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Erik Kjellgren
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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
592020
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
282018
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
272019
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
152019
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
82019
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
72015
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
22022
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
22021
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, ...
arXiv preprint arXiv:2312.12386, 2023
12023
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
2024
Subspace methods for the simulation of molecular response properties on a quantum computer
P Reinholdt, ER Kjellgren, JH Fuglsbjerg, KM Ziems, S Coriani, S Sauer, ...
arXiv preprint arXiv:2402.12186, 2024
2024
Which options exist for NISQ-friendly linear response formulations?
KM Ziems, ER Kjellgren, P Reinholdt, PWK Jensen, S Sauer, J Kongsted, ...
arXiv preprint arXiv:2312.13937, 2023
2023
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
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–14