| Year |
Citation |
Score |
| 2020 |
Brunin G, Miranda HPC, Giantomassi M, Royo M, Stengel M, Verstraete MJ, Gonze X, Rignanese GM, Hautier G. Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. Physical Review Letters. 125: 136601. PMID 33034486 DOI: 10.1103/PhysRevLett.125.136601 |
0.516 |
|
| 2020 |
Waroquiers D, George J, Horton M, Schenk S, Persson KA, Rignanese GM, Gonze X, Hautier G. ChemEnv: a fast and robust coordination environment identification tool. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 76: 683-695. PMID 32831287 DOI: 10.1107/S2052520620007994 |
0.482 |
|
| 2020 |
Kumar V, Di Stefano D, Rignanese GM, Gonze X. Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. The Journal of Chemical Physics. 152: 244101. PMID 32610994 DOI: 10.1063/5.0007648 |
0.549 |
|
| 2020 |
Romero AH, Allan DC, Amadon B, Antonius G, Applencourt T, Baguet L, Bieder J, Bottin F, Bouchet J, Bousquet E, Bruneval F, Brunin G, Caliste D, Côté M, Denier J, ... ... Rignanese GM, et al. ABINIT: Overview and focus on selected capabilities. The Journal of Chemical Physics. 152: 124102. PMID 32241118 DOI: 10.1063/1.5144261 |
0.79 |
|
| 2020 |
Ha V, Karasulu B, Maezono R, Brunin G, Varley JB, Rignanese G, Monserrat B, Hautier G. Boron phosphide as a p -type transparent conductor: Optical absorption and transport through electron-phonon coupling Physical Review Materials. 4: 65401. DOI: 10.1103/Physrevmaterials.4.065401 |
0.383 |
|
| 2020 |
Brunin G, Miranda HPC, Giantomassi M, Royo M, Stengel M, Verstraete MJ, Gonze X, Rignanese G, Hautier G. Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles Physical Review B. 102. DOI: 10.1103/PhysRevB.102.094308 |
0.502 |
|
| 2020 |
Ricci F, Dunn A, Jain A, Rignanese G, Hautier G. Gapped metals as thermoelectric materials revealed by high-throughput screening. Journal of Materials Chemistry. 8: 17579-17594. DOI: 10.1039/D0Ta05197G |
0.339 |
|
| 2020 |
Dahliah D, Rignanese G, Hautier G. Defect compensation in the p-type transparent oxide Ba2BiTaO6 Journal of Materials Chemistry C. 8: 9352-9357. DOI: 10.1039/C9Tc06919D |
0.31 |
|
| 2020 |
Rangel T, Ben MD, Varsano D, Antonius G, Bruneval F, Jornada FHd, Setten MJv, Orhan OK, O’Regan DD, Canning A, Ferretti A, Marini A, Rignanese G, Deslippe J, Louie SG, et al. Reproducibility in G0W0 calculations for solids Computer Physics Communications. 255: 107242. DOI: 10.1016/J.Cpc.2020.107242 |
0.332 |
|
| 2020 |
Gonze X, Amadon B, Antonius G, Arnardi F, Baguet L, Beuken J, Bieder J, Bottin F, Bouchet J, Bousquet E, Brouwer N, Bruneval F, Brunin G, Cavignac T, Charraud J, ... ... Rignanese G, et al. The Abinitproject: Impact, environment and recent developments Computer Physics Communications. 248: 107042. DOI: 10.1016/J.Cpc.2019.107042 |
0.646 |
|
| 2020 |
He L, Liu F, Li J, Rignanese G, Zhou A. First-principles investigation of monatomic gold wires under tension Computational Materials Science. 171: 109226. DOI: 10.1016/J.Commatsci.2019.109226 |
0.338 |
|
| 2019 |
Naccarato F, Ricci F, Suntivich J, Hautier G, Wirtz L, Rignanese G. Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study Physical Review Materials. 3: 44602. DOI: 10.1103/Physrevmaterials.3.044602 |
0.388 |
|
| 2019 |
