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Viser treff 1-50 av 89 << Forrige 1 2    Neste >>

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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