Polarizable density embedding for large biomolecular systems P Reinholdt, FK Jørgensen, J Kongsted, JMH Olsen Journal of Chemical theory and Computation 16 (10), 5999-6006, 2020 | 11 | 2020 |
Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals FK Jørgensen, ER Kjellgren, HJA Jensen, ED Hedegård The Journal of Chemical Physics 157 (16), 2022 | 2 | 2022 |
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model FK Jørgensen, P Reinholdt, ED Hedegard, J Kongsted Journal of Chemical Theory and Computation 18 (12), 7384-7393, 2022 | 1 | 2022 |
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems ED Larsson, FK Jørgensen, P Reinholdt, ED Hedegård, J Kongsted Journal of Chemical Theory and Computation, 2024 | | 2024 |
Supporting Information for: Polarizable Density Embedding for Large Biomolecular Systems P Reinholdt, FK Jørgensen, J Kongsted, JMH Olsen | | |