Journal Article (205)
41.
Journal Article
141, pp. 124122/1 - 124122/16 (2014)
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules. The Journal of Chemical Physics 42.
Journal Article
20 (40), pp. 12917 - 12923 (2014)
The Benzylperoxyl Radical as a Source of Hydroxyl and Phenyl Radicals. Chemistry – A European Journal 43.
Journal Article
136 (38), pp. 13399 - 13409 (2014)
Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 44.
Journal Article
141, pp. 124101/1 - 124101/13 (2014)
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. The Journal of Chemical Physics 45.
Journal Article
16 (35), pp. 18877 - 18887 (2014)
Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics 46.
Journal Article
2 (35), pp. 7313 - 7325 (2014)
Electron transport in crystalline PCBM-like fullerene derivatives: a comparative computational study. Journal of Materials Chemistry C: Materials for Optical and Electronic Devices 47.
Journal Article
24 (35), pp. 5584 - 5593 (2014)
Nature of Charge Carriers in a High Electron Mobility Naphthalenediimide Based Semiconducting Copolymer. Advanced Functional Materials 48.
Journal Article
53 (18), pp. 9907 - 9916 (2014)
When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0/+. Inorganic Chemistry 49.
Journal Article
20 (38), pp. 12298 - 12309 (2014)
Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal 50.
Journal Article
50 (71), pp. 10206 - 10209 (2014)
Efficient, solvent-free hydrogenation of α-angelica lactone catalysed by Ru/C at atmospheric pressure and room temperature. Chemical Communications 51.
Journal Article
Ist Wasser immer gleich Wasser? – Einflüsse von Biomolekülen auf das Wasser ihrer Hydrathülle. GIT Labor-Fachzeitschrift (9), pp. 48 - 51 (2014)
52.
Journal Article
118 (36), pp. 10802 - 10805 (2014)
Comment on “Hydration and Mobility of Trehalose in Aqueous Solution”. The Journal of Physical Chemistry B 53.
Journal Article
10 (9), pp. 3807 - 3820 (2014)
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+. Journal of Chemical Theory and Computation 54.
Journal Article
15 (13), pp. 1991 - 1997 (2014)
Predicted Incorporation of Non-native Substrates by a Polyketide Synthase Yields Bioactive Natural Product Derivatives. ChemBioChem: A European Journal of Chemical Biology 55.
Journal Article
118 (35), pp. 20163 - 20175 (2014)
Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2. The Journal of Physical Chemistry C 56.
Journal Article
53 (17), pp. 9274 - 9283 (2014)
Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [CrIII(HXVW7O28)2]13– (X = P, As) with Exceptionally Large Magnetic Anisotropy. Inorganic Chemistry 57.
Journal Article
4 (9), pp. 2778 - 2796 (2014)
Oxidative coupling reactions for the functionalisation of C–H bonds using oxygen. Catalysis Science & Technology 58.
Journal Article
Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions. European Journal of Organic Chemistry (25), pp. 5476 - 5486 (2014)
59.
Journal Article
33 (16), pp. 4200 - 4208 (2014)
The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes. Organometallics 60.
Journal Article
33 (16), pp. 4336 - 4339 (2014)
A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct. Organometallics