Publikationen der Arbeitsgruppe Quantenchemie (Prof. Sauer)

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Arbeitsgruppe Quantenchemie

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Angenommene Arbeiten
									2010
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2010	2009	2008	2007	2006	2005
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Zur Veröffentlichung angenommene Arbeiten

2012

R. Włodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Uhlrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikutdinov, H. J. Freund
Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)
Phys. Rev. B 85 (2012) 085403-1 - 085403-8
M. Haertelt, A. Fielicke, G. Meijer,K. Kwapień, M. Sierka, J. Sauer
Structure determination of neutral MgO clusters - hexagonal nanotubes and cages
Phys. Chem. Chem. Phys. 14 (2011) 2849 - 2856
L. Lichtenstein, C. Büchner, B. Yang, S. Shaikutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H.-J. Freund
The Atomic Structure of a Metal Supported Vitreous Thin Silica Film
Angew. Chem. Int. Ed. 51 (2012) 404-407; Angew. Chem. 124 (2012) 416-420
A. Schüller, D. Blauth, J. Seifert, M. Busch, H. Winter, K. Gärtner, R. Włodarczyk, J. Sauer, M. Sierka
Fast atom diffraction during grazing scattering from a MgO(001) surface
Surf. Sci. 606 (2011) 161-173

2011

S. Tosoni, A. D. Boese, J. Sauer
Interaction between Gold Atoms and Thio-aryl Ligands on the AU(111) Surface
J. Phys. Chem. C 115 (2011) 24871 - 24879.
L. Valenzano, B. Civalleri, K. Sillar, J. Sauer
Heats of Adsorption of CO and CO₂ in Metal-Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M= Mg, Ni, Zn)
J. Phys. Chem. C 115 (2011) 21777 - 21784.
L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer
Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies
J. Phys. Chem. C 115 (2011) 21785 - 21790.
A. M. Burow, T. Wende, M. Sierka, R. Włodarczyk, J. Sauer, P. Claes, L. Jiang, G. Meijer, P. Lievens, K. R. Asmis
Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters
Phys. Chem. Chem. Phys. 13 (2011) 19393 - 19400.
U. Specht, M. Busch, J. Seifert, A. Schüller, H. Winter, K. Gärtner, R. Włodarczyk, M. Sierka, J. Sauer
Rainbow Scattering under axial surface channeling from a KCl(001) surface
Phys. Rev. B 84 (2011) 125440-1 - 125440-10.
L. Jiang, T. Wende, P. Claes, S. Bhattacharyya, M. Sierka, G. Meijer, P. Lievens, J. Sauer, K. R. Asmis
Electron distribution in Partially Reduced Mixed metal Oxide Systems: Infrared Spectroscopy of Ce_mV_nO_o⁺Gas-Phase Clusters
J. Phys. Chem. A 115 (2011) 11187 - 11192.
W. Unterberger, T. J. Lerotholi, E. A. Kröger, M. J. Knight, D. A. Duncan, D. Kreikemeyer-Lorenzo, K. A. Hogan, D. C. Jackson, R. Włodarczyk, M. Sierka, J. Sauer, D. P. Woodruff
Local hydroxyl adsorption geometry on TiO₂(110)
Phys. Rev. B 84 (2011) 115461-1 - 115461-7
C. Guo, K. Hermann, M. Hävecker, J. P. Thielemann, P. Kube, L. Gregoriades, A. Trunschke, J. Sauer, R. Schlögl
Structural Analysis of Silica-Supported Molybdena Based on X-Ray Spectroscopy: Quantum Theory and Experiment
J. Phys. Chem. C 115 (2011) 15449 - 15458.
M. Tonigold, Y. Lu, A. Mavrantonakis, A. Puls, R. Staudt, J. Möllmer, J. Sauer, D. Volkmer
Pyrazolate-Based Cobalt(II)-Containing Metal-Organic Frameworks in Heterogeneous Catalytic Oxidation Reactions: Elucidating the Role of Entatic States for Biomimetic Oxidation Processes
Chem. Eur. J. 17 (2011) 8671 - 8695.
Y. Romanyshyn, S. Guimond, D. Göbke, J. M. Sturm, H. Kuhlenbeck, J. Döbler, M. V. Ganduglia-Pirovano, J. Sauer, H.-J. Freund
Methanol Adsorption on V₂O₃(0001)
Top. Catal. 54 (2011) 669-684.
J. Sauer
Quantenmechanische Modellierung - Einblicke in die atomaren Deatails chemischer Systeme
Nova Acta Leopoldina NF 110, Nr. 377, (2011) 99 - 117.
J.F. Jerratsch, X. Shao, N. Nilius, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, J. Sauer
Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory
Phys. Rev. Lett. 106 (2011) 246801-1 - 246801-4.
C. Popa, M. V. Ganduglia-Pirovano, J. Sauer
Periodic Density Functional Theory Study of VO_n Species Supported on the CeO₂(111) Surface
J. Phys. Chem. C 115 (2011) 7399 - 7410.
R. Włodarczyk, M. Sierka, K. Kwapień, J. Sauer, E. Carrasco, A. Aumer, J.F. Gomes, M. Sterrer, H.-J. Freund
Structures of the Ordered Water Monolayer on MgO(001)
J. Phys. Chem. C 115 (2011) 6764 - 6774.
U. Specht, M. Busch, J. Seifert, H. Winter, K. Gärtner, R. Włodarczyk, M. Sierka, J. Sauer
Classical and quantum mechanical rainbow-scattering of fast He atoms from KCl(001) surface
Nucl. Instr. and Meth. B. 269 (2011) 799 - 803.
K. Kwapień, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G. Meijer
Structural Diversity and Flexibility of MgO Gas-Phase Clusters
Angew. Chem. Int. Ed. 50 (2011) 1716 - 1719.