Ha V, Yu G, Ricci F, Dahliah D, van Setten MJ, Giantomassi M, Rignanese G, Hautier G. Computationally driven high-throughput identification of CaTe and
Li3Sb
as promising candidates for high-mobility
p
-type transparent conducting materials Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.034601 |
0.33 |
|
| 2018 |
Petretto G, Dwaraknath S, P C Miranda H, Winston D, Giantomassi M, van Setten MJ, Gonze X, Persson KA, Hautier G, Rignanese GM. High-throughput density-functional perturbation theory phonons for inorganic materials. Scientific Data. 5: 180065. PMID 29714723 DOI: 10.1038/Sdata.2018.65 |
0.792 |
|
| 2018 |
Lherbier A, Vander Marcken G, Van Troeye B, Botello-Méndez AR, Adjizian J, Hautier G, Gonze X, Rignanese G, Charlier J. Lithiation properties of
sp2
carbon allotropes Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.085408 |
0.49 |
|
| 2018 |
Chen W, Miceli G, Rignanese G, Pasquarello A. Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.073803 |
0.318 |
|
| 2018 |
Burton LA, Ricci F, Chen W, Rignanese G, Hautier G. High-Throughput Identification of Electrides from All Known Inorganic Materials Chemistry of Materials. 30: 7521-7526. DOI: 10.1021/Acs.Chemmater.8B02526 |
0.376 |
|
| 2018 |
Peng W, Petretto G, Rignanese G, Hautier G, Zevalkink A. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure Joule. 2: 1879-1893. DOI: 10.1016/J.Joule.2018.06.014 |
0.35 |
|
| 2018 |
van Setten M, Giantomassi M, Bousquet E, Verstraete M, Hamann D, Gonze X, Rignanese G. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table Computer Physics Communications. 226: 39-54. DOI: 10.1016/J.Cpc.2018.01.012 |
0.535 |
|
| 2018 |
Petretto G, Gonze X, Hautier G, Rignanese G. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective Computational Materials Science. 144: 331-337. DOI: 10.1016/J.Commatsci.2017.12.040 |
0.65 |
|
| 2018 |
Dardenne N, Hautier G, Gohy J, Charlier J, Rignanese G. Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries Computational Materials Science. 143: 27-31. DOI: 10.1016/J.Commatsci.2017.10.038 |
0.334 |
|
| 2017 |
Faghaninia A, Yu G, Aydemir U, Wood M, Chen W, Rignanese GM, Snyder GJ, Hautier G, Jain A. A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. Physical Chemistry Chemical Physics : Pccp. PMID 28211934 DOI: 10.1039/C7Cp00437K |
0.33 |
|
| 2017 |
van Setten MJ, Giantomassi M, Gonze X, Rignanese G, Hautier G. Automation methodologies and large-scale validation for
GW
: Towards high-throughput
GW
calculations Physical Review B. 96. DOI: 10.1103/Physrevb.96.155207 |
0.593 |
|
| 2017 |
Pike NA, Van Troeye B, Dewandre A, Petretto G, Gonze X, Rignanese G, Verstraete MJ. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides Physical Review B. 95. DOI: 10.1103/Physrevb.95.201106 |
0.551 |
|
| 2017 |
Rangel T, Ferretti A, Olevano V, Rignanese G. Many-body correlations and coupling in benzene-dithiol junctions Physical Review B. 95: 115137. DOI: 10.1103/Physrevb.95.115137 |
0.374 |
|
| 2017 |
Van Troeye B, van Setten MJ, Giantomassi M, Torrent M, Rignanese G, Gonze X. First-principles study of paraelectric and ferroelectricCsH2PO4including dispersion forces: Stability and related vibrational, dielectric, and elastic properties Physical Review B. 95. DOI: 10.1103/Physrevb.95.024112 |
0.623 |
|
| 2017 |
