2001-2003 « Sierka Lab – Computational Materials Science

2001-2003

18.	Density Functional Study of Palladium Clusters P. Nava, M. Sierka, R. Ahlrichs Phys. Chem. Chem. Phys. 2003, 5, 3372-3381
17.	Template Synthesis and Theoretical Investigation of [Cu^II₂Cu^I₃K₆(μ₆‐Cl)(μ₃‐O^tBu)₁₂]: The First Mixed‐Valence Copper Alkoxid R. Ahlrichs, C. E. Anson, D. Fenske, O. Hampe, A. Rothenberger, M. Sierka Angew. Chem. Int. Ed. 2003, 42, 4036-4039; Angew. Chem. 2003, 115, 4169-4172
16.	Fast Evaluation of the Coulomb Potential for Electron Densities Using Multipole Accelerated Resolution of Identity Approximation M. Sierka, A. Hogekamp, R. Ahlrichs J. Chem. Phys. 2003, 118, 9136-9148
15.	Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts L. A. Clark, M. Sierka, J. Sauer J. Am. Chem. Soc. 2003, 125, 2136-2141
14.	Translational Proton Motion in Zeolite H-ZSM-5. Energy Barriers and Jump Rates From DFT Calculations M. E. Franke, M. Sierka, U. Simon, J. Sauer Phys. Chem. Chem. Phys. 2002, 4, 5207-5216
13.	Relative Stability of Alkoxides and Carbocations in Zeolites. QM/MM Embedding and QM Calculations Applying Periodic Boundary Conditions L. A. Clark, M. Sierka, J. Sauer In: Impact of Zeolites and other Porous Materials on the New Technologies at the Beginning of the New Millennium; R. Aiello, G. Giordano, F. Testa (Eds.) Studies in Surface Science and Catalysis, Vol. 142, Elsevier, Amsterdam 2002, 643-647
12.	Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations M. Sierka, J. Sauer J. Phys. Chem. B 2001, 105, 1603-1613
11.	Proton Jumps in Dehydrated Acidic Zeolite Catalysts. Rate Predictions Based on ab Initio Calculations M. Sierka, J. Sauer In: Zeolites and Mesoporous Materials at the Dawn of the 21st Century; A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Eds.) Studies in Surface Science and Catalysis, Vol. 135, Elsevier, Amsterdam 2001, 148-155
10.	A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5 M. E. Franke, M. Sierka, J. Sauer, U. Simon In: Mater. Res. Soc. Symp. Proc., Fall Meeting 2000: Solid-State Chemistry of Inorganic Materials III ; M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (Eds.) Vol. 658, Materials Research Society, Warrendale, 2001, GG7.4.1.-GG7.4.5