2010

T. Wende, J. Döbler, L. Jiang, P. Claes, E. Janssens, P. Lievens, G. Meijer, K. R. Asmis, J. Sauer
Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V₄O₁₀⁺
Int. J. Mass Spectrom. 297 (2010) 102 - 106.
S. Tosoni, J. Sauer
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH₄/MgO(001)
Phys. Chem. Chem. Phys 12 (2010) 14330 - 14340.
E. Carrasco, M. A. Brown, M. Sterrer, H.-J. Freund, K. Kwapień, M. Sierka, J. Sauer
Thickness-Dependent Hydroxylation of MgO(001) Thin Films
J. Phys. Chem. C 114 (2010) 18207 - 18214.
D. Löffler, J. J. Uhlrich, M. Baron, B. Yang, X. Yu, L. Lichtenstein, L. Heinke, C. Büchner, M. Heyde, S. Shaikhutdinov, H.-J. Freund, R. Włodarczyk, M. Sierka, J. Sauer
Growth and Structure of Crystalline Silica Sheet on Ru(0001)
Phys. Rev. Lett. 105 (2010), 146104-1 - 146104-4.
J. Sauer
Acidic catalysis by zeolites and the active site concept
in:
W. Reschetilowksi & Wolfgang Hönle (Herausg.), On Catalysis (Edition Ostwald, Vol. 2), VWB - Verlag für Wissenschaft und Bildung, Berlin 2010, 136 - 161.
K. Götz, F. Meier, C. Gatti, A. M. Burow, M. Sierka, J. Sauer, M. Kaupp
Modeling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal
J. Comput. Chem. 31 (2010), 2568 - 2576.
N. Hansen, T. Kerber, J. Sauer, A. Bell, F. Keil
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A hybrid MP2:DFT Study
J. Am. Chem. Soc. 132 (2010), 11525 - 11538.
J. Seifert, A. Schüller, H. Winter, R. Włodarczyk, J. Sauer, M. Sierka
Diffraction of fast atoms during grazing scattering from the surface of an ultrathin silica film on Mo(112)
Phys. Rev. B 82 (2010), 035436-1 - 035436-10.
K. Kwapień, M. Sierka, J. Döbler, J. Sauer
Reactions of H₂, CH₄, C₂H₆ and C₃H₈ with [(MgO)_n⁺] Clusters Studied by Density Functional Theory
ChemCatChem 2 (2010), 819-826.
C. Tuma, T. Kerber, J. Sauer
The tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion to Surface Alkoxides
Angew. Chemie Int. Ed. 49 (2010), 4678-4680; Angew. Chem. 122 (2010) 4783 - 4786.
D. Schröder, J. Roithová, E. Alikhani, K. Kwapień, J. Sauer
Preferential Activation of Primary C-H bonds in the Reactions of Small Alkanes with the Diatomic MgO^+. Cation
Chem. Eur. J. 16 (2010) 4110-4119.
V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
Vanadia Aggregates on an Ultrathin Aluminium Oxide Film on NiAl(110)
J. Phys. Chem. C 114 (2010) 4983-4994.
G. H. Simon, T. König, H.-P. Rust, M. V. Ganduglia-Pirovano, J. Sauer, M. Heyde, H.-J. Freund
Imaging of individual adatoms on oxide surfaces by dynamic force microscopy
Phys. Rev. B 81 (2010) 073411-1 - 073411-4.
L. J. Gregoriades, J. Döbler, J. Sauer
Oxidation of Methanol to Formaldehyde on Silica-Supported Molybdena: Density Functional Theory Study on Models of Mononuclear Sites
J. Phys. Chem. C 114 (2010) 2967-2979.
M. V. Ganduglia-Pirovano, C. Popa, J. Sauer, H. Abbott, A. Uhl, M. Baron, D. Stacchiola, O. Bondarchuk, S. Shaikhutdinov, H.-J. Freund
Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts
J. Am. Chem. Soc.132 (2010) 2345-2349.
N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, H.-J. Freund
Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110)
Phys. Rev. B. 81 (2010) 045422-1 - 045422-7.
J.-G. Ma, Y. Aksu, L. J. Gregoriades, J. Sauer, M. Driess
Activation of C-H bonds mediated by Mo≡Mo moieties in heterobimetallic Zn/O/Mo Clusters
Dalton Trans. 39 (2010) 103-106.

2009

N. Nilius, V. Brázdová, M. V. Ganduglia-Pirovano, V. Simic-Milosevic, J. Sauer, H.-J. Freund
Nucleation of gold atoms on vanadyl-terminated V₂O₃(0001)
New J. Phys. 11 (2009) 093007 1 - 8.
M. Baron, H. Abbott, O. Bondarchuk, D. Stacchiola, A. Uhl, S. Shaikhutdinov, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, J. Sauer
Resolving the Atomic Structure of Vanadia Monolayer Catalysts: Monomers, Trimers and Oligomers on Ceria
Angew. Chemie Int. Ed. 48 (2009) 8006 - 8009.
M. Sierka, J. Döbler, J. Sauer, H.-J. Zhai, L.-S. Wang
The [(Al₂O₃)₂]^- Anion Cluster: Electron Localization-Delocalization Isomerism
ChemPhysChem 10 (2009) 2410 - 2413.
X. Rozanska, J. Sauer
Oxidative Dehydrogenation of Hydrocarbons by V₃O₇⁺ Compared to Other Vanadium Oxide Species
J. Phys. Chem. A 113 (2009) 11586 - 11594.
A. Hofmann, M. V. Ganduglia-Pirovano, J. Sauer
Vanadia and Water Coadsorption on Tetragonal Zirconia Surfaces
J. Phys. Chem. C 113 (2009) 18191 - 18203.
J. Döbler, M. Pritzsche, J. Sauer
Vibrations of Silica Supported Vanadia: Variation with Particle Size and Local Surface Structure
J. Phys. Chem. C 113 (2009) 12454 - 12464.
T. K. Todorova, J. Döbler, M. Sierka, J. Sauer
Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from Density Functional Theory
J. Phys. Chem. C 113 (2009) 8336 - 8342.
D. Göbke, Y. Romanyshyn, S. Guimond, J. M. Sturm, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer, H.-J. Freund
Formaldehyde Formation on Vanadia Surfaces-V₂O₃(0001) and V₂O₅(001): How Does the Stable Methoxy Intermediate Form?
Angew. Chem. Int. Ed. 48 (2009) 3695 - 3698; Angew. Chem. 121 (2009) 3750 - 3753.
J. M. Sturm, D. Göbke, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer, H.-J. Freund
Partial oxidation of methanol on well-ordered V₂O₅(001)/Au(111) thin films
Phys. Chem. Chem. Phys. 11 (2009) 3290 - 3299.
A. M. Burow, M. Sierka, J. Döbler, J. Sauer
Point Defects in CaF₂ and CeO₂ investigated by the periodic electrostatic embedded cluster method
J. Chem. Phys. 130 (2009) 174710-1 - 174710-11.
K. Sillar, A. Hofmann, J. Sauer
Ab Initio Study of Hydrogen Adsorption in MOF-5
J. Am. Chem. Soc. 131 (2009) 4143 - 4150.
S. Sklenak, J. Dědeček, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer
Aluminum siting in the ZSM-5 framework by combination of high resolution ²⁷Al NMR and DFT/MM calculations
Phys. Chem. Chem. Phys. 11 (2009) 1237 - 1247.
M. V. Vener, X. Rozanska, J. Sauer
Protonation of water clusters in the cavities of acidic zeolites: (H₂O)_n·H-chabazite, n=1-4
Phys. Chem. Chem. Phys. 11 (2009) 1702 - 1712.
J. Dědeček, S. Sklenak, C. Li, B. Wichterlová, V. Gábová, J. Brus, M. Sierka, J. Sauer
Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the ²⁷Al NMR Spectra. A Combined High Resolution ²⁷Al NMR and DFT/MM Study
J. Phys. Chem. C 113 (2009) 1447 - 1458.
M. V. Ganduglia-Pirovano, J. L. F. Da Silva, J. Sauer
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO₂(111)
Phys. Rev. Lett. 102 (2009) 026101-1 - 026101-4.
S. Svelle, C. Tuma, X. Rozanska, T. Kerber, J. Sauer
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
J. Am. Chem. Soc. 131 (2009) 816 - 825.

