2022

• Fedotov, Daniil; Paul, Alexander Christian; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto. (2022) Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. Physical Chemistry, Chemical Physics - PCCP. volum 24 (8).
  Academic article
• Folkestad, Sarai Dery; Matveeva, Regina; Høyvik, Ida-Marie; Koch, Henrik. (2022) Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals. Journal of Chemical Theory and Computation. volum 18 (8).
  Academic article
• Giovannini, Tommaso; Koch, Henrik. (2022) Fragment Localized Molecular Orbitals. Journal of Chemical Theory and Computation. volum 18 (8).
  Academic article
• Goletto, Linda; Gómez, Sara; Andersen, Josefine H.; Koch, Henrik; Giovannini, Tommaso. (2022) Linear response properties of solvated systems: a computational study. Physical Chemistry, Chemical Physics - PCCP.
  Academic article
• Moitra, Torsha; Paul, Alexander Christian; Decleva, Piero; Koch, Henrik; Coriani, Sonia. (2022) Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. Physical Chemistry, Chemical Physics - PCCP. volum 24 (14).
  Academic article
• Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Koch, Henrik. (2022) Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3. Journal of Chemical Theory and Computation. volum 18 (9).
  Academic article
• Riso, Rosario Roberto; Haugland, Tor S.; Ronca, Enrico; Koch, Henrik. (2022) Molecular orbital theory in cavity QED environments. Nature Communications. volum 13 (1).
  Academic article
• Schnack-Petersen, Anna Kristina; Koch, Henrik; Coriani, Sonia; Kjønstad, Eirik Fadum. (2022) Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. Journal of Chemical Physics. volum 156 (24).
  Academic article
• Skeidsvoll, Andreas Sæther; Moitra, Torsha; Balbi, Alice; Paul, Alexander Christian; Coriani, Sonia; Koch, Henrik. (2022) Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory. Physical Review A (PRA). volum 105 (2).
  Academic article

2021

• Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. (2021) Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of Chemical Theory and Computation. volum 17 (3).
  Academic article
• Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; 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. volum 17.
  Academic article
• Fregoni, Jacopo; Haugland, Tor S.; Pipolo, Silvio; Giovannini, Tommaso; Koch, Henrik; Corni, Stefano. (2021) Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory. Nano Letters. volum 21 (15).
  Academic article
• Goletto, Linda; Kjønstad, Eirik Fadum; Folkestad, Sarai D.; Høyvik, Ida-Marie; Koch, Henrik. (2021) Linear-Scaling Implementation of Multilevel Hartree-Fock Theory. Journal of Chemical Theory and Computation.
  Academic article
• Gulania, Sahil; Kjønstad, Eirik Fadum; Stanton, John F.; Koch, Henrik; Krylov, Anna I.. (2021) Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. Journal of Chemical Physics. volum 154 (11).
  Academic article
• Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (2021) Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory. Journal of Chemical Theory and Computation.
  Academic article
• Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry. volum 42 (20).
  Academic article
• Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik. (2021) Multilevel Density Functional Theory. Journal of Chemical Theory and Computation. volum 17 (2).
  Academic article
• Matveeva, Regina; Erichsen, Merete Falck; Koch, Henrik; Høyvik, Ida-Marie. (2021) The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). Journal of Computational Chemistry.
  Academic article
• Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2021) New and efficient implementation of CC3. Journal of Chemical Theory and Computation. volum 17.
  Academic article
• Haugland, Tor Strømsem; Schäfer, Christian; Ronca, Enrico; Rubio, Angel; Koch, Henrik. (2021) Intermolecular interactions in optical cavities: An ab initio QED study. Journal of Chemical Physics. volum 154.
  Academic article
• 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. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
  Academic article

2020

• 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. volum 152 (18).
  Academic article
• 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. volum 16 (11).
  Academic article
• Giovannini, Tommaso; Koch, Henrik. (2020) Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation. volum 17 (1).
  Academic article
• 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.
  Academic article
• 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. volum 153 (1).
  Academic article
• Kjønstad, Eirik Fadum; Koch, Henrik. (2020) Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation. volum 17 (1).
  Academic article
• Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. (2020) eT - an electronic structure program. https://gitlab.com/eT-program/eT, https://gitlab.com/eT-program/eT. 2020.
  Software
• Skeidsvoll, Andreas Sæther; Balbi, Alice; Koch, Henrik. (2020) Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Physical Review A (PRA). volum 102 (2).
  Academic article
• Torsha, Moitra; Aurora, Ponzi; Koch, Henrik; Coriani, Sonia; Decleva, Piero. (2020) Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. volum 11 (13).
  Academic article

