| BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework L Belpassi, M De Santis, HM Quiney, F Tarantelli, L Storchi The Journal of Chemical Physics 152 (16), 2020 | 30 | 2020 |
| Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework M De Santis, S Rampino, HM Quiney, L Belpassi, L Storchi Journal of chemical theory and computation 14 (3), 1286-1296, 2018 | 23 | 2018 |
| PyBERTHART: A relativistic real-time four-component TDDFT implementation using prototyping techniques based on python M De Santis, L Storchi, L Belpassi, HM Quiney, F Tarantelli Journal of Chemical Theory and Computation 16 (4), 2410-2429, 2020 | 20 | 2020 |
| Environmental effects with frozen-density embedding in real-time time-dependent density functional theory using localized basis functions M De Santis, L Belpassi, CR Jacob, A Severo Pereira Gomes, F Tarantelli, ... Journal of chemical theory and computation 16 (9), 5695-5711, 2020 | 18 | 2020 |
| The chemical bond and s–d hybridization in coinage metal (I) cyanides M De Santis, S Rampino, L Storchi, L Belpassi, F Tarantelli Inorganic Chemistry 58 (17), 11716-11729, 2019 | 17 | 2019 |
| Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine E Rossi, M De Santis, D Sorbelli, L Storchi, L Belpassi, P Belanzoni Physical Chemistry Chemical Physics 22 (4), 1897-1910, 2020 | 16 | 2020 |
| Cooperative role of halogen and hydrogen bonding in the stabilization of water adducts with apolar molecules M De Santis, F Nunzi, D Cesario, L Belpassi, F Tarantelli, D Cappelletti, ... New Journal of Chemistry 42 (13), 10603-10614, 2018 | 14 | 2018 |
| Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches M De Santis, V Vallet, ASP Gomes Frontiers in Chemistry 10, 823246, 2022 | 8 | 2022 |
| Frozen-density embedding for including environmental effects in the Dirac-Kohn–Sham theory: An implementation based on density fitting and prototyping techniques M De Santis, D Sorbelli, V Vallet, ASP Gomes, L Storchi, L Belpassi Journal of Chemical Theory and Computation 18 (10), 5992-6009, 2022 | 7 | 2022 |
| Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods D Sorbelli, M De Santis, P Belanzoni, L Belpassi The Journal of Physical Chemistry A 124 (50), 10565-10579, 2020 | 4 | 2020 |
| Bertha and pybertha: State of the art for full four-component Dirac-Kohn-Sham calculations L Storchi, M De Santis, L Belpassi Parallel Computing: Technology Trends, 354-363, 2020 | 4 | 2020 |
| Relativistic quantum chemistry involving heavy atoms M De Santis, L Belapassi, F Tarantelli, L Storchi Rendiconti Lincei. Scienze Fisiche e Naturali 29 (2), 209-217, 2018 | 4 | 2018 |
| Interoperable workflows by exchanging grid-based data between quantum-chemical program packages K Focke, M De Santis, M Wolter, JA Martinez B, V Vallet, ... The Journal of Chemical Physics 160 (16), 2024 | 3 | 2024 |
| Solvation effects on halides core spectra with multilevel real-time quantum embedding JA Martinez B, M De Santis, M Pavanello, V Vallet, ... arXiv e-prints, arXiv: 2401.14548, 2024 | 1 | 2024 |
| Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework M De Santis, V Vallet, ASP Gomes, L Belpassi, L Storchi REHE–2020/2022 13th International Conference on Relativistic Effects in …, 2022 | | 2022 |
| Incorporating many-body and environment effects on luminescence and core spectroscopies M De Santis, H Oher, F Réal, ASP Gomes, V Vallet GDR NBODY GENERAL MEETING 2022, 2022 | | 2022 |
| Advanced Computational Strategies in the Dirac-Kohn-Sham Framework: Optical Properties in the Strong Spin-Orbit Coupling Regime and Strong Fields M De Santis | | 2021 |