2008

S. Kaya, J. Weissenrieder, D. Stacchiola, T. K. Todorova, M. Sierka, J. Sauer, S. Shaikhutdinov , H.-J. Freund
Formation of one-dimensional molybdenum oxide on Mo (112)
Surf. Sci. 602 (2008) 3338 - 3342.
R. Fortrie , T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer
Nonuniform temperature dependence of the reactivity of disordered VO_x/κ-Al₂O₃(001) surfaces: A density functional theory based Monte Carlo study
J. Chem. Phys. 129 (2008) 224710-1 - 224710-12.
D. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K. R. Asmis, J. Döbler, M. Sierka, J. Sauer
Identification of Conical Structures in Small Aluminium Oxide Clusters: Infrared Spectroscopy of (Al₂O₃)_1-4 (AlO)⁺
J. Am. Chem. Soc. 130 (2008) 15143–15149.
Y. Romanyshyn, S. Guimond, H. Kuhlenbeck, S. Kaya, R. P. Blum, H. Niehus, S. Shaikhutdinov, V. Simic-Milosevic, N. Nilius, H.-J. Freund, M. V. Ganduglia-Pirovano, R. Fortrie, J. Döbler, J. Sauer
Selectivity in Methanol Oxidation as Studied on Model Systems Involving Vanadium Oxides
Topics in Catal. 50 (2008) 106 - 115.
S. Sklenak, J. Dědeček, C. Li, F. Gao, B. Jansang, B. Boefka, B. Wichterlová, J. Sauer
Aluminum Siting in the ZSM-22 and Theta-1 zeolites Revisited: A QM/MM Study
Collect. Czech. Chem. Commun. 73 (2008) 909 - 920.
T. Kerber, M. Sierka, J. Sauer
Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory
J. Comput. Chem. 29 (2008) 2088 - 2097.
B. A. De Moor, M.-F. Reyniers, M. Sierka, J. Sauer, G. B. Marin
Physisorption and Chemisorption of Hydrocarbons in H-FAU using QM-Pot(MP2//B3LYP) Calculations
J. Phys. Chem. C 112 (2008) 11796 -11812.
G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, J. Sauer, G. Meijer, K. R. Asmis
Gas phase vibrational spectroscopy of sass-selected vanadium oxide anions
Phys. Chem. Chem. Phys. 10 (2008) 3992 - 4005.
X. Rozanska, J. Sauer
Oxidative Conversion of C1-C3 Alkanes by Vanadium Oxide Catalysts. DFT Results and Their Accuracy
Int. J. Quant. Chem. 108 (2008) 2223-2229.
N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová , M. Kulawik, J. Sauer, H-J. Freund
Counting Electrons Transferred through a Thin Alumina Film into Au Chains
Phys. Rev. Lett. 100 (2008) 096802-1 - 096802-4.
X. Rozanska, E. V. Kondratenko, J. Sauer
Oxidative dehydrogenation of propane: Differences between N₂O and O₂ in the reoxidation of reduced vanadia sites and consequences for selectivity
J. Catal. 256 (2008) 84-94.
S. Feyel, J. Döbler, R. Höckendorf, M. K. Beyer, J. Sauer, H. Schwarz
Activation of Methane by Oligomeric (Al₂O₃)_x⁺ (x = 3, 4, 5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction
Angew. Chem. Int. Ed. 47 (2008) 1946 - 1950; Angew. Chem. 120 (2008) 1972-1976.
C. Ohde, M. Brandt, C. Limberg, J. Döbler, B. Ziemer, J. Sauer
V₂O₅/SiO₂ surface inspired, silsesquioxane-derived oxovanadium complexes and their properties
Dalton Trans. 5 (2008) 326 - 331.
J. Sauer
C-H Bond Activation by Transition Metal Oxides
in: K. Morokuma, D. G. Musaev (Eds.), Computational Modeling for Homogeneous and Enzymatic Catalysis,
Wiley-VCH, Weinheim (2008) 231 - 244.

2007

R.-P. Blum, H. Niehus, C. Hucho, R. Fortrie, M.V. Ganduglia-Pirovano, J. Sauer, S. Shaikhutdinov, H.-J. Freund
Surface Metal-Insulator Transition on a Vanadium Pentoxide (001) Single Crystal
Phys. Rev. Lett. 99 (2007) 226103-1 - 4.
J. Sauer
Zeolite Modelling: Active Sites in Different Framework Structures and in Different Crystallographic Positions
in: K. Harris, P. Edwards (Herausg.), Turning Points in Solid-State, Materials and Surface Science, The Royal Society of Chemistry, Cambridge 2007, p. 441 - 456.
S. Kaya, M. Baron, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Freund
On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)
Surf. Sci. 601 (2007) 4849 - 4861.
P. Nachtigall, J. Sauer
Applications of Quantum Chemical Methods in Zeolite Science
in: J. Cejka, H. van Bekkum, A. Corma, F. Schüth (Herausg.), "Introduction to Zeolite Science and Practice" (Stud. in Surf. Sci. and Catal., Bd. 168), Elsevier, Amsterdam 2007, S. 701 - 736.
S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, P. Ugliengo
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
J. Chem. Phys. 127 (2007) 154102-1 - 154102-11.
H.-J. Zhai, J. Döbler, J. Sauer, L.-S. Wang
Probing the Electronic Structure of Early Transition-Metal Oxide Clusters: Polyhedral Cages of (V₂O₅)_n^- (n = 2-4) and (M₂O₅)₂^- (M = Nb, Ta)
J. Am. Chem. Soc. 129 (2007) 13270 - 13276.
P. Rejmak, M. Sierka, J. Sauer
Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide
Phys. Chem. Chem. Phys. 9 (2007) 5446 - 5456.
J. L. F. Da Silva, M. Verónica Ganduglia-Pirovano, J. Sauer
Formation of cerium orthovanadate (CeVO₄): DFT+U study
Phys. Rev. B 76 (2007) 125117-1 - 125117-10.
S. Sklenak, J. Dědeček, C. Li, B. Wichterlová, V. Gábová, M. Sierka , J. Sauer
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution ²⁷Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5
Angew. Chem. 119 (2007) 7424-7427; Angew. Chem. Int. Ed. 46 (2007) 7286-7289.
S. Feyel, H. Schwarz, D. Schröder, C. Daniel, H. Hartl, J. Döbler, J. Sauer, G. Santambrogio, L. Wöste, K. Asmis
Gas-Phase Infrared Photodissociation Spectroscopy of Tetravanadiumoxo and Oxo-Methoxo Cluster Anions
ChemPhysChem. 8 (2007) 1640 - 1647.
J. Sauer
Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
in: K. Eguchi, M. Machida, I. Yamanaka, (Herausg.), "Science and Technology in Catalysis 2006", Proceedings of the 5th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), Tokio/Japan, 2006, (Stud. in Surf. Sci. and Catal., Bd. 172), Kodansha/Tokio, Elsevier/Amsterdam, 2007, 19 - 26.
C. Breitkopf, H. Papp, X. Li, R. Olindo, J. A. Lercher, R. Lloyd, S. Wrabetz, F. C. Jentoft, K. Meinel, S. Förster, K.-M. Schindler, H. Neddermeyer, W. Widdra, A. Hofmann, J. Sauer
Activation and isomerization of n-butane on sulfated zirconia model systems - an integrated study across the materials and pressure gaps
Phys. Chem. Chem. Phys. 9 (2007) 3600 - 3618.
M. Sierka, T. K. Todorova, J. Sauer, S. Kaya, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, H.-J. Freund
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
J. Chem. Phys. 126 (2007) 234710-1 - 234710-8.
K. R. Asmis, J. Sauer
Mass-selective Vibrational Spectroscopy of Vanadium Oxide Cluster Ions
Mass Spectrom. Rev. 26 (2007) 542 - 562.
M. V. Ganduglia-Pirovano, A. Hofmann, J. Sauer
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
Surf. Sci. Reports 62 (2007) 219 - 270.
X. Rozanska, R. Fortrie, J. Sauer
Oxidative Dehydrogenation of Propane by Monomeric Vanadium Oxide Sites on Silica Support
J. Phys. Chem. C 111 (2007) 6041 - 6050.
M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste, E. Janssens, G. Meijer, K. R. Asmis
Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase
Angew. Chem. Int. Ed. 46 (2007) 3372 - 3375; Angew. Chem. 119 (2007) 3437 - 3440.
T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer
Vanadium Oxides on Aluminum Oxide Supports. 3. Metastable κ-Al₂O₃(001) Compared to alpha-Al₂O₃(0001)
J. Phys. Chem. C 111 (2007) 5141 - 5153.
J. L. F. Da Silva, M. V.Ganduglia-Pirovano, J. Sauer, V. Bayer, G. Kresse
Hybrid functionals applied to rare-earth oxides: The example of ceria
Phys. Rev. B 75 (2007) 045121-1 - 045121-10.

