| Polarizable density embedding: A solution to the electron spill-out problem in multiscale modeling P Reinholdt, J Kongsted, JMH Olsen The Journal of Physical Chemistry Letters 8 (23), 5949-5958, 2017 | 70 | 2017 |
| Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ... The Journal of chemical physics 152 (21), 2020 | 66 | 2020 |
| Response properties of embedded molecules through the polarizable embedding model C Steinmann, P Reinholdt, MS Nørby, J Kongsted, JMH Olsen International Journal of Quantum Chemistry 119 (1), e25717, 2019 | 56 | 2019 |
| Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials A Marefat Khah, P Reinholdt, JMH Olsen, J Kongsted, C Hattig Journal of Chemical Theory and Computation 16 (3), 1373-1381, 2020 | 46 | 2020 |
| Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties M Hornum, MW Mulberg, M Szomek, P Reinholdt, JR Brewer, D Wüstner, ... The Journal of Organic Chemistry 86 (2), 1471-1488, 2020 | 35 | 2020 |
| Polarizable embedding combined with the algebraic diagrammatic construction: Tackling excited states in biomolecular systems M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018 | 32 | 2018 |
| CPPE: An open-source C++ and Python library for polarizable embedding M Scheurer, P Reinholdt, ER Kjellgren, JM Haugaard Olsen, A Dreuw, ... Journal of Chemical Theory and Computation 15 (11), 6154-6163, 2019 | 30 | 2019 |
| Discovery of a Potent Adenine–Benzyltriazolo–Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA CV Heidtmann, F Voukia, LN Hansen, SH Sørensen, B Urlund, S Nielsen, ... Journal of Medicinal Chemistry 63 (24), 15693-15708, 2020 | 22 | 2020 |
| One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues M Hornum, P Reinholdt, JK Zarę ba, BB Jensen, D Wüstner, M Samoć, ... Photochemical & Photobiological Sciences 19, 1382-1391, 2020 | 19 | 2020 |
| Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein D Petersen, P Reinholdt, M Szomek, SK Hansen, V Poongavanam, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1862 (2), 183063, 2020 | 16 | 2020 |
| Cost-effective potential for accurate polarizable embedding calculations in protein environments P Reinholdt, ER Kjellgren, C Steinmann, JMH Olsen Journal of Chemical Theory and Computation 16 (2), 1162-1174, 2019 | 16 | 2019 |
| Natamycin sequesters ergosterol and interferes with substrate transport by the lysine transporter Lyp1 from yeast M Szomek, P Reinholdt, HL Walther, HA Scheidt, P Müller, S Obermaier, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1864 (11), 184012, 2022 | 14 | 2022 |
| Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster … P Reinholdt, ML Vidal, J Kongsted, M Iannuzzi, S Coriani, M Odelius The Journal of Physical Chemistry Letters 12 (36), 8865-8871, 2021 | 14 | 2021 |
| Fast approximate but accurate QM/MM interactions for polarizable embedding P Reinholdt, J Kongsted, F Lipparini Journal of Chemical theory and Computation 18 (1), 344-356, 2021 | 13 | 2021 |
| Direct observation of nystatin binding to the plasma membrane of living cells M Szomek, P Reinholdt, D Petersen, A Caci, J Kongsted, D Wüstner Biochimica et Biophysica Acta (BBA)-Biomembranes 1863 (2), 183528, 2021 | 13 | 2021 |
| Modeling of magnetic circular dichroism and UV/Vis absorption spectra using fluctuating charges or polarizable embedding within a resonant-convergent response theory formalism P Reinholdt, MS Nørby, J Kongsted Journal of Chemical Theory and Computation 14 (12), 6391-6404, 2018 | 13 | 2018 |
| 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 | 12 | 2020 |
| Efficient open-source implementations of linear-scaling polarizable embedding: Use octrees to save the trees M Scheurer, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation 17 (6), 3445-3454, 2021 | 11 | 2021 |
| Mechanistic insight into lipid binding to yeast Niemann Pick Type C2 protein L Moesgaard, D Petersen, M Szomek, P Reinholdt, MBL Winkler, ... Biochemistry 59 (45), 4407-4420, 2020 | 11 | 2020 |
| Which options exist for NISQ-friendly linear response formulations? KM Ziems, ER Kjellgren, P Reinholdt, PWK Jensen, SPA Sauer, ... Journal of Chemical Theory and Computation 20 (9), 3551-3565, 2024 | 10 | 2024 |
Jacob KongstedUniverity of Southern DenmarkVerified email at sdu.dk
