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1 Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca.
PCMSolver: An open‐source library for solvation modeling. International Journal of Quantum Chemistry 2019 ;Volum 119.(1) s. 1-28
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2 Hansen, Klavs; Ryding, Mauritz Johan Olof; Uggerud, Einar.
Magic numbers and stabilities of heavy water clusters, (D2O)ND+, N = 3 −48. International Journal of Mass Spectrometry 2019 ;Volum 440. s. 14-19
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3 Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann; Kvaal, Simen; Schøyen, Øyvind Sigmundson.
Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States. Journal of Chemical Theory and Computation 2021 ;Volum 17.(1) s. 388-404
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4 Platania, Elena; Streeton, Noëlle Lynn Wenger; Lluveras-Tenorio, Anna; Vila, Anna; Buti, David; Caruso, Francesco; Kutzke, Hartmut; Karlsson, Arne; Colombini, Maria Perla; Uggerud, Einar.
Identification of green pigments and binders in late medieval painted wings from Norwegian churches. Microchemical journal (Print) 2020 ;Volum 156. s. -
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5 Platania, Elena; Streeton, Noëlle Lynn Wenger; Vila, Anna; Buti, David; Caruso, Francesco; Uggerud, Einar.
Investigation of mineralization products of lead soaps in a late medieval panel painting. Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2019 ;Volum 228. s. -
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6 Rebrov, O; Poline, M.; Ryding, Mauritz Johan Olof; Thomas, Richard D.; Uggerud, Einar; Larsson, Mats.
Non-covalently bonded diastereomeric adducts of amino acids and (S)-1-phenylethanol in low-energy dissociative collisions. Molecular Physics 2019
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7 Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik; Helgaker, Trygve.
A computational quantum-mechanical model of a molecular magnetic trap. Journal of Chemical Physics 2018 ;Volum 149.(24) s. 244112-1-244112-11
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8 Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik; Helgaker, Trygve.
A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field. Chemical Physics Letters 2020 ;Volum 761. s. 1-7
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9 Aeschimann, Walter; Kammer, Stephan; Staats, Stefanie; Schneider, Petra; Schneider, Gisbert; Rimbach, Gerald; Cascella, Michele; Stocker, Achim.
Engineering of a functional γ-tocopherol transfer protein. Redox Biology 2021 ;Volum 38.
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10 Alam, MD Mehboob; Beerepoot, Maarten; Ruud, Kenneth.
A generalized few-state model for the first hyperpolarizability. Journal of Chemical Physics 2020 ;Volum 152. s. -
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11 Alam, MD Mehboob; Misra, Ramprasad; Ruud, Kenneth.
Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes. Physical Chemistry, Chemical Physics - PCCP 2017 ;Volum 19. s. 29461-29471
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12 Alam, Mehboob; Ruud, Kenneth.
Two-photon absorption in host-guest complexes. Molecular Physics 2020 ;Volum 118. s. -
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13 Alessandri, Riccardo; Zulfikri, Habiburrahman; Autschbach, Jochen; Bolvin, Hélène.
Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding. Chemistry - A European Journal 2018 ;Volum 24.(21) s. 5538-5550
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14 Amtawong, Jaruwan; Balcells, David; Wilcoxen, Jarett; Handford, Rex; Biggins, Naomi; Nguyen, Andy I; Britt, David; Tilley, T. Don.
Isolation and Study of Ruthenium–Cobalt Oxo Cubanes Bearing a High-Valent, Terminal RuV–Oxo with Significant Oxyl Radical Character. Journal of the American Chemical Society 2019 ;Volum 141.(50) s. 19859-19869
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15 Amtawong, Jaruwan; Skjelstad, Bastian; Balcells, David; Tilley, T. Don.
Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic Chemistry 2020 ;Volum 59.(20) s. 15553-15560
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16 Andersen, Niels Højmark; Klæboe, Peter; Nielsen, Claus Jørgen; Shumberger, Brendan M.; Guirgis, Gamil A..