2006

D. Stacchiola, S. Kaya, J. Weissenrieder, H. Kuhlenbeck, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova , J. Sauer
Synthesis and Structure of Ultrathin Aluminosilicate Films
Angew. Chem. 118 (2006) 7798 - 7801; Angew. Chem. Int. Ed. 45 (2006) 7636 - 7639.
J. Sauer
Proton Transfer in Zeolites
in: J. T. Hynes, J. P. Klinman, H.-H. Limbach, R. L. Schowen (Eds.)
Hydrogen-Transfer Reactions, Wiley-VCH, Weinheim, Vol 2 (2006) 685-707.
C. Tuma, J. Sauer
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations—Protonation of Isobutene in Zeolite Ferrierite
Phys. Chem. Chem. Phys. 8 (2006) 3955 - 3965.
D. Schröder, M. Engeser, H. Schwarz, E. C. E. Rosenthal, J. Döbler, J. Sauer
Degradation of Ionized OV(OCH₃)₃ in the Gas Phase. From the Neutral Compound all the Way down to the Quasi-Terminal Fragments VO⁺ and VOH⁺
Inorg. Chem. 45 (2006) 6235 - 6245.
S. Guimond, M. Abu Haija, S. Kaya, J. Lu, J. Weissenrieder, S. Shaikhutdinov, H. Kuhlenbeck, H.-J. Freund, J. Döbler, J. Sauer
Vanadium Oxide Surfaces and Supported Vanadium Oxide Nanoparticles
Top. Catal. 38 (2006) 117 - 125.
S. Feyel, J. Döbler, D. Schröder, J. Sauer, H. Schwarz
Thermal Activation of Methane by Tetranuclear [V₄O₁₀]⁺
Angew. Chem. 118 (2006) 4797 - 4801; Angew. Chem. Int. Ed. 45 (2006) 4681 - 4685.
S. Feyel, D. Schröder, X. Rozanska, J. Sauer, H. Schwarz
Gas-Phase Oxidation of Propane and 1-Butene with [V₃O₇]⁺: Experiment and Theory in Concert
Angew. Chem. 118 (2006) 4793 - 4797; Angew. Chem. Int. Ed. 45 (2006) 4677 - 4681.
J.-L. Lu, S. Kaya, J. Weissenrieder, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Gao, S. Shaikhutdinov , H.-J. Freund
Formation of One-Dimensional Crystalline Silica on a Metal Substrate
Surf. Sci. Lett. 600 (2006) L164-L168.
E. Janssens, G. Santambrogio, M. Brümmer, L. Wöste, P. Lievens, J. Sauer, G. Meijer, K. R. Asmis
Isomorphous Substitution in Bimetallic Oxide Clusters
Phys. Rev. Lett. 96 (2006) 233401-1 - 233401-4.
M. Sierka, T. K. Todorova, S. Kaya, D. Stacchiola, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, J. Sauer
Interplay Between Theory and Experiment in the Quest for Silica with Reduced Dimensionality Grown on a Mo(112) Surface
Chem. Phys. Lett. 424 (2006) 115-119.
T. K. Todorova, M. Sierka, J. Sauer, S. Kaya, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund
Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Combined Experimental and Theoretical Study
Phys. Rev. B 73 (2006) 165414-1 - 165414-9.
M. Abu Haija, S. Guimond, Y. Romanyshyn, A. Uhl, H. Kuhlenbeck, T. K. Todorova, M. V. Ganduglia-Pirovano, J. Döbler, J. Sauer, H.-J. Freund
Low Temperature Adsorption of Oxygen on Reduced V₂O₃(0001) Surfaces
Surf. Sci. 600 (2006) 1497-1503.
K. Meinel, A. Hofmann, S. Förster, R. Kulla, K.-M. Schindler, H. Neddermeyer, J. Sauer, W. Widdra
Interaction of SO₃ with c-ZrO₂(111) Films on Pt(111)
Phys. Chem. Chem. Phys. 8 (2006) 1593-1600.

