Publications
NAPS
Publications
2019
Hillenbrand, P.-M. ; Bowen, K. P. ; Liévin, J. ; Urbain, Xavier ; Savin, D. W.. Experimental and Theoretical Studies of the Isotope Exchange Reaction ${\rm{D}}+{{\rm{H}}}_{3}^{+}\to {{\rm{H}}}_{2}{{\rm{D}}}^{+}+{\rm{H}}$. In: The Astrophysical Journal, Vol. 877, no.1, p. 38 (2019). doi:10.3847/1538-4357/ab16dc.
2019
Galstyan, Alexander ; Shablov, Vladimir ; Popov, Yu V ; Mota-Furtado, Francisca ; O'Mahony, P F ; Piraux, Bernard. Static field limit of excitation probabilities in laser-atom interactions. In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 52, no.19, p. 085004 (2019). doi:10.1088/1361-6455/ab0c33.
2019
Brun-Barrière, Boris ; Martins, Frederico ; Faniel, Sébastien ; Cavanna, A. ; Ulysse, C. ; Ouerghi, A. ; Gennser, U. ; Mailly, D. ; Simon, P. ; Huant, S. ; Sanquer, M. ; Sellier, H. ; Bayot, Vincent ; Hackens, Benoît. Thermoelectric Scanning-Gate Interferometry on a Quantum Point Contact. In: Physical Review Applied, Vol. 11, no.3, p. 034069-1 (2019). doi:10.1103/physrevapplied.11.034069.
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
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
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
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
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
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.
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