The Raman and infrared spectra, ab initio calculations and spectral assignments of 1,1-dicyclopropyl-2,2-dimethylethene (c-C3H5)2C]C(CH3)2. Journal of Molecular Structure 2019 ;Volum 1195. s. 528-541
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17 Anderson, Joel; Harrison, Robert J.; Sekino, Hideo; Sundahl, Bryan; Beylkin, Gregory; Fann, George I.; Jensen, Stig Rune; Sagert, Irina.
On derivatives of smooth functions represented in multiwavelet bases. Journal of Computational Physics: X 2019 ;Volum 4. s. 100033-
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18 Antonsen, Simen Gjelseth; Bunkan, Arne Joakim Coldevin; Mikoviny, Tomas; Nielsen, Claus Jørgen; Stenstrøm, Yngve H.; Wisthaler, Armin; Zardin, Erika.
Atmospheric chemistry of diazomethane – an experimental and theoretical study. Molecular Physics 2020 s. 1-8
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19 Antušek, Andrej; Repisky, Michal.
NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei. Physical Chemistry, Chemical Physics - PCCP 2020 ;Volum 22.(13) s. 7065-7076
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20 Antušek, Andrej; Repisky, Michal; Jaszunski, Michal; Jackowski, Karol; Makulski, Włodzimierz; Misiak, Maria.
Nuclear magnetic dipole moment of Bi-209 from NMR experiments. Physical Review A. Atomic, Molecular, and Optical Physics (PRA) 2018 ;Volum 98.(5) s. -
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21 Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; de Vico, Luca; Delcey, Michael; Galván, Ignacio Fdez.; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per-Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas Bondo; Pedraza-Gonzalez, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera.
Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics 2020 ;Volum 152.(21)
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22 Artus Suarez, Lluis.
Computational study on amide hydrogenolysis to methanol and amine.. FutureFeed Closing Seminar; 2018-08-16 - 2018-08-16
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23 Artus Suarez, Lluis.
Computational study on amide hydrogenolysis to methanol and amine.. NordCO2 Winter meeting; 2018-05-15 - 2018-05-16
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24 Artús Suàrez, Lluís.
Microkinetic modelling of CO2 reduction. NordCO2 summer school; 2019-10-01 - 2019-10-04
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25 Artús Suàrez, Lluís.
Workshop for COPASI microkinetic modelling. Workshop in microkinetic modelling with COPASI; 2019-03-26 - 2019-03-27
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26 Artús Suàrez, Lluís; Balcells, David; Nova, Ainara.
Rational Cocatalyst Design for Amide Hydrogenolysis Based on DFT Calculations. 10th Triennial Congress of the International Society for Theoretical Chemical Physics; 2019-07-11 - 2019-07-17
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27 Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile; Goldberg, Karen I.; Hazari, Nilay; Tilset, Mats; Nova, Ainara.
The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis 2018 ;Volum 8.(9) s. 8751-8762
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28 Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin; Nova, Ainara.
Rational selection of co-catalysts for the deaminative hydrogenation of amides. Chemical Science 2020 ;Volum 11.(8) s. 2225-2230
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29 Artus Suarez, Lluis; Nova, Ainara; Balcells, David; Tilset, Mats.
Computational study on the iron-catalyzed hydrogenation of amides to methanol and amines. Computational Catalysis for Sustanaible Chemistry; 2018-06-13 - 2018-06-15
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30 Artus Suarez, Lluis; Nova, Ainara; Balcells, David; Tilset, Mats.
Hydrogenation of amides to methanol and amines with an iron-based catalyst. A computational study.. International congres of quantum chemistry; 2018-06-18 - 2018-06-23
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31 Atsumi, Michiko.
The 13C nuclear magnetic shielding constants at the singlet excited states in CH2CCH2, CH2O, CH3CHO, CH3NH2, and CO. Chemical Physics Letters 2019 ;Volum 724. s. 86-89
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32 Austad, Jon; Borgoo, Alex; Tellgren, Erik; Helgaker, Trygve.