Pöhls J, Faghaninia A, Petretto G, Aydemir U, Ricci F, Li G, Wood M, Ohno S, Hautier G, Snyder GJ, Rignanese G, Jain A, White MA. Metal phosphides as potential thermoelectric materials Journal of Materials Chemistry C. 5: 12441-12456. DOI: 10.1039/C7Tc03948D |
0.34 |
|
| 2017 |
Ha V, Ricci F, Rignanese G, Hautier G. Structural design principles for low hole effective mass s-orbital-based p-type oxides Journal of Materials Chemistry C. 5: 5772-5779. DOI: 10.1039/C7Tc00528H |
0.314 |
|
| 2017 |
Dardenne N, Cardia R, Li J, Malloci G, Cappellini G, Blase X, Charlier J, Rignanese G. Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study Journal of Physical Chemistry C. 121: 24480-24488. DOI: 10.1021/Acs.Jpcc.7B08601 |
0.374 |
|
| 2017 |
Pérez-Osorio MA, Champagne A, Zacharias M, Rignanese G, Giustino F. Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3 Journal of Physical Chemistry C. 121: 18459-18471. DOI: 10.1021/Acs.Jpcc.7B07121 |
0.395 |
|
| 2017 |
Maier S, Ohno S, Yu G, Kang SD, Chasapis TC, Ha VA, Miller SA, Berthebaud D, Kanatzidis MG, Rignanese G, Hautier G, Snyder GJ, Gascoin F. Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1) Chemistry of Materials. 30: 174-184. DOI: 10.1021/Acs.Chemmater.7B04123 |
0.312 |
|
| 2017 |
Waroquiers D, Gonze X, Rignanese G, Welker-Nieuwoudt C, Rosowski F, Göbel M, Schenk S, Degelmann P, André R, Glaum R, Hautier G. Statistical Analysis of Coordination Environments in Oxides Chemistry of Materials. 29: 8346-8360. DOI: 10.1021/Acs.Chemmater.7B02766 |
0.557 |
|
| 2017 |
Varley JB, Miglio A, Ha V, Setten MJv, Rignanese G, Hautier G. High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide Chemistry of Materials. 29: 2568-2573. DOI: 10.1021/Acs.Chemmater.6B04663 |
0.368 |
|
| 2017 |
Pan Y, Dai X, de Gironcoli S, Gong X, Rignanese G, Zhou A. A parallel orbital-updating based plane-wave basis method for electronic structure calculations Journal of Computational Physics. 348: 482-492. DOI: 10.1016/J.Jcp.2017.07.033 |
0.322 |
|
| 2016 |
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Rignanese GM, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000 |
0.769 |
|
| 2016 |
Ramkumar SP, Gillet Y, Miglio A, van Setten MJ, Gonze X, Rignanese G. First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of
Cu2ZnSnS4 Physical Review B. 94. DOI: 10.1103/Physrevb.94.224302 |
0.572 |
|
| 2016 |
Ha VA, Waroquiers D, Rignanese GM, Hautier G. Influence of the "second gap" on the transparency of transparent conducting oxides: An ab initio study Applied Physics Letters. 108. DOI: 10.1063/1.4950803 |
0.359 |
|
| 2016 |
Tang R, Nie Y, Kawasaki JK, Kuo DY, Petretto G, Hautier G, Rignanese GM, Shen KM, Schlom DG, Suntivich J. Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy Journal of Materials Chemistry A. 4: 6831-6836. DOI: 10.1039/C5Ta09530A |
0.34 |
|
| 2016 |
Bhatia A, Hautier G, Nilgianskul T, Miglio A, Sun J, Kim HJ, Kim KH, Chen S, Rignanese GM, Gonze X, Suntivich J. High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening Chemistry of Materials. 28: 30-34. DOI: 10.1021/Acs.Chemmater.5B03794 |
0.6 |
|
| 2016 |
Gonze X, Jollet F, Abreu Araujo F, Adams D, Amadon B, Applencourt T, Audouze C, Beuken JM, Bieder J, Bokhanchuk A, Bousquet E, Bruneval F, Caliste D, Côté M, Dahm F, ... ... Rignanese GM, et al. Recent developments in the ABINIT software package Computer Physics Communications. DOI: 10.1016/J.Cpc.2016.04.003 |
