ; Plenio, Martin B. ; Sanders, Barry C. ; Twamley, Jason ; Vidiella-Barranco, A. ; Kim, M.S.. Journeys from quantum optics to quantum technology. In: Progress in Quantum Electronics, Vol. 54, no.5, p. 19-45 (2017). doi:10.1016/j.pquantelec.2017.07.002.
2017
Bui, Thanh Nhan ; Entremont, Pascal ; Gauthier, Jean-Pierre. Large 12-rayed black star sapphire from Sri Lanka with asterism caused by ilmenite inclusions. In: The Journal of Gemmology, Vol. 35, no.5, p. 430-435 (2017). doi:10.15506/jog.2017.35.5.430.
2017
Miglio, Anna ; Heinrich, Christophe P. ; Tremel, Wolfgang ; Hautier, Geoffroy ; Zeier, Wolfgang G.. Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites. In: Advanced Science, Vol. online, no.online, p. 1700080 (2017). doi:10.1002/advs.201700080.
2017
Rangel, T. ; Ferretti, A. ; Olevano, Valério ; Rignanese, Gian-Marco. Many-body correlations and coupling in benzene-dithiol junctions. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.11, p. 115137 (21/03/2017). doi:10.1103/PhysRevB.95.115137.
2017
Pöhls, Jan-Hendrik ; Faghaninia, Alireza ; Petretto, Guido ; Aydemir, Umut ; Ricci, Francesco ; Li, Guodong ; Wood, Max ; Ohno, Saneyuki ; Hautier, Geoffroy ; Snyder, G. Jeffrey ; Rignanese, Gian-Marco ; Jain, Anubhav ; White, Mary Anne. Metal phosphides as potential thermoelectric materials. In: Journal of Materials Chemistry C, Vol. 5, p. 12441-12456 (2017). doi:10.1039/c7tc03948d.
2017
Galstyan , Alexander ; Popov, Youri ; Mota-Furtado , Francisca ; O'Mahony, Patrick ; Janssens, Noël ; Jenkins, Samuel D. ; Chuluunbaatar, Ochbadrakh ; Piraux, Bernard. Modelling laser-atom interactions in the strong field regime. In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, Vol. 71, no.4, p. 97 [1-11] (2017). doi:10.1140/epjd/e2017-70707-8.
2017
Savin, D. W. ; Bhaskar, R. G. ; Vissapragada, S. ; Urbain, Xavier. On the Energetics of the HCO+ + C -> CH+ + CO Reaction and Some Astrochemical Implications. In: The Astrophysical Journal : an international review of astronomy and astronomical physics, Vol. 844, no.2, p. 154 (2017). doi:10.3847/1538-4357/aa7bec.
2017
Nguyen, Viet-Hung ; Lherbier, Aurélien ; Charlier, Jean-Christophe. Optical Hall effect in strained graphene. In: 2D Materials, Vol. 4, no.2, p. 025041 (2017). doi:10.1088/2053-1583/aa5f8b.
2017
Pike, Nicholas A. ; Van Troeye, Benoît ; Dewandre, Antoine ; Petretto, Guido ; Gonze, Xavier ; Rignanese, Gian-Marco ; Verstraete, Matthieu J.. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. In: Physical Review B, Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017). doi:10.1103/PhysRevB.95.201106.
2017
Cabosart, Damien ; Felten, Alexandre ; Reckinger, Nicolas ; Iordanescu, Andra-Gabriela ; Toussaint, Sébastien ; Faniel, Sébastien ; Hackens, Benoît. Recurrent Quantum Scars in a Mesoscopic Graphene Ring. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology, Vol. 17, no.3, p. 1344-1349 (2017). doi:10.1021/acs.nanolett.6b03725.
2017
Sarwat, G.S. ; Gehring, Pascal ; Rodriguez Hernandez, G.. Scaling limits of graphene nanoelectrodes. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology, Vol. 17, no.6, p. 3688-3693 (2017). doi:10.1021/acs.nanolett.7b00909.
2017
Mezdari, Ferid ; de Ruette, Nathalie ; Urbain, Xavier. Spontaneous dissociation and rovibrational structure of the metastableD2−anion. In: Physical Review A, Vol. 96, no.3, p. 01-03 (2017). doi:10.1103/PhysRevA.96.032512.
2017
Waroquiers, David ; Gonze, Xavier ; Rignanese, Gian-Marco ; Welker-Nieuwoudt, Cathrin ; Rosowski, Frank ; Göbel, Michael ; Schenk, Stephan ; Degelmann, Peter ; André, Rute ; Glaum, Robert ; Hautier, Geoffroy. Statistical Analysis of Coordination Environments in Oxides. In: Chemistry of Materials, Vol. 29, no.19, p. 8346-8360 (2017). doi:10.1021/acs.chemmater.7b02766.
2017
Popov, Youri ; Galstyan, Alexander ; Mota-Furtado, Francisca ; O'Mahony, Patrick ; Piraux, Bernard. Strong field approximation within a Faddeev-like formalism for laser-matter interactions. In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, Vol. 71, no.4, p. 93 [1-7] (2017). doi:10.1140/epjd/e2017-70708-7.
2017
Ha, Viet Anh ; Ricci, Francesco ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Structural design principles for low hole effective mass s-orbital-based p-type oxides. In: Journal of Materials Chemistry C, Vol. 5, p. 5772-5779 (2017). doi:10.1039/c7tc00528h.
2017
Mortazavi, Bohayra ; Lherbier, Aurélien ; Fan, Zheyong ; Harju, Ari ; Rabczuk, Timon ; Charlier, Jean-Christophe. Thermal and electronic transport characteristics of highly stretchable graphene kirigami. In: Nanoscale, Vol. 9, p. 16329-16341 (2017). doi:10.1039/c7nr05231f.
2017
Sachat, A.E. ; Reparaz, J.S. ; Spiece, Jean ; Alonso, M.I. ; Goñi, A.R. ; Garriga, M. ; Vaccaro, P.O. ; Wagner, M.R. ; Kolosov, O.V. ; Sotomayor Torres, C.M. ; Alzina, F.. Thermal transport in epitaxial Si1-xGe x alloy nanowires with varying composition and morphology. In: Nanotechnology, Vol. 28, no.50, p. 505704 (2017). doi:10.1088/1361-6528/aa9497.
2017
Dardenne, Nicolas ; Cardia, Roberto ; Li, Jing ; Malloci, Giuliano ; Cappellini, Giancarlo ; Blase, Xavier ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 121, no.44, p. 24480-24488 (2017). doi:10.1021/acs.jpcc.7b08601.
2017
A. Pérez-Osorio, Miguel ; Champagne, Aurélie ; Zacharias, Marios ; Rignanese, Gian-Marco ; Giustino, Feliciano. Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic−Inorganic Halide Perovskite CH3NH3PbI3. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 121, no.34, p. 18459−18471 (August 4, 2017). doi:10.1021/acs.jpcc.7b07121.
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