| 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 | 3753 | 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 | 3049 | 2009 |
| A brief introduction to the ABINIT software package X Gonze Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005 | 2050* | 2005 |
| 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 | 1558 | 2018 |
| 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 | 1368 | 2016 |
| 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 | 864 | 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 | 759 | 2013 |
| 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 | 610 | 2020 |
| 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 | 573 | 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 Íñiguez, P Ghosez Physical Review B—Condensed Matter and Materials Physics 77 (16), 165107, 2008 | 443 | 2008 |
| First-principle studies of the lattice dynamics of crystals, and related properties X Gonze, GM Rignanese, R Caracas Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 458-472, 2005 | 355 | 2005 |
| 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 | 271 | 2020 |
| 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 | 229 | 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 | 222 | 2015 |
| Electronic structure of carbon nanocones JC Charlier, GM Rignanese Physical Review Letters 86 (26), 5970, 2001 | 221 | 2001 |
| An ab initio electronic transport database for inorganic materials F Ricci, W Chen, U Aydemir, GJ Snyder, GM Rignanese, A Jain, G Hautier Scientific data 4 (1), 1-13, 2017 | 213 | 2017 |
| 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 | 196 | 1997 |
| High-throughput density-functional perturbation theory phonons for inorganic materials G Petretto, S Dwaraknath, H PC Miranda, D Winston, M Giantomassi, ... Scientific data 5 (1), 1-12, 2018 | 188 | 2018 |
| 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 | 187 | 2008 |
| Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization G Wan, JW Freeland, J Kloppenburg, G Petretto, JN Nelson, DY Kuo, ... Science advances 7 (2), eabc7323, 2021 | 181 | 2021 |
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Verified email at uclouvain.be
