Journal publications

• Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. vol. 152 (18).
• Kjønstad, Eirik Fadum; Folkestad, Sarai Dery; Koch, Henrik. (2020) Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. Journal of Chemical Physics. vol. 153 (1).
• Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2020) A new and efficient implementation of CC3. Journal of Chemical Theory and Computation.
• Skeidsvoll, Andreas Sæther; Balbi, Alice; Koch, Henrik. (2020) Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Physical Review A (PRA). vol. 102 (2).
• Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2020) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions.
• Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia. (2019) An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets. Advances in Quantum Chemistry. vol. 79.
• Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia. (2019) Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. Journal of Chemical Physics. vol. 151 (14).
• Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. vol. 150 (19).
• Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
• Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation. vol. 15 (10).
• Myhre, Rolf Heilemann; Coriani, Sonia; Koch, Henrik. (2019) X-ray and UV spectra of glycine within coupled cluster linear response theory. Journal of Physical Chemistry A. vol. 123 (45).
• Wolf, Thomas J. A.; Parrish, Robert M; Myhre, Rolf Heilemann; Martinez, Todd J.; Koch, Henrik; Gühr, Marcus. (2019) Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy. Journal of Physical Chemistry A. vol. 123 (32).
• Fales, B Scott; Seritan, Stefan; Settje, Nick F; Levine, Benjamin G; Koch, Henrik; Martinez, Todd J.. (2018) Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. vol. 14 (8).
• Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik. (2018) A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. vol. 148:064106 (6).
• Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2017) Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A. vol. 121 (5).
• Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics. vol. 146 (14).
• J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid; Osipov, Timur; Plekan, Oksana; Wang, Song; Koch, Henrik; Gühr, Markus. (2017) Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption. Nature Communications. vol. 8 (1).
• Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. (2017) Crossing conditions in coupled cluster theory. Journal of Chemical Physics. vol. 147 (16).
• Kjønstad, Eirik Fadum; Koch, Henrik. (2017) Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. vol. 8 (19).
• Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. vol. 13 (11).