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2017
1 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
 
2 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
 
3 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
 
4 Kjønstad, Eirik Fadum; Heilemann Myhre, Rolf; Martinez, Todd J.; Koch, Henrik.
Crossing conditions in coupled cluster theory. Journal of Chemical Physics 2017 ;Volum 147. s. 164105-
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5 Kjønstad, Eirik Fadum; Koch, Henrik.
Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. Journal of Physical Chemistry Letters 2017 ;Volum 8. s. 4801-4807
NTNU Untitled
 
6 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
 
7 Wolf, T. J. A.; Myhre, Rolf H.; Cryan, J. P.; Coriani, Sonia; Squibb, R. J.; Battistoni, A.; Berrah, N.; Bostedt, C.; Bucksbaum, P.; Coslovich, G.; Feifel, R.; Gaffney, K. J.; Grilj, J.; Martinez, T. J.; Miyabe, S.; Moeller, S. P.; Mucke, M.; Natan, A.; Obaid, R.; Osipov, T.; Plekan, O.; Wang, S.; Koch, Henrik; Gühr, M..
Probing ultrafast ππ*/nπ* internal conversion inorganic chromophores via K-edge resonantabsorption. Nature Communications 2017 (8) s. -
NTNU UiO Untitled
 
2016
8 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
 
9 Dundas, Karen Oda Hjorth.
Density-Based Formulation of Multi-Level Hartree-Fock Theory. : NTNU, IKJ 2016 51 s.
NTNU Untitled
 
10 Falck, Merete.
A Study of Thymine to Support Experimentalists. : NTNU-IKJ 2016 102 s.
NTNU Untitled
 
11 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
 
12 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
 
13 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
 
14 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
 
15 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
 
16 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
 
17 Heilemann Myhre, Rolf; Koch, Henrik.
The multilevel CC3 coupled cluster model. Journal of Chemical Physics 2016 ;Volum 145.(4) s. 044111-
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18 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
 
19 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
 
20 Hjertenæs, Eirik; Trinh, Thuat; Koch, Henrik.
Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP 2016 ;Volum 18. s. 17831-17835
NTNU Untitled
 
21 Kjønstad, Eirik F..
Symmetric Coupled Cluster Theory. : NTNU-IKJ 2016 83 s.
NTNU Untitled
 
22 Kjønstad, Eirik.
Symmetric Coupled Cluster Theory. : NTNU 2016 81 s.
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23 Myhre, Rolf Heilemann.
Multilevel coupled cluster theory. Trondheim: NTNU 2016 ;Volum 2016.242 s. Doktoravhandlinger ved NTNU(267)
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24 Olsen, Gerhard Henning.
Ferroelectric Tungsten Bronzes. Trondheim: Norwegian University of Science and Technology 2016 (ISBN 978-82-326-1812-5) 192 s.
NTNU Untitled
 
25 Stakvik, Linda.
Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach. : NTNU, IKJ 2016 65 s.
NTNU Untitled
 
26 Wolf, Thomas J. A.; Battistoni, Andrea; Berrah, Nora; Bucksbaum, Philip H.; Coffee, Ryan; Coriani, Sonia; Coslovich, Giacomo; Cryan, James P.; Feifel, Raimund; Gaffney, Kelly; Grilj, Jakob; Koch, Henrik; Martinez, Todd J.; Moeller, S. P.; Mucke, Melanie; Myhre, Rolf Heilemann; Natan, Adi; Obaid, Razib; Osipov, Timur; Plekan, Oksana; Sage, Alexander; Squibb, Richard; Wang, S.; Gühr, Markus.
Elucidating the photoprotection mechanism of thymine by transient NEXAFS spectroscopy in the gas phase. Photoionization & Photodetachment Gordon Research Conference; 2016-02-07 - 2016-02-12
NTNU Untitled
 
2015
27 Coriani, Sonia; Koch, Henrik.
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. Journal of Chemical Physics 2015 ;Volum 143.(18) s. -
NTNU Untitled
 
28 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations of Fluorinated Alcohols and Amines. Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU Untitled
 
