| 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 | 62 | 2020 |
| Importance of accurate structures for quantum chemistry embedding methods: Which strategy is better? ER Kjellgren, JM Haugaard Olsen, J Kongsted Journal of Chemical Theory and Computation 14 (8), 4309-4319, 2018 | 29 | 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 | 28 | 2019 |
| 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 |
| Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations ER Kjellgren, ED Hedegård, HJA Jensen The Journal of Chemical Physics 151 (12), 2019 | 9 | 2019 |
| A comparative study of binding affinities for 6, 7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method ER Kjellgren, OES Glue, P Reinholdt, JE Meyer, J Kongsted, ... Journal of Molecular Graphics and Modelling 61, 44-52, 2015 | 7 | 2015 |
| 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 | 4 | 2024 |
| 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 | 4 | 2024 |
| 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 | 4 | 2022 |
| Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes ER Kjellgren, HJA Jensen The Journal of Chemical Physics 155 (8), 2021 | 4 | 2021 |
| Subspace methods for the simulation of molecular response properties on a quantum computer P Reinholdt, ER Kjellgren, JH Fuglsbjerg, KM Ziems, S Coriani, ... Journal of Chemical Theory and Computation 20 (9), 3729-3740, 2024 | 2 | 2024 |
| The variational quantum eigensolver self-consistent field method within a polarizable embedded framework ER Kjellgren, P Reinholdt, A Fitzpatrick, WN Talarico, PWK Jensen, ... The Journal of Chemical Physics 160 (12), 2024 | 2 | 2024 |
| Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators D Nagy, P Reinholdt, PWK Jensen, ER Kjellgren, KM Ziems, A Fitzpatrick, ... The Journal of Physical Chemistry A, 2024 | | 2024 |
| Divergences in classical and quantum linear response and equation of motion formulations ER Kjellgren, P Reinholdt, KM Ziems, S Sauer, S Coriani, J Kongsted arXiv preprint arXiv:2406.17141, 2024 | | 2024 |
| Divergences in classical and quantum linear response and equation of motion formulations E Rosendahl Kjellgren, P Reinholdt, KM Ziems, S Sauer, S Coriani, ... arXiv e-prints, arXiv: 2406.17141, 2024 | | 2024 |
| Reduced density matrix formulation of quantum linear response TJ von Buchwald, KM Ziems, ER Kjellgren, SPA Sauer, J Kongsted, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Reduced density matrix formulation of quantum linear response T Juncker von Buchwald, KM Ziems, E Rosendahl Kjellgren, S Sauer, ... arXiv e-prints, arXiv: 2404.16586, 2024 | | 2024 |
| The variational quantum eigensolver self-consistent field method within a polarizable embedded framework E Rosendahl Kjellgren, P Reinholdt, A Fitzpatrick, WN Talarico, ... arXiv e-prints, arXiv: 2312.01926, 2023 | | 2023 |
| Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods E Kjellgren | | 2022 |
Jacob KongstedUniverity of Southern Denmark在 sdu.dk 的电子邮件经过验证
