Journal Article (205)
2012
Journal Article
Heggen, B.; ; Thiel, W. Nonadiabatic Decay Dynamics of 9H-Guanine in Aqueous Solution. Physical Chemistry Chemical Physics 2012, 14, 8137–8146.
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Barbatti, M. C.; ; ; ; ; ; Experimental and Theoretical Investigations on Photoabsorption and Photoionization of Trimethylphosphate in the Vacuum-Ultraviolet Energy Range. The Journal of Chemical Physics 2012, 137, 184305.
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Izsák, R.; Hansen, A.; Neese, F. The Resolution of Identity and Chain of Spheres Approximations for the LPNO-CCSD Singles Fock Term. Molecular Physics 2012, 110, 2413–2417.
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Klussmann, M. Chemical Models for the Origin of Biological Homochirality. Genesis - In The Beginning: Precursors of Life, Chemical Models and Early Biological Evolution. Cellular Origin, Life in Extreme Habitats and Astrobiology series 2012, 22, 491–507.
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Kröner, D.; Götze, J. P. Modeling of a Violaxanthin-Chlorophyll b Chromophore Pair in its LHCII Environment Using CAM-B3LYP. Journal of Photochemistry and Photobiology B: Biology 2012, 109, 12–19.
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Barbatti, M. C.; ; The Effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2,(2'-Hydroxyphenyl)Benzothiazole: a TDDFT Molecular Dynamics Study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2012, 14, 9016–9025.
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Barbatti, M. C. Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene. The Journal of Physical Chemistry A 2012, 116, 336–3376.
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Leutzsch, M.; ; Aligned Deuterochloroform in Cross-Linked Polystyrene as a New Sample for Adjusting the Magic Angle in HR-MAS. Magnetic Resonance in Chemistry 2012, 50, 5–6.
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Liao, R.-Z.; Thiel, W. Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase. Journal of Chemical Theory and Computation 2012, 8, 3793–3803.
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Marlow, F.; Sharifi, P.; SANS Analysis of Opal Structures Made by the Capillary Deposition Method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2012, 14, 10324–10331.
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Liao, R.-Z.; ; ; Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2012, 4, 1095–1104.
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Palkovits, R.; ; Hydrogenolysis Goes Bio: From Carbohydrates and Sugar Alcohols to Platform Chemicals. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2012, 5, 2564–2601.
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Palkovits, R.; Tajvidi, K.; Pupovac, K.; Kükrek, M. Copper-Based Catalysts for Efficient Valorization of Cellulose. CHEMSUSCHEM 2012, 5, 2139–2142 .
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Barbatti, M. C.; ; Electronically Excited States and Photodynamics: a Continuing Challenge. Theoretical Chemistry Accounts 2012, 131, 1073.
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Barbatti, M.; ; Surface Hopping Dynamics Using a Locally Diabatic Formalism: Charge Transfer in the Ethylene Dimer Cation and Excited State Dynamics in the 2-Pyridone Dimer. The Journal of Chemical Physics 2012, 137, 22A514.
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Qiao, Y.; ; ; Orzechowski, L.; Yan, K.; ; ; Theyssen, N.; Leitner, W.; Peroxometalates Immobilized on Magnetically Recoverable Catalysts for Epoxidation. ChemPlusChem 2012, 77, 1128–1138.
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Rinaldi, R.; Wang, X. Solvent Effects on the Hydrogenolysis of Diphenyl Ether with Raney Nickel and their Implications for the Conversion of Lignin. CHEMSUSCHEM 2012, 5, 1455–1466.
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Sánchez-García, E.; Competition between H···π and H···O Interactions in Furan Heterodimers. The Journal of Physical Chemistry A 2012, 116, 5689–5697.
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Polyak, I.; Ramirez-Anguita, J. M.; Sánchez-García, E. The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society 2012, 134, 8222–8230.
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Koslowski, A.; Thiel, W.; Photochemical Dynamics of E-IPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.
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