Publications

Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes, 2021, 155, 8, 084102.


Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D Hedegård, Roberto Di Remigio, Nanna H List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan PA Sauer, Kurt V Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa Jensen, Patrick Norman, Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems, 2020, 152, 21, 214115


Peter Reinholdt, Erik Rosendahl Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen, Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments, 2019, 16, 2, 1162-1174.


Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted, CPPE: An Open-Source C++ and Python Library for Polarizable Embedding 2019, 15, 11, 6154-6163.


Erik Rosendahl Kjellgren, Erik Donovan Hedegård, Hans Jørgen Aagaard Jensen, Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations, 2019, 151, 12, 124113.


Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?, Journal of chemical theory and computation, 2018, 14, 8, 4309-4319.


Erik Rosendahl Kjellgren, Oliver Emil Skytte Glue, Peter Reinholdt, Julie Egeskov Meyer, Jacob Kongsted, Vasanthanathan Poongavanam, A comparative study of binding affinities for 6, 7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method, Journal of Molecular Graphics and Modelling, 2015, 61, 44–52.