Toward accurate hydrogen bonds by scalable quantum Monte Carlo M Dubecky, P Jurecka, L Mitas, M Ditte, R Fanta Journal of Chemical Theory and Computation 15 (6), 3552-3557, 2019 | 13 | 2019 |
Fractional Charge by Fixed-Node Diffusion Monte Carlo Method M Ditte, M Dubecký Physical Review Letters 123 (15), 156402, 2019 | 6 | 2019 |
Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators M Ditte, M Barborini, LM Sandonas, A Tkatchenko Physical Review Letters 131 (22), 228001, 2023 | 4 | 2023 |
Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental‐Theoretical Joint Study L Groslambert, Y Cornaton, M Ditte, E Aubert, P Pale, A Tkatchenko, ... Chemistry–A European Journal 30 (7), e202302933, 2024 | 1 | 2024 |
Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers M Ditte, M Barborini, A Tkatchenko The Journal of Chemical Physics 160 (9), 094309, 2024 | | 2024 |