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
877 2016 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
639 2020 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
286 2020 Localization of lattice dynamics in low-angle twisted bilayer graphene AC Gadelha, DAA Ohlberg, C Rabelo, EGS Neto, TL Vasconcelos, ...
Nature 590 (7846), 405-409, 2021
199 2021 Interatomic force constants including the DFT-D dispersion contribution B Van Troeye, M Torrent, X Gonze
Physical Review B 93 (14), 144304, 2016
70 2016 Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides NA Pike, B Van Troeye, A Dewandre, G Petretto, X Gonze, GM Rignanese, ...
Phys. Rev. B 95, 201106(R), 2017
49 2017 Machine-learning models for Raman spectra analysis of twisted bilayer graphene N Sheremetyeva, M Lamparski, C Daniels, B Van Troeye, V Meunier
Carbon 169, 455-464, 2020
45 2020 Soliton signature in the phonon spectrum of twisted bilayer graphene M Lamparski, B Van Troeye, V Meunier
2D Materials 7 (2), 025050, 2020
43 2020 Vibrational and dielectric properties of the bulk transition metal dichalcogenides NA Pike, A Dewandre, B Van Troeye, X Gonze, MJ Verstraete
Physical Review Materials 2, 063608, 2018
36 2018 Electronic localization in small-angle twisted bilayer graphene VH Nguyen, D Paszko, M Lamparski, B Van Troeye, V Meunier, ...
2D Materials 8 (3), 035046, 2021
29 2021 Dilute Rhenium Doping and its Impact on Defects in MoS2 R Torsi, KT Munson, R Pendurthi, E Marques, B Van Troeye, L Huberich, ...
ACS nano 17 (16), 15629-15640, 2023
27 2023 Lithiation properties of A Lherbier, G Vander Marcken, B Van Troeye, AR Botello-Méndez, ...
Physical Review Materials 2 (8), 085408, 2018
24 2018 Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures B Van Troeye, A Lherbier, JC Charlier, X Gonze
Physical Review Materials 2, 074001, 2018
22 2018 First-principle study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties B Van Troeye, MJ van Setten, M Giantomassi, M Torrent, GM Rignanese, ...
Physical Review B 95 (2), 024112, 2017
20 2017 First-principles characterization of the electronic and optical properties of hexagonal LiIO3 B Van Troeye, Y Gillet, S Poncé, X Gonze
Optical Materials 36 (9), 1494-1501, 2014
17 2014 Vibrational and dielectric properties of monolayer transition metal dichalcogenides NA Pike, A Dewandre, B Van Troeye, X Gonze, MJ Verstraete
Physical Review Materials 3 (7), 074009, 2019
15 2019 First-principles investigation of thickness-dependent electrical resistivity for low-dimensional interconnects B Van Troeye, K Sankaran, Z Tokei, C Adelmann, G Pourtois
Physical Review B 108 (12), 125117, 2023
11 2023 Lattice dynamics localization in low-angle twisted bilayer graphene AC Gadelha, DAA Ohlberg, C Rabelo, EGS Neto, TL Vasconcelos, ...
arXiv preprint arXiv:2006.09482, 2020
8 2020 Selecting alternative metals for advanced interconnects JP Soulié, K Sankaran, B Van Troeye, A Leśniewska, O Varela Pedreira, ...
Journal of Applied Physics 136 (17), 2024
7 2024 Roadmap on methods and software for electronic structure based simulations in chemistry and materials V Blum, R Asahi, J Autschbach, C Bannwarth, G Bihlmayer, S Blügel, ...
Electronic Structure, 2024
6 2024