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Erik Kjellgren
Erik Kjellgren
SDU
sdu.dk üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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), 214115, 2020
362020
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
202018
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
152019
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
72019
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), 124113, 2019
62019
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
42015
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), 084102, 2021
12021
Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods
E Kjellgren
2021
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Makaleler 1–8