29 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations of Fluorinated Alcohols and Amines: The Role of Basis Set Convergence. 10th European Conference on Computational Chemistry (EuCO-CC 2015); 2015-08-31 - 2015-09-03
NTNU Untitled
 
30 Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur.
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A 2015 ;Volum 119.(40) s. 10195-10203
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2014
31 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.
The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ;Volum 4.(3) s. 269-284
FFI MET NR NTNU UiO UiT Untitled
 
32 Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo.
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. Journal of Chemical Physics 2014 ;Volum 141.(22)
NTNU Untitled
 
33 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Atomistic simulations in DuraMat. Project Meeting; 2014-05-22 - 2014-05-22
NTNU SINTEF Untitled
 
34 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
DFT calculations of sodium-PAH van der Waals-complexes. Project Meeting; 2014-10-28 - 2014-10-28
NTNU SINTEF Untitled
 
35 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Quantum chemical investigation of sodium diffusion through graphite. MOLEC 2014, European Conference on the Dynamics of Molecular Systems; 2014-08-24 - 2014-08-29
NTNU SINTEF Untitled
 
36 Myhre, Rolf Heilemann; Sanchez De Meras, Alfredo M J; Koch, Henrik.
Multi-level coupled cluster theory. Journal of Chemical Physics 2014 ;Volum 141.(22)
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37 Skjelbred, Kristin Marie.
Calculation of Transition Moments Using the Extended Coupled Cluster Model ECC2. : NTNU, IKJ 2014 60 s.
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38 Skjelbred, Kristin Marie; Myhre, Rolf Heilemann; Koch, Henrik; de Merás, Alfredo Sánchez.
MLCC - Multi Level Coupled Cluster Theory. Norsk kjemisk selskaps landsmøte; 2014-10-29 - 2014-10-30
NTNU Untitled
 
2013
39 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Assessment of density functionals for van der Waals complexes of sodium and benzene. Molecular Physics 2013 ;Volum 111.(9-11) s. 1211-1218
NTNU SINTEF Untitled
 
40 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Atomic simulations in DuraMat. DuraMat group meeting; 2013-09-24 - 2013-09-25
NTNU SINTEF Untitled
 
41 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Quantum chemical investigations of sodium diffusion through graphite. Very Accurate and Large Computations and Applications; 2013-06-09 - 2013-06-12
NTNU SINTEF Untitled
 
42 Koch, Henrik.
New aspects in multi-level coupled cluster theory. Invited Presentation; 2013-07-24 - 2013-07-24
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43 Koch, Henrik.
Second quantization based methods in quantum chemistry I,II,III. Invited Presentation; 2013-01-20 - 2013-01-30
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44 Koch, Henrik; Myhre, Rolf Heilemann; Hjertenæs, Eirik; Sánchez de Merás, Alfredo.
Multi-level Coupled Cluster Models. VALCA2013-Very accurate and large computations and applications 2013; 2013-06-09 - 2013-06-12
NTNU Untitled
 
45 Myhre, Rolf Heilemann; de Merás, Alfredo Sánchez; Koch, Henrik.
The extended CC2 model ECC2. Molecular Physics 2013 ;Volum 111.(9-11) s. 1109-1118
NTNU Untitled
 
46 Myhre, Rolf Heilemann.
Development and implementation of extended CC2 models. : NTNU, IKJ 2013 103 s.
NTNU Untitled
 
47 Tveeikrem, Marit Elise Endresen.
Quantum Chemical Calculations on the Physisorption of Molecular Hydrogen on N-doped Graphene. : NTNU, IKJ 2013 53 s.
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2012
48 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik.
Benchmark data and DFT evaluation for sodium-graphite interactions: DFT in DuraMat. Norwegian Chemical Society - Annual meeting in the computational chemistry; 2012-06-12 - 2012-06-13
NTNU SINTEF Untitled
 
49 Hjertenæs, Eirik; Koch, Henrik.
Non-orthogonal Slater Determinants - NOSD. Sostrup Summer School in Quantum Chemistry and Molecular Properties; 2012-07-01 - 2012-07-13
NTNU Untitled
 
50 Koch, Henrik.
Reduced scaling electronic structure methods using Cholesky decomposition. Invited talk; 2012-01-17 - 2012-01-17
NTNU Untitled
 
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