CRYSTAL23: a program for computational solid state physics and chemistry A Erba, JK Desmarais, S Casassa, B Civalleri, L Donà, IJ Bush, B Searle, ...
Journal of Chemical Theory and Computation 19 (20), 6891-6932, 2022
62 2022 Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation SM Elgengehi, S El-Taher, MAA Ibrahim, JK Desmarais, KE El-Kelany
Applied Surface Science 507, 145038, 2020
46 2020 Spin localization, magnetic ordering, and electronic properties of strongly correlated sesquioxides (Ln=La, Ce, Pr, Nd) KE El-Kelany, C Ravoux, JK Desmarais, P Cortona, Y Pan, JS Tse, A Erba
Physical Review B 97 (24), 245118, 2018
44 2018 Generalization of the periodic LCAO approach in the CRYSTAL code to g -type orbitals JK Desmarais, A Erba, R Dovesi
Theoretical Chemistry Accounts 137, 1-11, 2018
38 2018 Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects JK Desmarais, JP Flament, A Erba
Physical Review B 101 (23), 235142, 2020
33 2020 Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories JK Desmarais, JP Flament, A Erba
The Journal of chemical physics 151 (7), 2019
31 2019 Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory JK Desmarais, JP Flament, A Erba
The Journal of chemical physics 151 (7), 2019
29 2019 Uptake and speciation of uranium in synthetic gypsum (CaSO4• 2H2O): Applications to radioactive mine tailings J Lin, W Sun, J Desmarais, N Chen, R Feng, P Zhang, D Li, A Lieu, ...
Journal of Environmental Radioactivity 181, 8-17, 2018
28 2018 Characterization of the B-center defect in diamond through the vibrational spectrum: A quantum-mechanical approach S Salustro, AM Ferrari, FS Gentile, JK Desmarais, M Rérat, R Dovesi
The Journal of Physical Chemistry A 122 (2), 594-600, 2018
26 2018 Adiabatic connection in spin-current density functional theory JK Desmarais, JP Flament, A Erba
Physical Review B 102 (23), 235118, 2020
22 2020 Fundamental role of fock exchange in relativistic density functional theory JK Desmarais, JP Flament, A Erba
The Journal of Physical Chemistry Letters 10 (13), 3580-3585, 2019
22 2019 Benzoquinone-bridged heterocyclic zwitterions as building blocks for molecular semiconductors and metals K Lekin, AA Leitch, A Assoud, W Yong, J Desmarais, JS Tse, ...
Inorganic Chemistry 57 (8), 4757-4770, 2018
20 2018 Vibrational spectroscopy of hydrogens in diamond: A quantum mechanical treatment FS Gentile, S Salustro, JK Desmarais, AM Ferrari, P D'Arco, R Dovesi
Physical Chemistry Chemical Physics 20 (17), 11930-11940, 2018
19 2018 Spin current density functional theory of Weyl semimetals F Bodo, JK Desmarais, A Erba
Physical Review B 105 (12), 125108, 2022
17 2022 Charge density analysis of actinide compounds from the quantum theory of atoms in molecules and crystals A Cossard, JK Desmarais, S Casassa, C Gatti, A Erba
The journal of physical chemistry letters 12 (7), 1862-1868, 2021
14 2021 Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method JK Desmarais, A Erba, JP Flament, B Kirtman
Journal of Chemical Theory and Computation 17 (8), 4712-4732, 2021
11 2021 The CeFe11Ti permanent magnet: A closer look at the microstructure of the compound R Martinez-Casado, A Dasmahapatra, MF Sgroi, C Romero-Muñiz, ...
Journal of Physics: Condensed Matter 31 (50), 505505, 2019
11 2019 Mechanisms for pressure-induced isostructural phase transitions in EuO JK Desmarais, A Erba, Y Pan, B Civalleri, ST John
Physical Review Letters 126 (19), 196404, 2021
8 2021 Fast automated airborne electromagnetic data interpretation using parallelized particle swarm optimization JK Desmarais, RJ Spiteri
Computers & Geosciences 109, 268-280, 2017
8 2017 Role of spin currents on electron-electron interaction in the quantum spin Hall phase WP Comaskey, F Bodo, A Erba, JL Mendoza-Cortes, JK Desmarais
Physical Review B 106 (20), L201109, 2022
7 2022