| First-principles computation of material properties: the ABINIT software project X Gonze, JM Beuken, R Caracas, F Detraux, M Fuchs, GM Rignanese, ... Computational Materials Science 25 (3), 478-492, 2002 | 3623 | 2002 |
| ABINIT: First-principles approach to material and nanosystem properties X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ... Computer Physics Communications 180 (12), 2582-2615, 2009 | 2909 | 2009 |
| A brief introduction to the ABINIT software package X Gonze Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005 | 1554* | 2005 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1268* | 2016 |
| The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table MJ van Setten, M Giantomassi, E Bousquet, MJ Verstraete, DR Hamann, ... Computer Physics Communications 226, 39-54, 2018 | 1022 | 2018 |
| Recent developments in the ABINIT software package X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ... Computer Physics Communications 205, 106-131, 2016 | 753 | 2016 |
| Identification and design principles of low hole effective mass p-type transparent conducting oxides G Hautier, A Miglio, G Ceder, GM Rignanese, X Gonze Nature communications 4 (1), 2292, 2013 | 623 | 2013 |
| FireWorks: a dynamic workflow system designed for high‐throughput applications A Jain, SP Ong, W Chen, B Medasani, X Qu, M Kocher, M Brafman, ... Concurrency and Computation: Practice and Experience 27 (17), 5037-5059, 2015 | 489 | 2015 |
| Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides DI Bilc, R Orlando, R Shaltaf, GM Rignanese, J Íńiguez, P Ghosez Physical Review B 77 (16), 165107, 2008 | 416 | 2008 |
| The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ... Computer Physics Communications 248, 107042, 2020 | 398 | 2020 |
| Electronic structure of carbon nanocones JC Charlier, GM Rignanese Physical Review Letters 86 (26), 5970, 2001 | 211 | 2001 |
| Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations L He, F Liu, G Hautier, MJT Oliveira, MAL Marques, FD Vila, JJ Rehr, ... Physical Review B 89 (6), 064305, 2014 | 202 | 2014 |
| Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states DI Bilc, G Hautier, D Waroquiers, GM Rignanese, P Ghosez Physical review letters 114 (13), 136601, 2015 | 190 | 2015 |
| ABINIT: Overview and focus on selected capabilities AH Romero, DC Allan, B Amadon, G Antonius, T Applencourt, L Baguet, ... The Journal of chemical physics 152 (12), 2020 | 186 | 2020 |
| Band Offsets at the Interface from Many-Body Perturbation Theory R Shaltaf, GM Rignanese, X Gonze, F Giustino, A Pasquarello Physical review letters 100 (18), 186401, 2008 | 179 | 2008 |
| Superconductivity in Doped s p 3 Semiconductors: The Case of the Clathrates D Connétable, V Timoshevskii, B Masenelli, J Beille, J Marcus, B Barbara, ... Physical review letters 91 (24), 247001, 2003 | 169 | 2003 |
| First-principles investigation of high- dielectrics: Comparison between the silicates and oxides of hafnium and zirconium GM Rignanese, X Gonze, G Jun, K Cho, A Pasquarello Physical Review B 69 (18), 184301, 2004 | 168 | 2004 |
| First-principles molecular-dynamics study of the (0001) surface GM Rignanese, A De Vita, JC Charlier, X Gonze, R Car Physical Review B 61 (19), 13250, 2000 | 168 | 2000 |
| Room temperature Peierls distortion in small diameter nanotubes D Connétable, GM Rignanese, JC Charlier, X Blase Physical review letters 94 (1), 015503, 2005 | 167 | 2005 |
| Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure GM Rignanese, A Pasquarello, JC Charlier, X Gonze, R Car Physical review letters 79 (25), 5174, 1997 | 163 | 1997 |
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Verified email at uclouvain.be
