| 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 | 76 | 2020 |
| 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 | 75 | 2017 |
| 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 | 60 | 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 | 58 | 2019 |
| 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 Wustner, ... The Journal of Organic Chemistry 86 (2), 1471-1488, 2020 | 44 | 2020 |
| 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 | 34 | 2019 |
| 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 | 34 | 2018 |
| 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 | 27 | 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 (10), 1382-1391, 2020 | 23 | 2020 |
| 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 | 21 | 2021 |
| 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 | 20 | 2022 |
| 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 | 19 | 2019 |
| Quantum equation of motion with orbital optimization for computing molecular properties in near-term quantum computing PWK Jensen, ER Kjellgren, P Reinholdt, KM Ziems, S Coriani, J Kongsted, ... Journal of Chemical Theory and Computation 20 (9), 3613-3625, 2024 | 18 | 2024 |
| 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 | 18 | 2021 |
| Critical Limitations in Quantum-Selected Configuration Interaction Methods P Reinholdt, KM Ziems, ER Kjellgren, S Coriani, S Sauer, J Kongsted arXiv preprint arXiv:2501.07231, 2025 | 17* | 2025 |
| 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 | 17 | 2024 |
| The importance of solvent effects in calculations of NMR coupling constants at the doubles corrected higher random-phase approximation LM Jessen, P Reinholdt, J Kongsted, SPA Sauer Magnetochemistry 9 (4), 102, 2023 | 17 | 2023 |
| 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 | 17 | 2021 |
| 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 | 17 | 2020 |
| Natamycin interferes with ergosterol-dependent lipid phases in model membranes V Akkerman, HA Scheidt, P Reinholdt, M Bashawat, M Szomek, ... BBA advances 4, 100102, 2023 | 15 | 2023 |
Jacob KongstedUniverity of Southern DenmarkVerified email at sdu.dk