2005

V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
Vanadium Oxides on Aluminum Oxide Supports. 2. Structure, Vibrational Properties, and Reducibility of V₂O₅ Clusters on α-Al₂O₃(0001)
J. Phys. Chem. B 109 (2005) 23532 - 23542.
T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer
Vanadium Oxides on Aluminum Oxide Supports. 1. Surface Termination and Reducibility of Vanadia Films on α-Al₂O₃(0001)
J. Phys. Chem. B 109 (2005) 23523 - 23531.
X. Li, K. Nagaoka, L. J. Simon, R. Olindo, J. A. Lercher, A. Hofmann, J. Sauer
Oxidative Activation of n-Butane on Sulfated Zirconia
J. Am. Chem. Soc. 127 (2005) 16159 - 16166.
M. V. Vener, J. Sauer
The Influence of the Crystalline Environment on the Potential Energy Surface of Systems with Strong Hydrogen Bonds: H₅O₂⁺ Ion (in Russian)
Khim. Fiz. 24 (2005) 39 - 43.
J. Sauer, J. Döbler
Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface
ChemPhysChem 6 (2005) 1706 - 1710.
J. Weissenrieder, S. Kaya, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, J. Sauer
Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of SiO₄ Tetrahedra
Phys. Rev. Lett. 95 (2005) 076103-1 - 076103-4.
J. Döbler, M. Pritzsche, J. Sauer
Oxidation of Methanol to Formaldehyde on Supported Vanadium Oxide Catalysts Compared to Gas Phase Molecules
J. Am. Chem. Soc. 127 (2005) 10861 - 10868.
C. Tuma, J. Sauer
Protonated Isobutene in Zeolites: tert-Butyl Cation or Alkoxide?
Angew. Chem. 117 (2005) 4847 - 4849; Angew. Chem. Int. Ed. 44 (2005) 4769 - 4771.
M. Sierka, J. Sauer
Hybrid Quantum Mechanics/Molecular Mechanics Methods and Their Application
in: S. Yip (Herausg.), The Handbook of Materials Modeling, Part A. Methods, Springer, Dordrecht, 2005, 241 - 258.
K. R. Asmis, G. Santambrogio, M. Brümmer, J. Sauer
Polyhedral Vanadium Oxide Cages: Infrared Spectra of Cluster Anions and Size-Induced d Electron Localization
Angew. Chem. 117 (2005) 3182 - 3185; Angew. Chem. Int. Ed., 44 (2005) 3122 - 3125.
V. Nieminen, M. Sierka, D. Y. Murzin, J. Sauer
Stabilities of C₃-C₅ alkoxide species inside H-FER zeolite: a hybrid QM/MM study
J. Catal. 231 (2005) 393 - 404.
X. Solans-Monfort, M. Sodupe, V. Branchadell, J. Sauer, R. Orlando, P. Ugliengo
Adsorption of NH₃ and H₂O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations
J. Phys. Chem. B 109 (2005) 3539 - 3545.
V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
Crystal Structure and Vibrational Spectra of AlVO₄. A DFT Study
J. Phys. Chem. B 109 (2005) 394-400.
M. V. Ganduglia-Pirovano, J. Sauer
Reduction of the (001) Surface of γ-V₂O₅ compared to α-V₂O₅
J. Phys. Chem. B 109 (2005) 374-380.
M. V. Vener, J. Sauer
Environmental effects on vibrational proton dynamics in H₅O₂⁺: DFT study on crystalline H₅O₂⁺ClO₄^-
Phys. Chem. Chem. Phys. 7 (2005) 258-263.

2004

S. Lillehaug, K. J. Børve, M. Sierka, J. Sauer
Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. Part I. C-H activation by σ-bond metathesis
J. Phys. Org. Chem. 17 (2004) 990-1006.
X. Solans-Monfort, V. Branchadell, M. Sodupe, M. Sierka, J. Sauer
Electron hole formation in acidic zeolite catalysts
J. Chem. Phys. 121 (2004) 6034-6041.
J. Sauer, J. Döbler
Structure and Reactivity of V₂O₅: Bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions
Dalton Trans. 19 (2004) 3116-3121.
A. Hofmann, J. Sauer
Surface structure of hydroxylated and sulphated zirconia. A periodic density-functional study.
J. Phys. Chem. B 108 (2004) 14652-14662.
M. Davidová, D. Nachtigallová, P. Nachtigall, J. Sauer
Nature of the Cu⁺—NO bond in the gas phase and at different types of Cu⁺ sites in zeolite catalysts
J. Phys. Chem. B 108 (2004) 13674-13682.
C. Thieuleux, E. A. Quadrelli, J.-M. Basset, J. Döbler, J. Sauer
Methane activation by silica-supported Zr(IV) hydrides: the dihydride [(≡SiO)₂ZrH₂] is much faster than the monohydride [(≡SiO)₃ZrH]
Chem. Commun. 15 (2004) 1729-1731.
N. Magg, B. Immaraporn, J. B. Giorgi, T. Schroeder, M. Bäumer, J. Döbler, Z. Wu, E. Kondratenko, M. Cherian, M. Baerns, P. C. Stair, J. Sauer, H.-J. Freund
Vibrational Spectra of Alumina- and Silica-Supported Vanadia Revisited: An Experimental and Theoretical Model Catalyst Study
J. Catal. 226 (2004) 88-100.
M. V. Ganduglia-Pirovano, J. Sauer
Stability of reduced V₂O₅(001) surfaces
Phys. Rev. B. 70 (2004) 045422-1 - 045422-13.
V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates
Phys. Rev. B 69 (2004) 165420-1 - 16 5420-14.
K. R. Asmis, G. Meijer, M. Brümer, C. Kaposta, G. Santambrogio, L. Wöste, J. Sauer
Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations
J. Chem. Phys. 120 (2004) 6461-6470.
D. Schröder, J. Loos, M. Engeser, H. Schwarz, H.-C. Jankowiak, R. Berger, R. Thissen, O. Dutuit, J. Döbler, J. Sauer
Ion chemistry of OV(OCH₃)₃ in the gas phase: molecular cations and anions and their primary fragmentations
Inorg. Chem. 43 (2004) 1976-1985.
C. Tuma, J. Sauer
A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites
Chem. Phys. Lett. 387 (2004) 388-394.
M. Pykavy, C. van Wüllen, J. Sauer
Electronic ground states of the V₂O₄^+/0/- species from multireference correlation and density functional studies
J. Chem. Phys. 120 (2004) 4207-4215.
L. A. Clark, M. Sierka, J. Sauer
Computational Elucidation of the Transition State Shape Selectivity Phenomenon
J. Am. Chem. Soc. 126 (2004) 936-947.

2003

J. Sauer
Computational Methods for Host-Guest Interactions
in: F. Laeri, F. Schüth, U. Simon, M. Wark (Herausg.), Host-Guest-System Based on Nanoporous Crystals, Wiley-VCH, Weinheim 2003, 244-254.
J. Sauer, R. Windiks
Density Functional Studies of Host-Guest Interactions in Sodalites
in: F. Laeri, F. Schüth, U. Simon, M. Wark (Herausg.), Host-Guest-System Based on Nanoporous Crystals, Wiley-VCH, Weinheim 2003, 410-423.
L. A. Clark, M. Sierka, J. Sauer
Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
J. Am. Chem. Soc. 125 (2003) 2136-2141.
O. Hübner, J. Sauer
The electronic states of Fe₂S₂^-/0/+
Collect. Czech. Chem. Commun. 68 (2003) 405-422.

2002

K. Koszinowski, D. Schroeder, H. Schwarz, M. C. Holthausen, J. Sauer, H. Koizumi, P. B. Armentrout
Bond Dissociation Energies and Structures of CuNO⁺ and Cu(NO)₂⁺
Inorg. Chem. 41 (2002) 5882-5890.
O. Hübner, J. Sauer
Structure and thermochemistry of Fe₂S₂^-/0/+ gas phase clusters and their fragments. B3LYP calculations
Phys. Chem. Chem. Phys. 4 (2002) 5234 - 5243.
M. E. Franke, M. Sierka, U. Simon, J. Sauer
Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations
Phys. Chem. Chem. Phys. 4 (2002) 5207 - 5216.
L. A. Clark, M. Sierka, J. Sauer
Relative Stability of Alkoxides and Carbocations in Zeolites. QM/MM Embedding and QM Calculations Applying Periodic Boundary Conditions.
In: R. Aiello, G. Giordano and F. Testa (Herausg.), "Impact of Zeolites and other Porous Materials on the New Technologies at the Beginning of the New Millennium" (Studies in Surface Science and Catalysis, Bd. 142), Elsevier, Amsterdam 2002, S. 643 - 649.
O. Hübner, J. Sauer
Confirmation of ⁹S_g^- and ⁸S_u^- ground states of Fe₂ and Fe₂^- by CASSCF/MRCI
Chem. Phys. Lett. 358 (2002) 442-448.
P. Spuhler, M. C. Holthausen, D. Nachtigallová, P. Nachtigall, J. Sauer
On the existence of Cu^I pairs in ZSM-5 - A Computational Study
Chem. Eur. J. 8 (2002) 2099-2155.
O. Hübner, J. Sauer
The electronic states of Fe₂S₂^-/0/+/2+
J. Chem. Phys. 116 (2002) 617-628.