0.588 |
|
| 2015 |
Rangel T, Rignanese GM, Olevano V. Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis? Beilstein Journal of Nanotechnology. 6: 1247-59. PMID 26171300 DOI: 10.3762/Bjnano.6.128 |
0.348 |
|
| 2015 |
Bilc DI, Hautier G, Waroquiers D, Rignanese GM, Ghosez P. Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. Physical Review Letters. 114: 136601. PMID 25884131 DOI: 10.1103/Physrevlett.114.136601 |
0.375 |
|
| 2015 |
Dardenne N, Blase X, Hautier G, Charlier JC, Rignanese GM. Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries Journal of Physical Chemistry C. 119: 23373-23378. DOI: 10.1021/Acs.Jpcc.5B07886 |
0.367 |
|
| 2015 |
Jain A, Ong SP, Chen W, Medasani B, Qu X, Kocher M, Brafman M, Petretto G, Rignanese GM, Hautier G, Gunter D, Persson KA. FireWorks: A dynamic workflow system designed for high-throughput applications Concurrency Computation. DOI: 10.1002/Cpe.3505 |
0.319 |
|
| 2014 |
He L, Liu F, Hautier G, Oliveira MJT, Marques MAL, Vila FD, Rehr JJ, Rignanese GM, Zhou A. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.064305 |
0.466 |
|
| 2014 |
Shaltaf R, Juwhari HK, Hamad B, Khalifeh J, Rignanese G, Gonze X. Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles Journal of Applied Physics. 115: 074103. DOI: 10.1063/1.4866357 |
0.635 |
|
| 2014 |
Hautier G, Miglio A, Waroquiers D, Rignanese G, Gonze X. How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis Chemistry of Materials. 26: 5447-5458. DOI: 10.1021/Cm404079A |
0.568 |
|
| 2014 |
Miglio A, Saniz R, Waroquiers D, Stankovski M, Giantomassi M, Hautier G, Rignanese G, Gonze X. Computed electronic and optical properties of SnO2 under compressive stress Optical Materials. 38: 161-166. DOI: 10.1016/J.Optmat.2014.10.017 |
0.591 |
|
| 2013 |
Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X. Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nature Communications. 4: 2292. PMID 23939205 DOI: 10.1038/Ncomms3292 |
0.557 |
|
| 2013 |
Da Pieve F, Di Matteo S, Rangel T, Giantomassi M, Lamoen D, Rignanese GM, Gonze X. Origin of magnetism and quasiparticles properties in Cr-doped TiO2. Physical Review Letters. 110: 136402. PMID 23581348 DOI: 10.1103/Physrevlett.110.136402 |
0.514 |
|
| 2013 |
Espejo C, Rangel T, Romero AH, Gonze X, Rignanese G. Band structure tunability in MoS2under interlayer compression: A DFT andGWstudy Physical Review B. 87. DOI: 10.1103/Physrevb.87.245114 |
0.611 |
|
| 2013 |
Waroquiers D, Lherbier A, Miglio A, Stankovski M, Poncé S, Oliveira MJT, Giantomassi M, Rignanese G, Gonze X. Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory Physical Review B. 87. DOI: 10.1103/Physrevb.87.075121 |
0.614 |
|
| 2013 |
Bautista-Hernández A, Rangel T, Romero AH, Rignanese G, Salazar-Villanueva M, Chigo-Anota E. Structural and vibrational stability ofMandZphases of silicon and germanium from first principles Journal of Applied Physics. 113: 193504. DOI: 10.1063/1.4804668 |
0.464 |
|
| 2013 |
Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X. Identification and design principles of low hole effective mass p-type transparent conducting oxides Nature Communications. 4. DOI: 10.1038/ncomms3292 |