2019

• 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. volum 79.
  Academic article
• 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. volum 151 (14).
  Academic article
• Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. volum 150 (19).
  Academic article
• Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
  Academic article
• Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation. volum 15 (10).
  Academic article
• 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. volum 123 (45).
  Academic article
• 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. volum 123 (32).
  Academic article

2018

• 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. volum 14 (8).
  Academic article
• 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. volum 148:064106 (6).
  Academic article

2017

• 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. volum 121 (5).
  Academic article
• 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. volum 146 (14).
  Academic article
• 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. volum 8 (1).
  Academic article
• Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. (2017) Crossing conditions in coupled cluster theory. Journal of Chemical Physics. volum 147 (16).
  Academic article
• Kjønstad, Eirik Fadum; Koch, Henrik. (2017) Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. volum 8 (19).
  Academic article
• Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. volum 13 (11).
  Academic article
• Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie; Wells, Justin. (2017) Tautomerization of thymine using ultraviolet light. Langmuir. volum 33 (38).
  Academic article

2016

• Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. volum 120.
  Academic article
• Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. volum 120 (40).
  Academic article
• Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik. (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. volum 12.
  Academic article
• Heilemann Myhre, Rolf; Coriani, Sonia; Koch, Henrik. (2016) Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. volum 12 (6).
  Academic article
• Heilemann Myhre, Rolf; Koch, Henrik. (2016) The multilevel CC3 coupled cluster model. Journal of Chemical Physics. volum 145:044111 (4).
  Academic article
• Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2016) Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. ChemPhysChem. volum 17 (18).
  Academic article
• Hjertenæs, Eirik; Nguyen, Anh Quynh Ngoc; Koch, Henrik. (2016) A ReaxFF force field for sodium intrusion in graphitic cathodes. Physical Chemistry, Chemical Physics - PCCP. volum 18 (46).
  Academic article
• Hjertenæs, Eirik; Trinh, Thuat; Koch, Henrik. (2016) Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP. volum 18.
  Academic article

2015

• Coriani, Sonia; Koch, Henrik. (2015) Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. Journal of Chemical Physics. volum 143 (18).
  Academic article
• Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur. (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. volum 119 (40).
  Academic article

2014

• Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans. (2014) The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. volum 4 (3).
  Academic article
• Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo. (2014) A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. Journal of Chemical Physics. volum 141 (22).
  Academic article
• Myhre, Rolf Heilemann; Sanchez De Meras, Alfredo M J; Koch, Henrik. (2014) Multi-level coupled cluster theory. Journal of Chemical Physics. volum 141 (22).
  Academic article

2013

• Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Assessment of density functionals for van der Waals complexes of sodium and benzene. Molecular Physics. volum 111 (9-11).
  Academic article
• Myhre, Rolf Heilemann; de Merás, Alfredo Sánchez; Koch, Henrik. (2013) The extended CC2 model ECC2. Molecular Physics. volum 111 (9-11).
  Academic article

2011

• Cacheiro, Javier Lopez; Pedersen, Thomas Bondo; Fernández, Berta; Sánchez de Merás, Alfredo; Koch, Henrik. (2011) The CCSD(T) model with Cholesky decomposition of orbital energy denominators. International Journal of Quantum Chemistry. volum 111 (2).
  Academic article

2010

• de Meras, AMJS; Koch, Henrik; Cuesta, IG; Boman, Linus. (2010) Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations. Journal of Chemical Physics. volum 132 (20).
  Academic article

2009

• Boman, Mats Linus Henrik; Koch, Henrik. (2009) Coupled Cluster Response Theory in Parameter Subspaces. International Journal of Quantum Chemistry. volum 109 (4).
  Academic article

2008

• Aquilante, F; Pedersen, TB; Lindh, R; Roos, BO; De Meras, AS; Koch, Henrik. (2008) Accurate ab initio density fitting for multiconfigurational self-consistent field methods. Journal of Chemical Physics. volum 129.
  Academic article
• Koch, Henrik; Boman, Linus; Sanchez de Meras, Alfredo. (2008) Methods specific Cholesky decomposition: Coulomb and exchange. Journal of Chemical Physics. volum 129.
  Academic article

2004

• Pedersen, Thomas Bondo; Sánchez de Merá, Alfredo MJ; Koch, Henrik. (2004) Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decomposition. Journal of Chemical Physics. volum 120 (19).
  Academic article