Bonding in the helium dimer in strong magnetic fields: The role of spin and angular momentum. Physical Chemistry, Chemical Physics - PCCP 2020 ;Volum 22.(41) s. 23502-23521
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33 Baardsen, Gustav; Rebolini, Elisa; Hansen, Audun Skau; Maschio, Lorenzo; Leikanger, Karl Roald; Pedersen, Thomas Bondo.
The divide-expand-consolidate method for extended systems. Modern Wavefunction Methods in Electronic Structure Theory; 2018-09-30 - 2018-10-05
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34 Balcells, David.
Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis. Invited talk at UiB Department of Chemistry (Norway); 2020-03-05
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35 Balcells, David.
Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts. Invited talk at BYU Department of Chemistry (USA); 2020-10-08
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36 Balcells, David.
Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions. GEQO 2018; 2018-09-03 - 2018-09-07
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37 Balcells, David.
Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions. RCTF 2018; 2018-10-08 - 2018-10-12
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38 Balcells, David.
Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ICIQ Friday Seminars; 2018-03-02
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39 Balcells, David; Clot, Eric; Macgregor, Stuart A.; Maseras, Feliu; Perrin, Lionel.
A career in catalysis: Odile Eisenstein. ACS Catalysis 2019 ;Volum 9.(11) s. 10375-10388
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40 Balcells, David; Nova, Ainara.
Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ACS Catalysis 2018 ;Volum 8.(4) s. 3499-3515
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41 Balcells, David; Skjelstad, Bastian.
tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of Chemical Information and Modeling 2020 ;Volum 60.(12) s. 6135-6146
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42 Barth, Emily; Davis, Ryan; Beromi, Megan Mohadjer; Walden, Andrew; Balcells, David; Brudvig, Gary W.; Dardir, Amira; Hazari, Nilay; Lant, Hannah M.C.; Mercado, Brandon Q.; Peczak, Ian.
Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates. Organometallics 2019 ;Volum 38.(17) s. 3377-3387
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43 Bast, Radovan; Di Remigio, Roberto.
CMake Cookbook. : Packt Publishing 2018 (ISBN 9781788470711) 506 s.
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44 Beerepoot, Maarten; Alam, MD Mehboob; Bednarska, Joanna; Bartkowiak, Wojciech; Ruud, Kenneth; Zalesny, Robert.
Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths. Journal of Chemical Theory and Computation 2018 ;Volum 14.(7) s. 3677-3685
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45 Berntsen, Linn Neerbye; Nova, Ainara; Wragg, David; Sandtorv, Alexander Harald.
Cu-catalyzed N-3-Arylation of Hydantoins Using Diaryliodonium Salts. Organic Letters 2020 ;Volum 22.(7) s. 2687-2691
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46 Blaziak, Kacper; Tzeli, Demeter; Xantheas, Sotiris S.; Uggerud, Einar.
The activation of carbon dioxide by first row transition metals (Sc–Zn). Physical Chemistry, Chemical Physics - PCCP 2018 ;Volum 20.(39) s. 25495-25505
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47 Bodenstein, Tilmann; Kvaal, Simen.
A multireference coupled-cluster method based on the bivariational principle. Warsaw Molecular Electronic Structure virtual conference; 2020-09-01 - 2020-09-04
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48 Bodenstein, Tilmann; Kvaal, Simen.
A state-specific multireference coupled-cluster method based on the bivariational principle. Journal of Chemical Physics 2020 ;Volum 153.(2) s. -
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49 Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula.
MiMiC: Multiscale Modeling in Computational Chemistry. Frontiers in Molecular Biosciences 2020 ;Volum 7. s. -
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50 Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin Peter; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula.
Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC. Journal of Chemical Theory and Computation 2019 ;Volum 15.(10) s. 5601-5613
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