2001

S. F. Vyboishchikov, J. Sauer
(V₂O₅)_n Gas-Phase Clusters (n=1-12) Compared to V₂O₅ Crystal: DFT Calculations
J. Phys. Chem. A 105 (2001) 8588-8598.
M. Sierka, J. Sauer
Proton jumps in dehydrated acidic zeolite catalysts. Rate predictions based on ab initio calculations.
in: A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Herausg.), "Zeolites and Mesoporous Materials at the Dawn of the 21st Century", (Stud. in Surf. Science and Catal., Bd. 135), Elsevier, 2001.
M. E. Franke, M. Sierka, J. Sauer, U. Simon
A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5
in: M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (Herausg.), Mat. Res. Soc. Symp. Proc., Fall Meeting 2000: Solid-State Chemistry of Inorganic Materials III, vol. 658, Materials Research Society, Warrendale, 2001, pp. GG7.4.1 - GG7.4.5
J. Sauer, D. Nachtigallová, P. Nachtigall
Ab initio Simulation of Cu-species in Zeolites: Siting, Coordination, UV-vis Spectra and Reactivity
in: G. Centi, B. Wichterlová, A. T. Bell (Herausg.), Catalysis by Unique Metal Ion Structures in Solid Matrices. From Science to Application, Nato Sciene Series, Sub-Series II, vol. 13, Kluwer Academic Publishers, Dordrecht, 2001, pp. 221-234.
D. Nachtigallová, P. Nachtigall, J. Sauer
Coordination of Cu+ and Cu2+ ions in ZSM-5 in the vicinity of two framework Al atoms
Phys. Chem. Chem. Phys. 3 (2001) 1552-1559.
M. Sierka, J. Sauer
Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts, Comparison Based on ab Initio Calculations
J. Phys. Chem. B 105 (2001) 1603-1613.
M. V. Vener, J.Sauer
Vibrational spectra of the methanol tetramer in the OH stretch region. Two cyclic isomers and concerted proton tunneling
J. Chem. Phys., 114 (2001) 2623-2628.
M. V. Vener, O. Kühn, J. Sauer
The Infrared Spectrum of the O...H...O Fragment of H₅O₂⁺: Ab Initio Classical Molecular Dynamics and 4D Quantum Mechanical Calculations
J. Chem. Phys. 114 (2001) 240-249.

2000

S. F. Vyboishchikov, J. Sauer
Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations
J. Phys. Chem. A 104 (2000) 10913-10922.
A. Maiti, M. Sierka, J. Andzelm, J. Golab, J. Sauer
Combined Quantum Mechanics: Interatomic Potential Function Investigation of Rac-Meso Configurational Stability and Rotational Transition in Zirconocene-based Ziegler-Natta Catalysts
J. Phys. Chem. A 104 (2000) 10932-10938.
J. Sauer, M. Sierka
Combining Quantum Mechanics and Interatomic Potential Functions in Ab Initio Studies of Extended Systems
J. Comput. Chem. 21 (2000) 1470-1493
R. Windiks, J.Sauer
Electronic Structure and Magnetic Coupling in Sodium Electro Sodalite. All-Electron Density Functional Calculations
J. Chem. Phys. 113 (2000) 5466-5476.
R. Sprengard, K. Binder, M. Brändle, U. Fotheringham, J. Sauer, W. Pannhorst
On the interpretation of the experimental Raman spectrum of ß-eucryptite LiAlSO₄ from atomistic computer modeling
J. Non-Cryst. Solids 274 (2000) 264-270.
L. M. Bull, B. Bussemer, T. Anupold, A. Samoson, J. Sauer, A. K. Cheetham, R. Dupree
A High Resolution ¹⁷O and ²⁹Si NMR Study of Zeolite Siliceous Ferrierite and Ab Initio calculations of NMR parameters
J. Am. Chem. Soc. 122 (2000) 4948 - 4958.
F. Haase, J. Sauer
Ab initio Molecular Dynamics Simulation of Methanol Interacting with Acidic Zeolites of Different Framework Structure
Microp. Mesop. Mater. 35 - 36 (2000) 379 - 385.
G. Ricchiardi, A. J. M. de Man, J. Sauer
The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study
Phys. Chem. Chem. Phys. 2 (2000) 2195 - 2204.
M. Sierka, J. Sauer
Finding transition structures in extended systems: A strategy based on a combined quantum mechanics - empirical valence bond approach
J. Chem. Phys. 112 (2000) 6983 - 6996.
P. Nachtigall, D. Nachtigallová, J. Sauer:
Coordination change of Cu⁺ sites in ZSM-5 on excitation in the triplet state: understanding of the photoluminescence spectra
J. Phys. Chem. B 104 (2000) 1738 - 1745.

1999

M. V. Vener, J. Sauer
Quantum Anharmonic Frequencies of the O...H...O Fragment of the H₅O₂⁺ ion: A Model Three-Dimensional Study
Chem. Phys. Lett. 312 (1999) 591 - 597.
R. Windiks, J. Sauer
Sodium Doped Sodium Sodalite: Magnetic Coupling between F Centers and Hyperfine Interactions with Framework Atoms
Phys. Chem. Chem. Phys.1 (1999) 4505 - 4513.
J. Sauer, U. Eichler, U. Meier, A. Schäfer, M. von Arnim, R. Ahlrichs
Absolute Acidities and Site Specific Properties of Zeolite Catalysts Modelled by Advanced Computational Chemistry Technology
Chem. Phys. Lett. 308 (1999) 147 - 154.
D. Nachtigallová, P. Nachtigall, M. Sierka, J. Sauer
Coordination and siting of Cu⁺ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study
Phys. Chem. - Chem. Phys., 1 (1999) 2019-2026
J. Sauer
Nobelpreis für Chemie 1998
Bunsenmagazin 1 (1999) 3-6.
J. Sauer, M. Sierka, F. Haase
Acidic Catalysis by Zeolites. Ab initio Modeling of Transition Structures
in: K. Morokuma, D.G. Truhler (Herausg.), Modelig the transition state in catalysis.
ACS Symp. Series 721, American Chemical Society, Washington, 1999, pp 358-367.
G. Ricchiardi, J. Sauer
Influence of Ti Substitution on the ²⁹Si NMR Spectra of Silicalite. A Computational Study
Z. Phys. Chem., 209 (1999) 21-32.