0.471 |
|
| 2012 |
Miglio A, Waroquiers D, Antonius G, Giantomassi M, Stankovski M, Côté M, Gonze X, Rignanese G-. Effects of plasmon pole models on the G0W0 electronic structure of various oxides The European Physical Journal B. 85. DOI: 10.1140/Epjb/E2012-30121-4 |
0.641 |
|
| 2012 |
Rangel T, Kecik D, Trevisanutto PE, Rignanese G, Swygenhoven HV, Olevano V. Band structure of gold from many-body perturbation theory Physical Review B. 86: 125125. DOI: 10.1103/Physrevb.86.125125 |
0.385 |
|
| 2012 |
Caddeo C, Malloci G, Rignanese G, Colombo L, Mattoni A. Electronic Properties of Hybrid Zinc Oxide–Oligothiophene Nanostructures Journal of Physical Chemistry C. 116: 8174-8180. DOI: 10.1021/Jp212283Z |
0.357 |
|
| 2011 |
Stankovski M, Antonius G, Waroquiers D, Miglio A, Dixit H, Sankaran K, Giantomassi M, Gonze X, Côté M, Rignanese GM. G0W0 band gap of ZnO: Effects of plasmon-pole models Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.241201 |
0.584 |
|
| 2011 |
Rangel T, Ferretti A, Trevisanutto PE, Olevano V, Rignanese G. Transport properties of molecular junctions from many-body perturbation theory Physical Review B. 84: 45426. DOI: 10.1103/Physrevb.84.045426 |
0.421 |
|
| 2011 |
Peelaers H, Partoens B, Giantomassi M, Rangel T, Goossens E, Rignanese G, Gonze X, Peeters FM. Convergence of quasiparticle band structures of Si and Ge nanowires in theGWapproximation and the validity of scissor shifts Physical Review B. 83. DOI: 10.1103/Physrevb.83.045306 |
0.618 |
|
| 2011 |
Giantomassi M, Stankovski M, Shaltaf R, Grüning M, Bruneval F, Rinke P, Rignanese G. Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications Physica Status Solidi (B). 248: 275-289. DOI: 10.1002/Pssb.201046094 |
0.427 |
|
| 2010 |
Grüning M, Shaltaf R, Rignanese G. Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si Physical Review B. 81: 35330. DOI: 10.1103/Physrevb.81.035330 |
0.479 |
|
| 2010 |
Sankaran K, Pourtois G, Degraeve R, Zahid MB, Rignanese GM, Van Houdt J. First-principles modeling of intrinsic and extrinsic defects in γ -Al2 O3 Applied Physics Letters. 97. DOI: 10.1063/1.3507385 |
0.376 |
|
| 2009 |
Shaltaf R, Rangel T, Grüning M, Gonze X, Rignanese G, Hamann DR. Electronic properties of zircon and hafnon from many-body perturbation theory Physical Review B. 79. DOI: 10.1103/Physrevb.79.195101 |
0.636 |
|
| 2009 |
Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, ... ... Rignanese GM, et al. ABINIT: First-principles approach to material and nanosystem properties Computer Physics Communications. 180: 2582-2615. DOI: 10.1016/J.Cpc.2009.07.007 |
0.641 |
|
| 2008 |
Shaltaf R, Rignanese GM, Gonze X, Giustino F, Pasquarello A. Band offsets at the Si/SiO2 interface from many-body perturbation theory. Physical Review Letters. 100: 186401. PMID 18518396 DOI: 10.1103/Physrevlett.100.186401 |
0.617 |
|
| 2008 |
Rignanese GM, Charlier JC. Hypothetical three-dimensional all- sp2 carbon phase Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.125415 |
0.348 |
|
| 2008 |
Bilc DI, Orlando R, Shaltaf R, Rignanese G, Iniguez J, Ghosez P. Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides Physical Review B. 77: 165107. DOI: 10.1103/Physrevb.77.165107 |
0.448 |
|
| 2007 |
