Henrik Koch
About
Henrik Koch (1964) is a professor in theoretical chemistry. He obtained his MSc and PhD degrees from Aarhus University in Denmark, both under the supervision of Prof. Emeritus Poul Jørgensen.
Research interests
His research activities focus on the development and application of accurate electronic structure methods for molecules in general, and molecules strongly coupled to optical and plasmonic cavities, in particular. The group's software platform is eT (an electronic structure program). It is freely available at etprogram.org, where several research projects are showcased.
Current positions
- Full Professor at Department of Chemistry, NTNU, Trondheim Norway. (January 2022 – )
Previous positions
- Professor II at the Department of Chemistry, NTNU, Trondheim, Norway. (January 2018 – December 2021)
- Full Professor at Scuola Normale Superiore di Pisa, Italy. (January 2018 – November 2023)
- Full professor at the Department of Chemistry, NTNU, Trondheim, Norway. (October 2002 – December 2017)
- Visiting scholar at the Department of Chemistry, Stanford University, California, USA. (June 2014 – June 2016)
Selected research grants
- CCGPU, Norwegian Research Council research project (2016).
- COSINE, EU-project 765739 an ITN-ETN network (2017).
- TheoLight, Norwegian Research Council, ToppForsk excellence grant (2018).
- TheoLight, Scuola Normale Superiore, internal infrastructure grant (2019).
- ERC Advanced Grant 2020 – QuantumLight
Awards
- Elected member, The Royal NorwegianSociety of Science and Letters (2007).
- Prize for outstanding pedagogical achievements NT-faculty, NTNU (2012).
Publications
2025
-
Moutaoukal, Yassir el;
Riso, Rosario Roberto;
Castagnola, Matteo;
Ronca, Enrico;
Koch, Henrik.
(2025)
Strong Coupling Møller-Plesset Perturbation Theory.
Journal of Chemical Theory and Computation
Academic article
-
Castagnola, Matteo;
Lexander, Marcus Takvam;
Koch, Henrik.
(2025)
Realistic Ab Initio Predictions of Excimer Behavior under Collective Light-Matter Strong Coupling.
Physical Review X
Academic article
-
Haugland, Tor S.;
Philbin, John P.;
Ghosh, Tushar K.;
Chen, Ming;
Koch, Henrik;
Narang, Prineha.
(2025)
Understanding the polaritonic ground state in cavity quantum electrodynamics.
Journal of Chemical Physics
Academic article
-
Odelius, Michael;
Folkestad, Sarai Dery;
Saisopa, Thanit;
Rattanachai, Yuttakarn;
Sailuam, Wutthigrai;
Yuzawa, Hayato.
(2025)
Symmetry Breaking around Aqueous Ammonia Revealed in Nitrogen K-edge X-ray Absorption.
The Journal of Physical Chemistry Letters
Academic article
-
Angelico, Sara;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2025)
Determining Minimum Energy Conical Intersections by Enveloping the Seam: Exploring Ground and Excited State Intersections in Coupled Cluster Theory.
The Journal of Physical Chemistry Letters
Academic article
-
Castagnola, Matteo;
Riso, Rosario Roberto;
Moutaoukal, Yassir el;
Ronca, Enrico;
Koch, Henrik.
(2025)
Strong Coupling Quantum Electrodynamics Hartree-Fock Response Theory.
Journal of Physical Chemistry A
Academic article
-
Rossi, Federico;
Kjønstad, Eirik Fadum;
Angelico, Sara;
Koch, Henrik.
(2025)
Generalized Coupled Cluster Theory for Ground and Excited State Intersections.
The Journal of Physical Chemistry Letters
Academic article
-
Riso, Rosario Roberto;
Castagnola, Matteo;
Ronca, Enrico;
Koch, Henrik.
(2025)
Chiral polaritonics: cavity-mediated enantioselective excitation condensation.
Reports on progress in physics (Print)
Academic article
2024
-
Hait, Diptarka;
Lahana, Dean;
Fajen, O. Jonathan;
Paz, Amiel S. P.;
Unzueta, Pablo A.;
Rana, Bhaskar.
(2024)
Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning.
Journal of Chemical Physics
Academic article
-
Giovannini, Tommaso;
Scavino, Marco;
Koch, Henrik.
(2024)
Time-Dependent Multilevel Density Functional Theory.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Coriani, Sonia;
Odelius, Michael;
Iannuzzi, Marcella.
(2024)
Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.
Nature Communications
Academic article
-
Dey, Sourav;
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Koch, Henrik;
Krylov, Anna I..
(2024)
Core-ionization spectrum of liquid water.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Reinholdt, Peter;
Coriani, Sonia;
Odelius, Michael.
(2024)
Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium.
Journal of Chemical Theory and Computation
Academic article
-
Lexander, Marcus Takvam;
Angelico, Sara;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2024)
Analytical Evaluation of Ground State Gradients in Quantum Electrodynamics Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Riso, Rosario Roberto;
Ronca, Enrico;
Koch, Henrik.
(2024)
Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity.
The Journal of Physical Chemistry Letters
Academic article
-
Moutaoukal, Yassir el;
Riso, Rosario Roberto;
Castagnola, Matteo;
Koch, Henrik.
(2024)
Toward Polaritonic Molecular Orbitals for Large Molecular Systems.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2024)
Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.
Journal of Physical Chemistry A
Academic article
-
Castagnola, Matteo;
Lexander, Marcus Takvam;
Ronca, Enrico;
Koch, Henrik.
(2024)
Strong coupling electron-photon dynamics: A real-time investigation of energy redistribution in molecular polaritons.
Physical Review Research (PRResearch)
Academic article
-
Castagnola, Matteo;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik;
Schäfer, Christian.
(2024)
Collective Strong Coupling Modifies Aggregation and Solvation.
The Journal of Physical Chemistry Letters
Academic article
-
Kjønstad, Eirik Fadum;
Angelico, Sara;
Koch, Henrik.
(2024)
Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Kjønstad, Eirik Fadum;
Fajen, O. Jonathan;
Paul, Alexander Christian;
Angelico, Sara;
Mayer, Dennis;
Gühr, Markus.
(2024)
Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.
Nature Communications
Academic article
-
Barlini, Alberto;
Bianchi, Andrea;
Ronca, Enrico;
Koch, Henrik.
(2024)
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity.
Journal of Chemical Theory and Computation
Academic article
-
Chang, Yi-Ping;
Balciunas, Tadas;
Yin, Zhong;
Sapunar, Marin;
Tenorio, Bruno N. C.;
Paul, Alexander Christian.
(2024)
Electronic dynamics created at conical intersections and its dephasing in aqueous solution.
Nature Physics
Academic article
2023
-
Romanelli, Marco;
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Corni, Stefano;
Koch, Henrik.
(2023)
Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems.
Nano Letters
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2023)
Triplet Excited States with Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Angelico, Sara;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2023)
Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling.
Journal of Chemical Physics
Academic article
-
Riso, Rosario Roberto;
Grazioli, Laura;
Ronca, Enrico;
Giovannini, Tommaso;
Koch, Henrik.
(2023)
Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination.
Physical Review X
Academic article
-
Haugland, Tor S.;
Philbin, John P.;
Ghosh, Tushar K.;
Chen, Ming;
Koch, Henrik;
Narang, Prineha.
(2023)
Understanding the polaritonic ground state in cavity quantum electrodynamics.
arXiv.org
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2023)
Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Ponzi, Aurora;
Grazioli, Cesare;
Coreno, Marcello;
Simone, Monica de.
(2023)
Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy.
Journal of Physical Chemistry A
Academic article
-
Castagnola, Matteo;
Riso, Rosario Roberto;
Barlini, Alberto;
Ronca, Enrico;
Koch, Henrik.
(2023)
Polaritonic response theory for exact and approximate wave functions.
Wiley Interdisciplinary Reviews. Computational Molecular Science
Academic article
-
Balbi, Alice;
Skeidsvoll, Andreas Sæther;
Koch, Henrik.
(2023)
Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering.
Journal of Physical Chemistry A
Academic article
-
Philbin, John P.;
Haugland, Tor S.;
Ghosh, Tushar K.;
Ronca, Enrico;
Chen, Ming;
Narang, Prineha.
(2023)
Molecular van der Waals Fluids in Cavity Quantum Electrodynamics.
The Journal of Physical Chemistry Letters
Academic article
-
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Koch, Henrik.
(2023)
Entanglement coupled cluster theory: Exact spin-adaptation.
Journal of Chemical Physics
Academic article
-
Skeidsvoll, Andreas Sæther;
Koch, Henrik.
(2023)
Comparing real-time coupled-cluster methods through simulation of collective Rabi oscillations.
Physical Review A (PRA)
Academic article
-
Skeidsvoll, Andreas Sæther;
Koch, Henrik;
Høyvik, Ida-Marie.
(2023)
Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
2022
-
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2022)
On the characteristic features of ionization in QED environments.
Journal of Chemical Physics
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
Academic article
-
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
Academic article
-
Philbin, John P.;
Haugland, Tor S.;
Ghosh, Tushar K.;
Ronca, Enrico;
Chen, Ming;
Narang, Prineha.
(2022)
Molecular van der Waals fluids in cavity quantum electrodynamics.
arXiv.org
Academic article
-
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2022)
Molecular orbital theory in cavity QED environments.
Nature Communications
Academic article
-
Giovannini, Tommaso;
Marrazzini, Gioia;
Scavino, Marco;
Koch, Henrik;
Cappelli, Chiara.
(2022)
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.
Journal of Chemical Theory and Computation
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)
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
Academic article
-
Giovannini, Tommaso;
Koch, Henrik.
(2022)
Fragment Localized Molecular Orbitals.
Journal of Chemical Theory and Computation
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
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
-
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
Academic article
2021
-
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
Academic article
-
Wolf, Thomas J. A.;
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Cryan, James P.;
Berrah, Nora.
(2021)
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine.
Faraday discussions
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
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
-
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
Academic article
-
Fedotov, Daniil;
Paul, Alexander Christian;
Posocco, Paolo;
Santoro, Fabrizio;
Garavelli, Marco;
Koch, Henrik.
(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
Academic article
-
Hohenstein, Edward G;
Yu, Jimmy;
Bannwarth, Christoph;
List, Nanna Holmgaard;
Paul, Alexander Christian;
Folkestad, Sarai Dery.
(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
Academic article
-
Paul, Alexander Christian;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2021)
New and efficient implementation of CC3.
Journal of Chemical Theory and Computation
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
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
Academic article
2020
-
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
-
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
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia.
(2020)
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.
Journal of Chemical Physics
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
Academic article
-
Giovannini, Tommaso;
Koch, Henrik.
(2020)
Energy-Based Molecular Orbital Localization in a Specific Spatial Region.
Journal of Chemical Theory and Computation
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2020)
Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics.
Journal of Chemical Theory and Computation
Academic article
-
Skeidsvoll, Andreas Sæther;
Balbi, Alice;
Koch, Henrik.
(2020)
Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy.
Physical Review A (PRA)
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
Academic article
2019
-
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
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2019)
An Orbital Invariant Similarity Constrained Coupled Cluster Model.
Journal of Chemical Theory and Computation
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
-
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
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
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
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
Academic article
-
Haugland, Tor S.;
Koch, Henrik.
(2019)
Modeling Chemistry in QED Cavities using Coupled Cluster.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
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
Academic article
-
Haghdani, Shokouh;
Åstrand, Per-Olof;
Koch, Henrik;
Alsberg, Bjørn Kåre.
(2018)
Optical rotation from coupled cluster and density functional theories.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Myhre, Rolf Heilemann;
Wolf, Thomas J.A.;
Cheng, Lan;
Nandi, Saikat;
Coriani, Sonia;
Gühr, Marcus.
(2018)
A theoretical and experimental benchmark study of core-excited states in nitrogen.
Journal of Chemical Physics
Academic article
2017
-
Høyvik, Ida-Marie;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2017)
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models.
Journal of Chemical Physics
Academic article
-
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
Academic article
-
Sæther, Sandra;
Kjærgaard, Thomas;
Koch, Henrik;
Høyvik, Ida-Marie.
(2017)
Density-Based Multilevel Hartree-Fock Model.
Journal of Chemical Theory and Computation
Academic article
-
Wolf, Thomas J. A.;
Myhre, Rolf Heilemann;
Cryan, James P.;
Coriani, Sonia;
Squibb, Richard;
Battistoni, Andrea.
(2017)
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.
Nature Communications
Academic article
-
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Martinez, Todd J.;
Koch, Henrik.
(2017)
Crossing conditions in coupled cluster theory.
Journal of Chemical Physics
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
Academic article
-
Vinje, Jakob;
Falck, Merete;
Mazzola, Federico;
Cooil, Simon Phillip;
Koch, Henrik;
Høyvik, Ida-Marie.
(2017)
Tautomerization of thymine using ultraviolet light.
Langmuir
Academic article
2016
-
Kjønstad, Eirik F.;
Koch, Henrik;
Høyvik, Ida-Marie.
(2016)
Symmetric Coupled Cluster Theory.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
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
Academic article
-
Kjønstad, Eirik;
Koch, Henrik.
(2016)
Symmetric Coupled Cluster Theory.
NTNU
NTNU
Masters thesis
-
Olsen, Gerhard Henning;
Grande, Tor;
Selbach, Sverre Magnus;
Koch, Henrik.
(2016)
Ferroelectric Tungsten Bronzes.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Hjertenæs, Eirik;
Nguyen, Anh Quynh Ngoc;
Koch, Henrik.
(2016)
A ReaxFF force field for sodium intrusion in graphitic cathodes.
Physical Chemistry, Chemical Physics - PCCP
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
Academic article
-
Hjertenæs, Eirik;
Andersson, Stefan;
Koch, Henrik.
(2016)
Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes.
ChemPhysChem
Academic article
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2016)
The multilevel CC3 coupled cluster model.
Journal of Chemical Physics
Academic article
-
Myhre, Rolf Heilemann;
Coriani, Sonia;
Koch, Henrik.
(2016)
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
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
Academic article
-
Dundas, Karen Oda Hjorth;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
Density-Based Formulation of Multi-Level Hartree-Fock Theory.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Stakvik, Linda;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2016)
Multilevel coupled cluster theory.
NTNU
NTNU
Doctoral dissertation
-
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
Academic article
-
Falck, Merete;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
A Study of Thymine to Support Experimentalists.
NTNU-IKJ
NTNU-IKJ
Masters thesis
2015
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
Koch, Henrik;
Åstrand, Per-Olof;
Trinh, Thuat.
(2015)
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.
Journal of Physical Chemistry A
Academic article
-
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
Academic article
2014
-
Skjelbred, Kristin Marie;
Koch, Henrik.
(2014)
Calculation of Transition Moments Using the Extended Coupled Cluster Model ECC2.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Myhre, Rolf Heilemann;
Meras, Alfredo M J Sanchez De;
Koch, Henrik.
(2014)
Multi-level coupled cluster theory.
Journal of Chemical Physics
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
Academic article
-
Aidas, Kestutis;
Angeli, Celestino;
Bak, Keld L.;
Bakken, Vebjørn;
Bast, Radovan;
Boman, Linus.
(2014)
The Dalton quantum chemistry program system.
Wiley Interdisciplinary Reviews. Computational Molecular Science
Academic article
2013
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2013)
Development and implementation of extended CC2 models.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Myhre, Rolf Heilemann;
Merás, Alfredo Sánchez de;
Koch, Henrik.
(2013)
The extended CC2 model ECC2.
Molecular Physics
Academic article
-
Tveeikrem, Marit Elise Endresen;
Koch, Henrik.
(2013)
Quantum Chemical Calculations on the Physisorption of Molecular Hydrogen on N-doped Graphene.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Hjertenæs, Eirik;
Andersson, Stefan;
Koch, Henrik.
(2013)
Assessment of density functionals for van der Waals complexes of sodium and benzene.
Molecular Physics
Academic article
2011
-
Hjertenæs, Eirik;
Koch, Henrik.
(2011)
Part A: Investigations of Sodium-Graphite Interaction Part B: Structures and conformational Energies of 1,2-Dihaloethane and Silane Analouges Part C: Development of Ab Initio computational Methods based on non-orthogonal Slater Determinants.
NTNU, IKJ
NTNU, IKJ
Masters thesis
-
Cacheiro, Javier Lopez;
Pedersen, Thomas Bondo;
Fernández, Berta;
Merás, Alfredo Sánchez de;
Koch, Henrik.
(2011)
The CCSD(T) model with Cholesky decomposition of orbital energy denominators.
International Journal of Quantum Chemistry
Academic article
2010
-
Høyvik, Ida-Marie;
Koch, Henrik.
(2010)
Part A: Structures and conformational energies of selected fluoropropenes. Part B: Alternative forms of exchange correlation functionsals derived from pair-creation transformations.
NTNU, Institutt for kjemi
NTNU, Institutt for kjemi
Masters thesis
-
Meras, AMJS de;
Koch, Henrik;
Cuesta, IG;
Boman, Linus.
(2010)
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.
Journal of Chemical Physics
Academic article
2009
-
Boman, Mats Linus Henrik;
Koch, Henrik.
(2009)
Coupled Cluster Response Theory in Parameter Subspaces.
International Journal of Quantum Chemistry
Academic article
2008
-
Aquilante, F;
Pedersen, TB;
Lindh, R;
Roos, BO;
Meras, AS De;
Koch, Henrik.
(2008)
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
Journal of Chemical Physics
Academic article
-
Koch, Henrik;
Boman, Linus;
Meras, Alfredo Sanchez de.
(2008)
Methods specific Cholesky decomposition: Coulomb and exchange.
Journal of Chemical Physics
Academic article
2004
-
Pedersen, Thomas Bondo;
Merá, Alfredo MJ Sánchez de;
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
Academic article
Journal publications
-
Moutaoukal, Yassir el;
Riso, Rosario Roberto;
Castagnola, Matteo;
Ronca, Enrico;
Koch, Henrik.
(2025)
Strong Coupling Møller-Plesset Perturbation Theory.
Journal of Chemical Theory and Computation
Academic article
-
Castagnola, Matteo;
Lexander, Marcus Takvam;
Koch, Henrik.
(2025)
Realistic Ab Initio Predictions of Excimer Behavior under Collective Light-Matter Strong Coupling.
Physical Review X
Academic article
-
Haugland, Tor S.;
Philbin, John P.;
Ghosh, Tushar K.;
Chen, Ming;
Koch, Henrik;
Narang, Prineha.
(2025)
Understanding the polaritonic ground state in cavity quantum electrodynamics.
Journal of Chemical Physics
Academic article
-
Odelius, Michael;
Folkestad, Sarai Dery;
Saisopa, Thanit;
Rattanachai, Yuttakarn;
Sailuam, Wutthigrai;
Yuzawa, Hayato.
(2025)
Symmetry Breaking around Aqueous Ammonia Revealed in Nitrogen K-edge X-ray Absorption.
The Journal of Physical Chemistry Letters
Academic article
-
Angelico, Sara;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2025)
Determining Minimum Energy Conical Intersections by Enveloping the Seam: Exploring Ground and Excited State Intersections in Coupled Cluster Theory.
The Journal of Physical Chemistry Letters
Academic article
-
Castagnola, Matteo;
Riso, Rosario Roberto;
Moutaoukal, Yassir el;
Ronca, Enrico;
Koch, Henrik.
(2025)
Strong Coupling Quantum Electrodynamics Hartree-Fock Response Theory.
Journal of Physical Chemistry A
Academic article
-
Rossi, Federico;
Kjønstad, Eirik Fadum;
Angelico, Sara;
Koch, Henrik.
(2025)
Generalized Coupled Cluster Theory for Ground and Excited State Intersections.
The Journal of Physical Chemistry Letters
Academic article
-
Riso, Rosario Roberto;
Castagnola, Matteo;
Ronca, Enrico;
Koch, Henrik.
(2025)
Chiral polaritonics: cavity-mediated enantioselective excitation condensation.
Reports on progress in physics (Print)
Academic article
-
Hait, Diptarka;
Lahana, Dean;
Fajen, O. Jonathan;
Paz, Amiel S. P.;
Unzueta, Pablo A.;
Rana, Bhaskar.
(2024)
Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning.
Journal of Chemical Physics
Academic article
-
Giovannini, Tommaso;
Scavino, Marco;
Koch, Henrik.
(2024)
Time-Dependent Multilevel Density Functional Theory.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Coriani, Sonia;
Odelius, Michael;
Iannuzzi, Marcella.
(2024)
Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.
Nature Communications
Academic article
-
Dey, Sourav;
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Koch, Henrik;
Krylov, Anna I..
(2024)
Core-ionization spectrum of liquid water.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Reinholdt, Peter;
Coriani, Sonia;
Odelius, Michael.
(2024)
Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium.
Journal of Chemical Theory and Computation
Academic article
-
Lexander, Marcus Takvam;
Angelico, Sara;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2024)
Analytical Evaluation of Ground State Gradients in Quantum Electrodynamics Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Riso, Rosario Roberto;
Ronca, Enrico;
Koch, Henrik.
(2024)
Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity.
The Journal of Physical Chemistry Letters
Academic article
-
Moutaoukal, Yassir el;
Riso, Rosario Roberto;
Castagnola, Matteo;
Koch, Henrik.
(2024)
Toward Polaritonic Molecular Orbitals for Large Molecular Systems.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2024)
Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.
Journal of Physical Chemistry A
Academic article
-
Castagnola, Matteo;
Lexander, Marcus Takvam;
Ronca, Enrico;
Koch, Henrik.
(2024)
Strong coupling electron-photon dynamics: A real-time investigation of energy redistribution in molecular polaritons.
Physical Review Research (PRResearch)
Academic article
-
Castagnola, Matteo;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik;
Schäfer, Christian.
(2024)
Collective Strong Coupling Modifies Aggregation and Solvation.
The Journal of Physical Chemistry Letters
Academic article
-
Kjønstad, Eirik Fadum;
Angelico, Sara;
Koch, Henrik.
(2024)
Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Kjønstad, Eirik Fadum;
Fajen, O. Jonathan;
Paul, Alexander Christian;
Angelico, Sara;
Mayer, Dennis;
Gühr, Markus.
(2024)
Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.
Nature Communications
Academic article
-
Barlini, Alberto;
Bianchi, Andrea;
Ronca, Enrico;
Koch, Henrik.
(2024)
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity.
Journal of Chemical Theory and Computation
Academic article
-
Chang, Yi-Ping;
Balciunas, Tadas;
Yin, Zhong;
Sapunar, Marin;
Tenorio, Bruno N. C.;
Paul, Alexander Christian.
(2024)
Electronic dynamics created at conical intersections and its dephasing in aqueous solution.
Nature Physics
Academic article
-
Romanelli, Marco;
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Corni, Stefano;
Koch, Henrik.
(2023)
Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems.
Nano Letters
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2023)
Triplet Excited States with Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Angelico, Sara;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2023)
Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling.
Journal of Chemical Physics
Academic article
-
Riso, Rosario Roberto;
Grazioli, Laura;
Ronca, Enrico;
Giovannini, Tommaso;
Koch, Henrik.
(2023)
Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination.
Physical Review X
Academic article
-
Haugland, Tor S.;
Philbin, John P.;
Ghosh, Tushar K.;
Chen, Ming;
Koch, Henrik;
Narang, Prineha.
(2023)
Understanding the polaritonic ground state in cavity quantum electrodynamics.
arXiv.org
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2023)
Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Ponzi, Aurora;
Grazioli, Cesare;
Coreno, Marcello;
Simone, Monica de.
(2023)
Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy.
Journal of Physical Chemistry A
Academic article
-
Castagnola, Matteo;
Riso, Rosario Roberto;
Barlini, Alberto;
Ronca, Enrico;
Koch, Henrik.
(2023)
Polaritonic response theory for exact and approximate wave functions.
Wiley Interdisciplinary Reviews. Computational Molecular Science
Academic article
-
Balbi, Alice;
Skeidsvoll, Andreas Sæther;
Koch, Henrik.
(2023)
Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering.
Journal of Physical Chemistry A
Academic article
-
Philbin, John P.;
Haugland, Tor S.;
Ghosh, Tushar K.;
Ronca, Enrico;
Chen, Ming;
Narang, Prineha.
(2023)
Molecular van der Waals Fluids in Cavity Quantum Electrodynamics.
The Journal of Physical Chemistry Letters
Academic article
-
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Koch, Henrik.
(2023)
Entanglement coupled cluster theory: Exact spin-adaptation.
Journal of Chemical Physics
Academic article
-
Skeidsvoll, Andreas Sæther;
Koch, Henrik.
(2023)
Comparing real-time coupled-cluster methods through simulation of collective Rabi oscillations.
Physical Review A (PRA)
Academic article
-
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2022)
On the characteristic features of ionization in QED environments.
Journal of Chemical Physics
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
Academic article
-
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
Academic article
-
Philbin, John P.;
Haugland, Tor S.;
Ghosh, Tushar K.;
Ronca, Enrico;
Chen, Ming;
Narang, Prineha.
(2022)
Molecular van der Waals fluids in cavity quantum electrodynamics.
arXiv.org
Academic article
-
Riso, Rosario Roberto;
Haugland, Tor S.;
Ronca, Enrico;
Koch, Henrik.
(2022)
Molecular orbital theory in cavity QED environments.
Nature Communications
Academic article
-
Giovannini, Tommaso;
Marrazzini, Gioia;
Scavino, Marco;
Koch, Henrik;
Cappelli, Chiara.
(2022)
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.
Journal of Chemical Theory and Computation
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)
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
Academic article
-
Giovannini, Tommaso;
Koch, Henrik.
(2022)
Fragment Localized Molecular Orbitals.
Journal of Chemical Theory and Computation
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
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
-
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
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
Academic article
-
Wolf, Thomas J. A.;
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Cryan, James P.;
Berrah, Nora.
(2021)
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine.
Faraday discussions
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
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
-
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
Academic article
-
Fedotov, Daniil;
Paul, Alexander Christian;
Posocco, Paolo;
Santoro, Fabrizio;
Garavelli, Marco;
Koch, Henrik.
(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
Academic article
-
Hohenstein, Edward G;
Yu, Jimmy;
Bannwarth, Christoph;
List, Nanna Holmgaard;
Paul, Alexander Christian;
Folkestad, Sarai Dery.
(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
Academic article
-
Paul, Alexander Christian;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2021)
New and efficient implementation of CC3.
Journal of Chemical Theory and Computation
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
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
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
-
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
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia.
(2020)
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.
Journal of Chemical Physics
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
Academic article
-
Giovannini, Tommaso;
Koch, Henrik.
(2020)
Energy-Based Molecular Orbital Localization in a Specific Spatial Region.
Journal of Chemical Theory and Computation
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2020)
Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics.
Journal of Chemical Theory and Computation
Academic article
-
Skeidsvoll, Andreas Sæther;
Balbi, Alice;
Koch, Henrik.
(2020)
Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy.
Physical Review A (PRA)
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
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
Academic article
-
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2019)
An Orbital Invariant Similarity Constrained Coupled Cluster Model.
Journal of Chemical Theory and Computation
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
-
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
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
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
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
Academic article
-
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
Academic article
-
Myhre, Rolf Heilemann;
Wolf, Thomas J.A.;
Cheng, Lan;
Nandi, Saikat;
Coriani, Sonia;
Gühr, Marcus.
(2018)
A theoretical and experimental benchmark study of core-excited states in nitrogen.
Journal of Chemical Physics
Academic article
-
Høyvik, Ida-Marie;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2017)
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models.
Journal of Chemical Physics
Academic article
-
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
Academic article
-
Sæther, Sandra;
Kjærgaard, Thomas;
Koch, Henrik;
Høyvik, Ida-Marie.
(2017)
Density-Based Multilevel Hartree-Fock Model.
Journal of Chemical Theory and Computation
Academic article
-
Wolf, Thomas J. A.;
Myhre, Rolf Heilemann;
Cryan, James P.;
Coriani, Sonia;
Squibb, Richard;
Battistoni, Andrea.
(2017)
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.
Nature Communications
Academic article
-
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Martinez, Todd J.;
Koch, Henrik.
(2017)
Crossing conditions in coupled cluster theory.
Journal of Chemical Physics
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
Academic article
-
Vinje, Jakob;
Falck, Merete;
Mazzola, Federico;
Cooil, Simon Phillip;
Koch, Henrik;
Høyvik, Ida-Marie.
(2017)
Tautomerization of thymine using ultraviolet light.
Langmuir
Academic article
-
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
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
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
Academic article
-
Hjertenæs, Eirik;
Andersson, Stefan;
Koch, Henrik.
(2016)
Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes.
ChemPhysChem
Academic article
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2016)
The multilevel CC3 coupled cluster model.
Journal of Chemical Physics
Academic article
-
Myhre, Rolf Heilemann;
Coriani, Sonia;
Koch, Henrik.
(2016)
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
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
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
Academic article
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
Koch, Henrik;
Åstrand, Per-Olof;
Trinh, Thuat.
(2015)
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.
Journal of Physical Chemistry A
Academic article
-
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
Academic article
-
Myhre, Rolf Heilemann;
Meras, Alfredo M J Sanchez De;
Koch, Henrik.
(2014)
Multi-level coupled cluster theory.
Journal of Chemical Physics
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
Academic article
-
Aidas, Kestutis;
Angeli, Celestino;
Bak, Keld L.;
Bakken, Vebjørn;
Bast, Radovan;
Boman, Linus.
(2014)
The Dalton quantum chemistry program system.
Wiley Interdisciplinary Reviews. Computational Molecular Science
Academic article
-
Myhre, Rolf Heilemann;
Merás, Alfredo Sánchez de;
Koch, Henrik.
(2013)
The extended CC2 model ECC2.
Molecular Physics
Academic article
-
Hjertenæs, Eirik;
Andersson, Stefan;
Koch, Henrik.
(2013)
Assessment of density functionals for van der Waals complexes of sodium and benzene.
Molecular Physics
Academic article
-
Cacheiro, Javier Lopez;
Pedersen, Thomas Bondo;
Fernández, Berta;
Merás, Alfredo Sánchez de;
Koch, Henrik.
(2011)
The CCSD(T) model with Cholesky decomposition of orbital energy denominators.
International Journal of Quantum Chemistry
Academic article
-
Meras, AMJS de;
Koch, Henrik;
Cuesta, IG;
Boman, Linus.
(2010)
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.
Journal of Chemical Physics
Academic article
-
Boman, Mats Linus Henrik;
Koch, Henrik.
(2009)
Coupled Cluster Response Theory in Parameter Subspaces.
International Journal of Quantum Chemistry
Academic article
-
Aquilante, F;
Pedersen, TB;
Lindh, R;
Roos, BO;
Meras, AS De;
Koch, Henrik.
(2008)
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
Journal of Chemical Physics
Academic article
-
Koch, Henrik;
Boman, Linus;
Meras, Alfredo Sanchez de.
(2008)
Methods specific Cholesky decomposition: Coulomb and exchange.
Journal of Chemical Physics
Academic article
-
Pedersen, Thomas Bondo;
Merá, Alfredo MJ Sánchez de;
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
Academic article
Report
-
Skeidsvoll, Andreas Sæther;
Koch, Henrik;
Høyvik, Ida-Marie.
(2023)
Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Haugland, Tor S.;
Koch, Henrik.
(2019)
Modeling Chemistry in QED Cavities using Coupled Cluster.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Haghdani, Shokouh;
Åstrand, Per-Olof;
Koch, Henrik;
Alsberg, Bjørn Kåre.
(2018)
Optical rotation from coupled cluster and density functional theories.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Kjønstad, Eirik F.;
Koch, Henrik;
Høyvik, Ida-Marie.
(2016)
Symmetric Coupled Cluster Theory.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Kjønstad, Eirik;
Koch, Henrik.
(2016)
Symmetric Coupled Cluster Theory.
NTNU
NTNU
Masters thesis
-
Olsen, Gerhard Henning;
Grande, Tor;
Selbach, Sverre Magnus;
Koch, Henrik.
(2016)
Ferroelectric Tungsten Bronzes.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Dundas, Karen Oda Hjorth;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
Density-Based Formulation of Multi-Level Hartree-Fock Theory.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Stakvik, Linda;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2016)
Multilevel coupled cluster theory.
NTNU
NTNU
Doctoral dissertation
-
Falck, Merete;
Høyvik, Ida-Marie;
Koch, Henrik.
(2016)
A Study of Thymine to Support Experimentalists.
NTNU-IKJ
NTNU-IKJ
Masters thesis
-
Skjelbred, Kristin Marie;
Koch, Henrik.
(2014)
Calculation of Transition Moments Using the Extended Coupled Cluster Model ECC2.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Myhre, Rolf Heilemann;
Koch, Henrik.
(2013)
Development and implementation of extended CC2 models.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Tveeikrem, Marit Elise Endresen;
Koch, Henrik.
(2013)
Quantum Chemical Calculations on the Physisorption of Molecular Hydrogen on N-doped Graphene.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Hjertenæs, Eirik;
Koch, Henrik.
(2011)
Part A: Investigations of Sodium-Graphite Interaction Part B: Structures and conformational Energies of 1,2-Dihaloethane and Silane Analouges Part C: Development of Ab Initio computational Methods based on non-orthogonal Slater Determinants.
NTNU, IKJ
NTNU, IKJ
Masters thesis
-
Høyvik, Ida-Marie;
Koch, Henrik.
(2010)
Part A: Structures and conformational energies of selected fluoropropenes. Part B: Alternative forms of exchange correlation functionsals derived from pair-creation transformations.
NTNU, Institutt for kjemi
NTNU, Institutt for kjemi
Masters thesis
Teaching
Courses
Outreach
2022
-
Academic lectureFolkestad, Sarai Dery; Sannes, Bendik Støa; Koch, Henrik. (2022) Entanglement coupled cluster theory - Spin-adapted description of doublet systems within a closed-shell coupled cluster framework. ACS Fall , Chicago 2022-08-21 - 2022-08-25
2019
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Academic lectureFolkestad, Sarai Dery; Koch, Henrik. (2019) Performance of MLCC2 and MLCCSD. NKS Quantum Chemistry Meeting 2019-10-08 - 2019-10-09
2018
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Academic lectureFolkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2018) Efficient Cholesky decomposition algorithms for multilevel methods. Methods and Algorithms in Quantum Chemistry , Aarhus 2018-12-13 - 2018-12-15
2017
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PosterFolkestad, Sarai Dery; Høyvik, Ida-Marie; Koch, Henrik. (2017) Multilevel coupled cluster theory for valence and core excited states. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry 2017-08-27 - 2017-09-01
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InterviewKoch, Henrik. (2017) A Single Electron's Tiny Leap Sets Off 'Molecular Sunscreen' Response. Newswise.com Newswise.com [Internet] 2017-06-22
2016
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PosterHaghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Group of Fluorinated Alcohols and Amines. 17th Tetrahedron Symposium , Sitges-Barcelona 2016-06-28 - 2017-07-01
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PosterHaghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Implicit and Explicit Solvent Effects on Optical Rotation for Molecules with Internal Hydrogen Bonds. 6th EuCheMs Chemistry Congress , Sevilla 2016-09-11 - 2016-09-15
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PosterWolf, Thomas J. A.; Battistoni, Andrea; Berrah, Nora; Bucksbaum, Philip H.; Coffee, Ryan; Coriani, Sonia. (2016) Elucidating the photoprotection mechanism of thymine by transient NEXAFS spectroscopy in the gas phase. Photoionization & Photodetachment Gordon Research Conference , Renaissance Tuscany Il Ciocco Lucca (Barga), Italy 2016-02-07 - 2016-02-12
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PosterCoriani, Sonia; Cukras, Janusz; Myhre, Rolf Heilemann; Koch, Henrik. (2016) Coupled Cluster Studies of Photoionization, Photodetach- ment and X-ray Photoabsorption. Photoionization & Photodetachment Gordon Research Conference , Renaissance Tuscany Il Ciocco Lucca (Barga), Italy 2016-02-07 - 2016-02-12
2015
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PosterHaghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2015) Optical Rotation Calculations of Fluorinated Alcohols and Amines: The Role of Basis Set Convergence. 10th European Conference on Computational Chemistry (EuCO-CC 2015) , Fulda 2015-08-31 - 2015-09-03
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Academic lectureHaghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2015) Optical Rotation Calculations of Fluorinated Alcohols and Amines. Annual Meeting in Quantum and Computational Chemistry , Bergen 2015-06-29 - 2015-06-30
2014
-
PosterHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) Quantum chemical investigation of sodium diffusion through graphite. MOLEC 2014, European Conference on the Dynamics of Molecular Systems , Göteborg 2014-08-24 - 2014-08-29
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Academic lectureHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) Atomistic simulations in DuraMat. Project Meeting , NTNU 2014-05-22 - 2014-05-22
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Academic lectureHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2014) DFT calculations of sodium-PAH van der Waals-complexes. Project Meeting , NTNU 2014-10-28 - 2014-10-28
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PosterSkjelbred, Kristin Marie; Myhre, Rolf Heilemann; Koch, Henrik; Merás, Alfredo Sánchez de. (2014) MLCC - Multi Level Coupled Cluster Theory. Norsk kjemisk selskaps landsmøte , Lillestrøm 2014-10-29 - 2014-10-30
2013
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PosterHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Quantum chemical investigations of sodium diffusion through graphite. Very Accurate and Large Computations and Applications , Fevik 2013-06-09 - 2013-06-12
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Academic lectureKoch, Henrik; Myhre, Rolf Heilemann; Hjertenæs, Eirik; Merás, Alfredo Sánchez de. (2013) Multi-level Coupled Cluster Models. VALCA2013-Very accurate and large computations and applications 2013 , Strand Hotel Fevik, Norway 2013-06-09 - 2013-06-12
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LectureHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2013) Atomic simulations in DuraMat. DuraMat group meeting , Kristiansand 2013-09-24 - 2013-09-25
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LectureKoch, Henrik. (2013) Second quantization based methods in quantum chemistry I,II,III. Invited Presentation , Pisa 2013-01-20 - 2013-01-30
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LectureKoch, Henrik. (2013) New aspects in multi-level coupled cluster theory. Invited Presentation , Valencia 2013-07-24 - 2013-07-24
2012
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Academic lectureKoch, Henrik. (2012) Reduced scaling electronic structure methods using Cholesky decomposition. Invited talk , University of Mauritius 2012-01-17 - 2012-01-17
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Academic lectureHjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. (2012) Benchmark data and DFT evaluation for sodium-graphite interactions: DFT in DuraMat. Norwegian Chemical Society - Annual meeting in the computational chemistry , Hamn på Senja 2012-06-12 - 2012-06-13
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PosterHjertenæs, Eirik; Koch, Henrik. (2012) Non-orthogonal Slater Determinants - NOSD. Sostrup Summer School in Quantum Chemistry and Molecular Properties , Ry 2012-07-01 - 2012-07-13