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Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics.
Elm, Jonas , Hyttinen, Noora , Lin, Jack J [et al.]
2019, The Journal of Physical Chemistry A, Article
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The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation.
Møller, Kristian H , Bates, Kelvin H , Kjaergaard, Henrik G
2019, The Journal of Physical Chemistry A, Article
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Two-Photon Excitation of Neat Aerated Solvents with Visible Light Produces Singlet Oxygen.
Bregnhøj, Mikkel , Ogilby, Peter R
2019, The Journal of Physical Chemistry A, Article
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Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV.
Bregnhøj, Mikkel , Strunge, Kris , Sørensen, Rasmus Juhl [et al.]
2019, The Journal of Physical Chemistry A, Article
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A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method.
Mesta, Murat , Chang, Jin Hyun , Shil, Suranjan [et al.]
2019, The Journal of Physical Chemistry A, Article
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Electronic Energy Levels of Dysprosium(III) ions in Solution. Assigning the Emitting State and the Intraconfigurational 4f-4f Transitions in the Vis-NIR Region and Photophysical Characterization of Dy(III) in Water, Methanol, and Dimethyl Sulfoxide.
Kofod, Nicolaj , Arppe-Tabbara, Riikka , Sørensen, Thomas Just
2019, The Journal of Physical Chemistry A, Article
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The Metal Hydride Problem of Computational Chemistry: Origins and Consequences.
Moltved, Klaus A , Kepp, Kasper P
2019, The Journal of Physical Chemistry A, Article
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X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory.
Myhre, Rolf H , Coriani, Sonia , Koch, Henrik
2019, The Journal of Physical Chemistry A, Article
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Room Temperature Gibbs Energies of Hydrogen-Bonded Alcohol Dimethylselenide Complexes.
Kjaersgaard, Alexander , Lane, Joseph R , Kjaergaard, Henrik G
2019, The Journal of Physical Chemistry A, Article
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What Electronic Structure Method Can Be Used in the Global Optimization of Nanoclusters?
Galvão, Breno R L , Viegas, Luís P
2019, The Journal of Physical Chemistry A, Article