1998

F. Haase, J. Sauer
The Surface of Sulfated Zirconia - Periodic ab Initio Study of Sulfuric Acid Adsorbed on ZrO₂ (101) and ZrO₂ (001)
J. Am. Chem. Soc., 120 (1998) 13503-13512.
M. Brändle, J. Sauer, R. Dovesi, N. Harrison
Comparison of a Combined Quantum Mechanics/Interatomic Potential Function Approach with Its Periodic Quantum Mechanical Limit. Proton Siting and Ammonia Adsorption in Zeolite Chabazite
J. Chem. Phys., 109 (1998) 10379-10389.
J. Sauer
Zeolites: Applications of Computational Methods
in: P. v. R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Herausg.), Encyclopaedia of Computational Chemistry, Wiley, Chichester
1998, 3248-3264.
O. Hübner, V. Termath, A. Berning, J. Sauer
A CASSCF/ACPF Study of Spectroscopic Properties of FeS and FeS^- and the Photoelectron Spectrum of FeS^-
Chem. Phys. Lett., 294 (1998) 37-44.
J. Sauer, A. Bleiber
H-bridged Gas Phase Clusters of Methanol (Dimers to Hexamers): ab Initio Calculations of Their Structure and Vibrational Spectra
Polish Journal of Chemistry, 72 (1998) 1524-1539.
V. Termath, F. Haase, J. Sauer, J. Hutter, M. Parrinello
Understanding the Nature of Water Bound to Solid Acid Surfaces. Ab-initio Simulation on HSAPO-34
J. Am. Chem. Soc., 120 (1998) 8512-8516.
Extract from this Paper: Table 1 together with coordinates of some sites
J. Sauer, K.-P. Schröder, V. Termath
Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate catalysts: A Combined Quantum Mechanics - Interatomic Potential Function Study
Coll. Czech. Chem. Commun., 63 (1998) 1394-1408.
M. Sierka, U. Eichler, J. Datka, J. Sauer
Heterogenity of Brønsted Acidic Sites in Faujasite Type Zeolites Due to Al Content and Framework Structure
J. Phys. Chem B, 102 (1998) 6397-6404.
L. M. Bull, A. K. Cheetham, T. Anupold, A. Reinhold, A. Samoson, J. Sauer, B. Bussemer, Y. Lee, S. Gann, J. Shore, A. Pines, R. Dupree
A High Resolution ¹⁷O NMR Study of Siliceous Zeolite Faujasite
J. Am. Chem. Soc., 120 (1998) 3510-3511.
M. Brändle, J. Sauer
Acidity Differences Between Zeolite Catalysts Induced by Their Framework Structure. A combined Quantum Mechanics/Molecular Mechanics ab Initio Study
J. Am. Chem. Soc., 120 (1998) 1556-1570.
L. Rodriguez-Santiago, M. Sierka, V. Branchadell, M. Sodupe, J. Sauer
Coordination of Cu⁺ Ions to Zeolite Frameworks Strongly Enhances their Ability to Bind NO₂. An ab Initio Density Functional Study
J. Am. Chem. Soc., 120 (1998) 1545-1551

1997

B. Bussemer, K.-P. Schröder, J. Sauer
Ab initio Predictions of Zeolite Structures and ²⁹Si-NMR Chemical Shifts
Solid State NMR 9 (1997) 155-164.
M. Sierka, J. Sauer
Structure and Reactivity of Silica and Zeolite catalysts by a Combined Quantum Mechanics - Shell Model Potential Approach Based on DFT
Faraday Discuss. 106 (1997) 41-62.
U. Eichler, M. Brändle, J. Sauer
Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach
J. Phys. Chem. B. 101 (1997) 10035-10050.
V. Termath, J. Sauer
Ab initio Molecular Dynamics Simulation of Proton Transfer in H₅O₂⁺ and H₇O₃⁺ Gas Phase Clusters based on Density Functional Theory
Mol. Phys. 91 (1997) 963-975.
M. Brändle, J. Sauer
Combining Ab initio Techniques with Analytical Potential Functions. A Study of Zeolite-Adsorbate Interactions of NH₃ on H-Faujasite
J. Mol. Catal. A Chemical 119 (1997) 19-33.
U. Eichler, C. M. Kölmel, J. Sauer
Combining Ab initio Techniques with Analytical Potential Functions for Structure Predictions of Large Systems: Method and Application to Crystalline Silica Polymorphs
J. Comp. Chem. 18 (1997) 465-477.
M. Stein, J. Sauer
Formic Acid Tetramers: Structure Isomers in the Gas Phase
Chem. Phys. Lett. 267 (1997) 111-115.
F. Haase, J. Sauer, J. Hutter
Ab initio Molecular Dynamics Simulation of Methanol Adsorbed in Chabasite
Chem. Phys. Lett. 266 (1997) 397-402.

1996

H. Jobic, A. Truel, M. Krossner, J. Sauer
Water in Interaction with Acid Sites in H-ZSM-5 Zeolite Does not Form Hydroxonium Ions. A Comparison between Neutron Scattering Results and Ab initio Calculations
J. Phys. Chem. 100 (1996) 19545-19550.
V. Moravetski, J.-R. Hill, U. Eichler, A. K. Cheetham, J. Sauer
²⁹Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects
J. Am. Chem. Soc. 118 (1996) 13015-13020.
V. Termath, J. Sauer
Optimized molecular integration schemes for Density Functional Theory Ab initio Molecular Dynamics Simulations
Chem. Phys. Lett. 255 (1996), 187-194.
K.-P. Schröder, J. Sauer
Potential Functions for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates
J. Phys. Chem. 100 (1996), 11043-11049.
M. Krossner, J. Sauer
Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes
J. Phys. Chem. 100 (1996), 6199-6211.
A. J. M. de Man, J. Sauer
Coordination, Structure and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An Ab Initio Study
J. Phys. Chem. 100 (1996), 5025-5034.
J. Sauer
Probing Catalysts with Water
SCIENCE 271 (1996), 774-775.
J. Sauer
H-bridged Molecular Clusters: Ab Initio Calculations of Their Structure and Vibrational Spectra
in: J.P. Maier, M. Quack (Herausg.), Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics (SASP 96), vdf Publ. Zürich, 1996, S.40-43.

1995

A. Heidenreich, J. Sauer
Ab initio molecular dynamics of the Li₄F₄ cluster
Z. Phys. D 35 (1995), 279-283.
J. Sauer
Struktur und Reaktivität von Zeolithkatalysatoren - Atomistische Modellierung mit Ab initio-Methoden
in: "45 Jahre Fonds der Chemischen Industrie 1950 - 1995", 1995, S.43-57.
J.-R. Hill, J. Sauer
A Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 2. Aluminosilicates
J. Phys. Chem. 99 (1995), 9536-9550.
A. Bleiber, J. Sauer
The Vibrational Frequency of the Donor OH Group in the H-bonded Dimers of Water, Methanol and Silanol: Ab initio Calculations Including Anharmonicities
Chem. Phys. Lett. 238 (1995), 243-252.
F. Haase, J. Sauer
Interaction of Methanol with Brønsted Acid Sites of Zeolite Catalysts - An Ab Initio Study
J. Am. Chem. Soc. 117 (1995), 3780-3789.

