Erik Kjellgren

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7 Tidsskriftartikel
1 Ph.d.-afhandling

Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods
Kjellgren, E., 11. apr. 2022, Syddansk Universitet. Det Naturvidenskabelige Fakultet. 116 s.
Publikation: Afhandling › Ph.d.-afhandling

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Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals
Jørgensen, F. K., Kjellgren, E., Jensen, H. J. A. & Hedegård, E. D., 26. okt. 2022, I: The Journal of Chemical Physics. 157, 16, 14 s., 164106.
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes
Kjellgren, E. R. & Jensen, H. J. A., 28. aug. 2021, I: The Journal of Chemical Physics. 155, 8, 13 s., 084102.
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
Reinholdt, P., Kjellgren, E. R., Steinmann, C. & Olsen, J. M. H., 2020, I: Journal of Chemical theory and Computation. 16, 2, s. 1162-1174
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Hjorth Dundas, K. O., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Cabral Tenorio, B. N., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J., & 5 flereCoriani, S., Ruud, K., Helgaker, T., Jensen, H. J. A. & Norman, P., 2020, I: The Journal of Chemical Physics. 152, 21, 18 s., 214115.
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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Erik Kjellgren

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Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods

Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals

Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Erik Kjellgren

Fingeraftryk

Netværk

Publikationer

Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods

Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals

Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems