Cristin

2021
1.	Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Goletto, Linda; Koch, Henrik. Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation 2021 ;Volum 17. s. 714-726 NTNU Untitled

2.	Gulania, Sahil; Kjønstad, Eirik Fadum; Stanton, John F.; Koch, Henrik; Krylov, Anna I.. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. Journal of Chemical Physics 2021 ;Volum 154.(11) s. 114115-1-114115-18 NTNU Untitled

3.	Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry 2021 ;Volum 42.(20) s. 1419-1429 NTNU Untitled

4.	Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. A new and efficient implementation of CC3. Journal of Chemical Theory and Computation 2021 ;Volum 17. s. 117-126 NTNU Untitled

5.	Haugland, Tor Strømsem; Schäfer, Christian; Ronca, Enrico; Rubio, Angel; Koch, Henrik. Intermolecular interactions in optical cavities: An ab initio QED study. Journal of Chemical Physics 2021 ;Volum 154. s. 1-11 NTNU Untitled

6.	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. Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions 2021 ;Volum 228. s. 555-570 NTNU Untitled
2020
7.	Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. ChemRxiv 2020 NTNU Untitled

8.	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. eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics 2020 ;Volum 152.(18) s. 184103-184103-13 NTNU Untitled

9.	Folkestad, Sarai Dery; Koch, Henrik. Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations. Journal of Chemical Theory and Computation 2020 ;Volum 16.(11) s. 6869-6879 NTNU Untitled

10.	Giovannini, Tommaso; Koch, Henrik. Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation 2020 ;Volum 17.(1) s. 139-150 NTNU Untitled

11.	Haugland, Tor S.; Enrico, Ronca; Kjønstad, Eirik Fadum; Rubio, Angel; Koch, Henrik. Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X 2020 (10) s. - NTNU Untitled

12.	Kjønstad, Eirik Fadum; Folkestad, Sarai Dery; Koch, Henrik. Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. Journal of Chemical Physics 2020 ;Volum 153.(1) s. 014104- NTNU Untitled

13.	Kjønstad, Eirik Fadum; Koch, Henrik. Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics. Journal of Chemical Theory and Computation 2020 ;Volum 17.(1) s. 127-138 NTNU Untitled

14.	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. eT - an electronic structure program. https://gitlab.com/eT-program/eT https://gitlab.com/eT-program/eT 2020 NTNU Untitled

15.	Skeidsvoll, Andreas Sæther; Balbi, Alice; Koch, Henrik. Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Physical Review A (PRA) 2020 ;Volum 102.(2) Suppl. 023115 s. - NTNU Untitled

16.	Torsha, Moitra; Aurora, Ponzi; Koch, Henrik; Coriani, Sonia; Decleva, Piero. Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters 2020 ;Volum 11.(13) s. 5330-5337 Untitled
2019
17.	Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets. Advances in Quantum Chemistry 2019 ;Volum 79. s. 241-261 NTNU Untitled

18.	Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia. 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 2019 ;Volum 151.(14) s. 144107-1-144107-10 NTNU Untitled

19.	Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics 2019 ;Volum 150.(19) s. 194112- NTNU Untitled

20.	Folkestad, Sarai Dery; Koch, Henrik. Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation 2019 (16) s. 179-189 NTNU Untitled

21.	Folkestad, Sarai Dery; Koch, Henrik. Performance of MLCC2 and MLCCSD. NKS Quantum Chemistry Meeting; 2019-10-08 - 2019-10-09 NTNU Untitled

22.	Haugland, Tor S.. Modeling Chemistry in QED Cavities using Coupled Cluster. Trondheim: Norges teknisk-naturvitenskapelige universitet 2019 69 s. NTNU Untitled

23.	Kjønstad, Eirik Fadum; Koch, Henrik. An Orbital Invariant Similarity Constrained Coupled Cluster Model. Journal of Chemical Theory and Computation 2019 ;Volum 15.(10) s. 5386-5397 NTNU Untitled

24.	Myhre, Rolf Heilemann; Coriani, Sonia; Koch, Henrik. X-ray and UV spectra of glycine within coupled cluster linear response theory. Journal of Physical Chemistry A 2019 ;Volum 123.(45) s. 9701-9711 NTNU UiO Untitled

25.	Wolf, Thomas J. A.; Parrish, Robert M; Myhre, Rolf Heilemann; Martinez, Todd J.; Koch, Henrik; Gühr, Marcus. Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy. Journal of Physical Chemistry A 2019 ;Volum 123.(32) s. 6897-6903 NTNU Untitled
2018
26.	Fales, B Scott; Seritan, Stefan; Settje, Nick F; Levine, Benjamin G; Koch, Henrik; Martinez, Todd J.. Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation 2018 ;Volum 14.(8) s. 4139-4150 NTNU Untitled

27.	Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. Efficient Cholesky decomposition algorithms for multilevel methods. Methods and Algorithms in Quantum Chemistry; 2018-12-13 - 2018-12-15 NTNU Untitled

28.	Haghdani, Shokouh. Optical rotation from coupled cluster and density functional theories. Trondheim: NTNU 2018 (ISBN 978-82-326-2860-5) ;Volum 2018.128 s. Doktoravhandlinger ved NTNU(31) NTNU Untitled

29.	Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik. A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics 2018 ;Volum 148:064106.(6) Suppl. https://aip.scitatio s. 1-8 NTNU UiO Untitled
2017
30.	Folkestad, Sarai Dery; Høyvik, Ida-Marie; Koch, Henrik. 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 NTNU Untitled

31.	Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A 2017 ;Volum 121.(5) s. 4765-4777 NTNU Untitled

32.	Høyvik, Ida-Marie; Heilemann Myhre, Rolf; Koch, Henrik. Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics 2017 ;Volum 146.(14) NTNU UiO Untitled

33.	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. Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption. Nature Communications 2017 ;Volum 8.(1) s. - NTNU Untitled

34.	Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik. Crossing conditions in coupled cluster theory. Journal of Chemical Physics 2017 ;Volum 147.(16) NTNU Untitled

35.	Kjønstad, Eirik Fadum; Koch, Henrik. Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters 2017 ;Volum 8.(19) s. 4801-4807 NTNU Untitled

36.	Koch, Henrik. A Single Electron's Tiny Leap Sets Off 'Molecular Sunscreen' Response. Newswise.com [Internett] 2017-06-22 NTNU Untitled

37.	Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie. Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation 2017 ;Volum 13.(11) s. 5282-5290 NTNU Untitled

38.	Vinje, Jakob; Falck, Merete; Mazzola, Federico; Cooil, Simon Phillip; Koch, Henrik; Høyvik, Ida-Marie; Wells, Justin. Tautomerization of thymine using ultraviolet light. Langmuir 2017 ;Volum 33.(38) s. 9666-9672 NTNU Untitled
2016
39.	Coriani, Sonia; Cukras, Janusz; Myhre, Rolf Heilemann; Koch, Henrik. Coupled Cluster Studies of Photoionization, Photodetach- ment and X-ray Photoabsorption. Photoionization & Photodetachment Gordon Research Conference; 2016-02-07 - 2016-02-12 NTNU Untitled

40.	Dundas, Karen Oda Hjorth. Density-Based Formulation of Multi-Level Hartree-Fock Theory. : NTNU, IKJ 2016 51 s. NTNU Untitled

41.	Falck, Merete. A Study of Thymine to Support Experimentalists. : NTNU-IKJ 2016 102 s. NTNU Untitled

42.	Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof. Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A 2016 ;Volum 120. s. 7351-7360 NTNU Untitled

43.	Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. Implicit and Explicit Solvent Effects on Optical Rotation for Molecules with Internal Hydrogen Bonds. 6th EuCheMs Chemistry Congress; 2016-09-11 - 2016-09-15 NTNU Untitled

44.	Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. Optical Rotation Calculations for a Group of Fluorinated Alcohols and Amines. 17th Tetrahedron Symposium; 2016-06-28 - 2017-07-01 NTNU Untitled

45.	Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A 2016 ;Volum 120.(40) s. 7973-7986 NTNU Untitled

46.	Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik. Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation 2016 ;Volum 12. s. 535-548 NTNU Untitled

47.	Heilemann Myhre, Rolf; Coriani, Sonia; Koch, Henrik. Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation 2016 ;Volum 12.(6) s. 2633-2643 NTNU Untitled

48.	Heilemann Myhre, Rolf; Koch, Henrik. The multilevel CC3 coupled cluster model. Journal of Chemical Physics 2016 ;Volum 145:044111.(4) s. 1-10 NTNU Untitled

49.	Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik. Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. ChemPhysChem 2016 ;Volum 17.(18) s. 2908-2915 NTNU SINTEF Untitled

50.	Hjertenæs, Eirik; Nguyen, Anh Quynh Ngoc; Koch, Henrik. A ReaxFF force field for sodium intrusion in graphitic cathodes. Physical Chemistry, Chemical Physics - PCCP 2016 ;Volum 18.(46) s. 31431-31440 NTNU Untitled

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