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Matteo De Santis
Matteo De Santis
Lille 1
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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
292020
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
232018
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
192020
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
152020
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
152019
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
142018
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
132020
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
72022
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
42022
Bertha and pybertha: State of the art for full four-component Dirac-Kohn-Sham calculations
I Foster
Parallel Computing: Technology Trends 36, 354, 2020
42020
Relativistic quantum chemistry involving heavy atoms
M De Santis, L Belapassi, F Tarantelli, L Storchi
Rendiconti Lincei. Scienze Fisiche e Naturali 29, 209-217, 2018
42018
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
32020
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
K Focke, M De Santis, M Wolter, V Vallet, ASP Gomes, M Olejniczak, ...
arXiv preprint arXiv:2401.17925, 2024
2024
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
M De Santis, M Pavanello, V Vallet, ASP Gomes
arXiv preprint arXiv:2401.14548, 2024
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
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
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