Journal publications

• Folkestad, Sarai Dery; Eirik F., Kjønstad; Goletto, Linda; Koch, Henrik. (2021) Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation.
• Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2021) A new and efficient implementation of CC3. Journal of Chemical Theory and Computation. vol. 17.
• Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. (2020) Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. ChemRxiv.
• 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).
• Folkestad, Sarai Dery; Koch, Henrik. (2020) Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations. Journal of Chemical Theory and Computation. vol. 16 (11).
• Giovannini, Tommaso; Koch, Henrik. (2020) Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation. vol. 17 (1).
• Haugland, Tor S.; Enrico, Ronca; Kjønstad, Eirik Fadum; Rubio, Angel; Koch, Henrik. (2020) Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X.
• 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).
• Kjønstad, Eirik Fadum; Koch, Henrik. (2020) Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation. vol. 17 (1).
• 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).
• Torsha, Moitra; Aurora, Ponzi; Koch, Henrik; Coriani, Sonia; Decleva, Piero. (2020) Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. vol. 11 (13).
• 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).