Morari C, Rignanese G, Melinte S. Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study Physical Review B. 76. DOI: 10.1103/Physrevb.76.115428 |
0.312 |
|
| 2006 |
Dubois SMM, Rignanese GM, Pardoen T, Charlier JC. Ideal strength of silicon: An ab initio study Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.235203 |
0.395 |
|
| 2005 |
Connétable D, Rignanese GM, Charlier JC, Blase X. Room temperature peierls distortion in small diameter nanotubes. Physical Review Letters. 94: 015503. PMID 15698095 DOI: 10.1103/Physrevlett.94.015503 |
0.316 |
|
| 2005 |
Gonze X, Rignanese GM, Verstraete M, Beuken JM, Pouillon Y, Caracas R, Jollet F, Torrent M, Zerah G, Mikami M, Ghosez P, Veithen M, Raty JY, Olevano V, Bruneval F, et al. A brief introduction to the ABINIT software package Zeitschrift Fur Kristallographie. 220: 558-562. DOI: 10.1524/Zkri.220.5.558.65066 |
0.57 |
|
| 2005 |
Gonze X, Rignanese G, Caracas R. First-principle studies of the lattice dynamics of crystals, and related properties Zeitschrift FüR Kristallographie - Crystalline Materials. 220. DOI: 10.1524/Zkri.220.5.458.65077 |
0.63 |
|
| 2005 |
Rignanese G. Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-κ candidates: the contribution of density-functional theory Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/7/R03 |
0.405 |
|
| 2005 |
Rignanese G, Pasquarello A. Modelling of dielectric constants of amorphous Zr silicates Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/005 |
0.314 |
|
| 2005 |
Rignanese G, Rocquefelte X, Gonze X, Pasquarello A. Erratum: Titanium oxides and silicates as high-? dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello International Journal of Quantum Chemistry. 103: 354-354. DOI: 10.1002/Qua.20643 |
0.456 |
|
| 2005 |
Rignanese G, Rocquefelte X, Gonze X, Pasquarello A. Titanium oxides and silicates as high-κ dielectrics: A first-principles investigation International Journal of Quantum Chemistry. 101: 793-801. DOI: 10.1002/Qua.20339 |
0.609 |
|
| 2004 |
Rignanese G, Gonze X, Pasquarello A. Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon [Phys. Rev. B63, 104305 (2001)] Physical Review B. 70. DOI: 10.1103/Physrevb.70.099904 |
0.523 |
|
| 2004 |
Rignanese G, Gonze X, Jun G, Cho K, Pasquarello A. Erratum: First-principles investigation of high-κdielectrics: Comparison between the silicates and oxides of hafnium and zirconium [Phys. Rev. B69, 184301 (2004)] Physical Review B. 70. DOI: 10.1103/Physrevb.70.099903 |
0.474 |
|
| 2004 |
Rignanese G, Gonze X, Jun G, Cho K, Pasquarello A. First-principles investigation of high-κdielectrics: Comparison between the silicates and oxides of hafnium and zirconium Physical Review B. 69. DOI: 10.1103/Physrevb.69.184301 |
0.579 |
|
| 2004 |
Rignanese G, Charlier J, Gonze X. First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface Phys. Chem. Chem. Phys.. 6: 1920-1925. DOI: 10.1039/B311842H |
0.507 |
|
| 2004 |
Rocquefelte X, Rignanese GM, Meunier V, Terrones H, Terrenes M, Charlier JC. How to identify haeckelite structures: A theoretical study of their electronic and vibrational properties Nano Letters. 4: 805-810. DOI: 10.1021/Nl049879X |
0.407 |
|
| 2003 |
