| 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 | 157 | 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 | 66 | 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 | 47 | 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 | 45 | 2018 |
| 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 | 42 | 2019 |
| 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 | 40 | 2020 |
| 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 | 39 | 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 | 32 | 2018 |
| Adiabatic connection in spin-current density functional theory JK Desmarais, JP Flament, A Erba Physical Review B 102 (23), 235118, 2020 | 29 | 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 | 29 | 2019 |
| 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 |
| 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 | 23 | 2018 |
| Spin current density functional theory of Weyl semimetals F Bodo, JK Desmarais, A Erba Physical Review B 105 (12), 125108, 2022 | 20 | 2022 |
| 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 |
| 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 | 18 | 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 | 13 | 2019 |
| 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 | 12 | 2021 |
| Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride A Cossard, S Casassa, C Gatti, JK Desmarais, A Erba Molecules 26 (14), 4227, 2021 | 12 | 2021 |
| 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 | 10 | 2022 |
| Mechanisms for pressure-induced isostructural phase transitions in EuO JK Desmarais, A Erba, Y Pan, B Civalleri, JS Tse Physical Review Letters 126 (19), 196404, 2021 | 9 | 2021 |