Journal Article (205)
2014
Journal Article
Nikiforov, A.; Gamez, J. A.; Thiel, W.; ; Assessment of Approximate Computational Methods for Conical Intersections and Branching Plane Vectors in Organic Molecules. The Journal of Chemical Physics 2014, 141, 124122/1–124122/16.
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Bravo-Rodriguez, K.; ; Sanchez-Garcia, E. The Benzylperoxyl Radical as a Source of Hydroxyl and Phenyl Radicals. Chemistry – A European Journal 2014, 20, 12917–12923.
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Shafaat, H. S.; ; Pantazis, D. A.; ; ; ; ; ; Neese, F.; Lubitz, W.; ; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.
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Crespo-Otero, R.; ; Sanchez-Garcia, E.; ; Barbatti, M. Photo-Stability of Peptide-Bond Aggregates: N-Methylformamide Dimers. Physical Chemistry Chemical Physics 2014, 16, 18877–18887.
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Fazzi, D.; ; ; Electron Transport in Crystalline PCBM-Like Fullerene Derivatives: a Comparative Computational Study. Journal of Materials Chemistry C: Materials for Optical and Electronic Devices 2014, 2, 7313–7325.
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Fazzi, D.; Nature of Charge Carriers in a High Electron Mobility Naphthalenediimide Based Semiconducting Copolymer. 2014, 24, 5584–5593.
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Bistoni, G.; ; ; ; 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 2014, 53, 9907–9916.
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Loerbroks, C.; van Rijn, J.; Ruby, M.-P.; Tong, Q.; Schüth, F.; Thiel, W. Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal 2014, 20, 12298–12309.
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Al Shaal, M. G.; ; Palkovits, R. Efficient, Solvent-Free Hydrogenation of α-Angelica Lactone Catalysed by Ru/C at Atmospheric Pressure and Room Temperature. Chemical Communications 2014, 50, 10206–10209.
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Heyden, M. Ist Wasser Immer Gleich Wasser? – Einflüsse von Biomolekülen auf das Wasser ihrer Hydrathülle. GIT Labor-Fachzeitschrift 2014, No. 9, 48–51.
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Heyden, M.; ; Havenith, M. Comment on “Hydration and Mobility of Trehalose in Aqueous Solution.” The Journal of Physical Chemistry B 2014, 118, 10802–10805.
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Breidung, J.; Neese, F.; Thiel, W. Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+. Journal of Chemical Theory and Computation 2014, 10, 3807–3820.
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Bravo-Rodriguez, K.; ; ; ; ; Sanchez-Garcia, E.; ; ; Predicted Incorporation of Non-Native Substrates by a Polyketide Synthase Yields Bioactive Natural Product Derivatives. ChemBioChem: A European Journal of Chemical Biology 2014, 15, 1991–1997.
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Maganas, D.; ; ; ; DeBeer, S.; Schlögl, R.; Neese, F. 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 2014, 118, 20163–20175.
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Atanasov, M.; Neese, F.; ; 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 2014, 53, 9274–9283.
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Gulzar, N.; Schweitzer-Chaput, B.; Klussmann, M. Oxidative Coupling Reactions for the Functionalisation of C–H Bonds Using Oxygen. Catalysis Science & Technology 2014, 4, 2778–2796.
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Loerbroks, C.; ; ; ; Thiel, W. Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions. European Journal of Organic Chemistry 2014, No. 25, 5476–5486.
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Bistoni, G.; ; ; The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes. Organometallics 2014, 33, 4200–4208.
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Seidel, G.; Fürstner, A. A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct. Organometallics 2014, 33, 4336–4339.