Connétable D, Timoshevskii V, Masenelli B, Beille J, Marcus J, Barbara B, Saitta AM, Rignanese GM, Mélinon P, Yamanaka S, Blase X. Superconductivity in doped sp3 semiconductors: the case of the clathrates. Physical Review Letters. 91: 247001. PMID 14683147 DOI: 10.1103/Physrevlett.91.247001 |
0.438 |
|
| 2002 |
Rignanese GM, Detraux F, Gonze X, Bongiorno A, Pasquarello A. Dielectric constants of Zr silicates: a first-principles study. Physical Review Letters. 89: 117601. PMID 12225168 DOI: 10.1103/Physrevlett.89.117601 |
0.576 |
|
| 2002 |
Rignanese G, Charlier J, Gonze X. First-principles study of vibrational and dielectric properties ofC3N4polymorphs Physical Review B. 66. DOI: 10.1103/Physrevb.66.205416 |
0.593 |
|
| 2002 |
Li J, Rignanese G, Chang EK, Blase X, Louie SG. GWstudy of the metal-insulator transition of bcc hydrogen Physical Review B. 66. DOI: 10.1103/Physrevb.66.035102 |
0.302 |
|
| 2002 |
Gonze X, Beuken J, Caracas R, Detraux F, Fuchs M, Rignanese G, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J, et al. First-principles computation of material properties: the ABINIT software project Computational Materials Science. 25: 478-492. DOI: 10.1016/S0927-0256(02)00325-7 |
0.571 |
|
| 2001 |
Charlier JC, Rignanese GM. Electronic structure of carbon nanocones. Physical Review Letters. 86: 5970-3. PMID 11415406 DOI: 10.1103/Physrevlett.86.5970 |
0.339 |
|
| 2001 |
Rignanese GM, Blase X, Louie SG. Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)- (2 x 1) surface. Physical Review Letters. 86: 2110-3. PMID 11289867 DOI: 10.1103/Physrevlett.86.2110 |
0.359 |
|
| 2001 |
Rignanese G, Detraux F, Gonze X, Pasquarello A. First-principles study of dynamical and dielectric properties of tetragonal zirconia Physical Review B. 64. DOI: 10.1103/Physrevb.64.134301 |
0.626 |
|
| 2001 |
Rignanese G, Gonze X, Pasquarello A. First-principles study of structural, electronic, dynamical, and dielectric properties of zircon Physical Review B. 63. DOI: 10.1103/Physrevb.63.104305 |
0.652 |
|
| 2001 |
Rignanese G, Pasquarello A. Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts Physical Review B. 63: 75307. DOI: 10.1103/Physrevb.63.075307 |
0.316 |
|
| 2000 |
Rignanese GM, De Vita A, Charlier JC, Gonze X, Car R. First-principles molecular-dynamics study of the (0001) α-quartz surface Physical Review B - Condensed Matter and Materials Physics. 61: 13250-13255. |
0.43 |
|
| 1998 |
Travaly Y, Bertrand P, Rignanese G, Gonze X. Theoretical Modeling of the Nucleation and Growth of Aluminium Films Thermally Evaporated onto Poly(ethylene terephthalate) Substrate The Journal of Adhesion. 66: 339-355. DOI: 10.1080/00218469808009973 |
0.552 |
|
| 1997 |
Rignanese GM, Pasquarello A, Charlier JC, Gonze X, Car R. Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure Physical Review Letters. 79: 5174-5177. DOI: 10.1103/Physrevlett.79.5174 |
0.558 |
|
| 1996 |
Rignanese G, Michenaud J, Gonze X. Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon Physical Review B. 53: 4488-4497. PMID 9984004 DOI: 10.1103/Physrevb.53.4488 |
0.553 |
|
| 1995 |
Rignanese G, Ghosez P, Charlier J, Michenaud J, Gonze X. Scaling hypothesis for corrections to total energy and stress in plane-wave-based ab initio calculations. Physical Review. B, Condensed Matter. 52: 8160-8178. PMID 9979814 DOI: 10.1103/Physrevb.52.8160 |
0.562 |
|
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