Journal Article (205)

2012
Journal Article
Heggen, B.; Lan, Z.; Thiel, W. Nonadiabatic Decay Dynamics of 9H-Guanine in Aqueous Solution. Physical Chemistry Chemical Physics 2012, 14, 8137–8146.
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Homem, M. G. P.; López-Castillo, A.; Barbatti, M. C.; Rosa, L. F. S.; Iza, P.; Cavasso-Filho, R. L.; Farenzena, L. S.; Lee, M. T.; Iga, I. 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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Kungwan, N.; Plasser, F.; Aquino, A. J. A.; Barbatti, M. C.; Wolschann, P.; Lischka, H. 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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Lan, Z.; Nonell, S.; 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.; Findeisen, M.; Berger, S. 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.; Eckerlebe, H. SANS Analysis of Opal Structures Made by the Capillary Deposition Method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2012, 14, 10324–10331.
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Nordin, M.; Liao, R.-Z.; Ahlford, K.; Adolfsson, H.; Himo, F. 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.; Ruppert, A.; Weinberg, K. 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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Plasser, F.; Barbatti, M. C.; Aquino, A. J. A.; Lischka, H. Electronically Excited States and Photodynamics: a Continuing Challenge. Theoretical Chemistry Accounts 2012, 131, 1073.
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Plasser, F.; Granucci, G.; Pittner, J.; Barbatti, M.; Persico, M.; Lischka, H. 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.; Li, H.; Hua, L.; Orzechowski, L.; Yan, K.; Feng, B.; Pan, Z.; Theyssen, N.; Leitner, W.; Hou, Z. 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.; Jansen, G. 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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Sander, W.; Roy, S.; 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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Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B. Photochemical Dynamics of E-IPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.
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