1994

J. Sauer
Ab initio Studies on Molecular Models of Zeolitic Catalysts
in: T.H. Dunning, Jr. (Herausg.), Molecular Approaches to Materials Chemistry (Adv. in Molecular Electronic Structure Theory, Band 2), 1994, S.111-142.
J. Sauer
Oberflächenkomplexe und Gasphasencluster mit Wasserstoffbrückenbindungen - Ab initio-Resultate
in: "Jahrbuch der Akademie der Wissenschaften Göttingen 1993", 1994, S.66-80.
J. Sauer, P. Ugliengo, E. Garonne, V. R. Saunders
Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment
Chem. Rev. 94 (1994), 2095-2160.
W. Grünert, M. Muhler, K.-P. Schröder, J. Sauer, R. Schlögl
Investigations of Zeolites by Photoelectron and Ion Scattering Spectroscopy. 2. A New Interpretation of XPS Binding Energy Shifts in Zeolites
J. Phys. Chem. 98 (1994), 10920-10929.
M. Bär, J. Sauer
Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension
Chem. Phys. Lett. 226 (1994), 405-412.
J. Sauer
Structure and reactivity of zeolite catalysts: Atomistic modelling using ab initio techniques
in: J. Weitkamp, H.G. Karge, H. Pfeifer, W. Hölderich (Herausg.),"Zeolites and Related Microporous Materials: State of the Art 1994" (Studies in Surface Science and Catalysis, Bd.84), Elsevier, (1994),S.2039-2057.
F. Haase, J. Sauer
¹H-NMR chemical shifts of ammonia, methanol and water molecules interacting with Brønsted sites of zeolite catalysts: Ab initio calculations
J. Phys. Chem. 98 (1994), 3083-3085.
H. Koller, G. Engelhardt, A. P. M. Kentgens, J. Sauer
²³Na-NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts
J. Phys. Chem. 98 (1994), 1544-1551.
J. Sauer, J.-R. Hill
The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface
Chem. Phys. Lett. 218 (1994), 333-337.
J.-R. Hill, J. Sauer
Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab initio Calculations. 1. Dense and Microporous Silica
J. Phys. Chem. 98 (1994), 1238-1244.

1993

U. Fleischer, W. Kutzelnigg, A. Bleiber, J. Sauer
¹H-NMR Chemical Shift and Intrinsic Acidity of Hydroxyl Groups. Ab Initio Calculations on Catalytically Active Sites and Gas-Phase Molecules
J. Am. Chem. Soc. 115 (1993), 7833-7838.
K.-P. Schröder, J. Sauer
Preferred Stability of Al-O-Si-O-Al Linkages in High-Silica Zeolite Catalysts. Theoretical Predictions Contrary to Dempsey's Rule
J. Phys. Chem. 97 (1993), 6579-6581.
J. Sauer
Starting from first principles
Nature 363 (1993), 493-494.
K.-P. Schröder, J. Sauer
Siting of Al and Bridging Hydroxyl Groups in Zeolite Catalysts. Computer Simulations of Their Structure, Vibrational Spectra and Acidity
in: R. von Ballmoos, J. B. Higgins, M. M. J. Treacy (Herausg.), Proceedings of the 9th International Zeolite Conference, Butterworth-Heinemann, Stoneham/USA 1993, 687-694.
J. Sauer, C. Kölmel, F. Haase, R. Ahlrichs
Proton Transfer from Acidic Sites to Water, Methanol and Ammonia. A Comparative Ab initio Study
in: R. von Ballmoos, J. B. Higgins, M. M. J. Treacy (Herausg.), Proceedings of the 9th International Zeolite Conference, Butterworth-Heinemann, Stoneham/USA 1993, 679-686.

1992

J. Sauer
Quantum Mechanical Studies of Zeolites
in: C. R. A. Catlow (Herausg.), "Modelling of Structure and Reactivity in Zeolites", Kap.8, Academic Press, London 1992, 183-216.
C. M. Freeman, S. M. Levine, J. M. Newsam, J. Sauer, S. M. Tomlinson, J. Brickmann, R. G. Bell
Zeolite Computer Graphics
in: C. R. A. Catlow (Herausg.), "Modelling of Structure and Reactivity in Zeolites", Kap.6, Academic Press, London 1992, 133-155.
E. Garrone, V. B. Kazansky, L. M. Kustov, J. Sauer, I. N. Senchenya, P. Ugliengo
Spectroscopic and ab initio study of the interaction of molecular hydrogen with the isolated silica hydroxyls and related systems
J. Phys. Chem. 96 (1992), 1040-1045.
J. Sauer
Ab initio studies on zeolites and related catalysts
in: Cluster Models for Surface and Bulk Phenomena; G. Pacchioni, P.S. Bagus and Parmigiani (Herausg.), Plenum Press, New York (1992), 533-550.
P. Ugliengo, A. Bleiber, E. Garrone, J. Sauer, A. M. Ferrari
Relative propensity of methanol and silanol towards hydrogen bond formation
Chem. Phys. Lett. 191 (1992), 537-547.
K.-P. Schröder, J. Sauer, M. Leslie, C. R. A. Catlow, J. M. Thomas
Bridging hydroxyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites)
Chem. Phys. Lett. 188 (1992), 320-325.
K.-P. Schröder, J. Sauer, M. Leslie, C. R. A. Catlow
Siting of Al and bridging hydroxyl groups in ZSM-5: A computer simulation study
ZEOLITES 12 (1992), 20-23.

1991

J.-R. Hill, J. Sauer, R. Ahlrichs
Ab Initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol
Mol. Phys. 73 (1991), 335-348.

1990

F. Haase, J. Sauer, V. Kellö
The Beryllium Atom-Water Molecule Interaction - A Many Body Perturbation Theory Study
Chem. Phys. Lett. 174 (1990), 19-24.
J. Sauer, H. Horn, M. Häser, R. Ahlrichs
Formation of Hydronium Ions on Brønsted Sites in Zeolitic Catalysts. A Quantum chemical Ab Initio Study
Chem. Phys. Lett. 173 (1990), 26-32.
J. Sauer, R. Ahlrichs
Gas Phase Acidities and Molecular Geometries of H₃SiOH, H₃COH, and H₂O
J. Chem. Phys. 93 (1990), 2575-2583.
K.-P. Schröder, J. Sauer
Computer Simulation of Benzene in Silicate-1. Low-Coverage Sorbate Structures and Diffusion Barriers
Z. phys. Chemie Leipzig 271 (1990), 289-296.

—1990

1.—81. List of earlier publications (pdf-file)

Vorträge auf Einladung, Prof. Dr. Joachim Sauer

2011

Quantenmechanische Modellierung - Einblicke in die atomaren Details komplexer chemischer Systeme
Einweihung des neues Hörsaalgebäudes am Weinberg Campus, Martin-Luther-Universität Halle-Wittenberg, 14.10.2011.
Atomistic understanding of heterogeneous catalysis - Quantum chemistry in concert with experiment
XIX Mendeleev Congress, Volgograd, Russia, 25. 09. – 30.09.2011.
Binding energies of organic molecules on different types of surfaces
10-th Central European Symposium on Theoretical Chemistry, Toruń, Poland, 25.09. – 28.09.2011.
Catalytically active metal oxides in different environments. Quantum chemical approach
ISHHC XV - International Symposium Catalysis, Freie Universität Berlin, 11.09. – 16.09.2011.
Occupation of Ce-f states in defective CeO₂ and mixed CeO₂/VO₂ gas phase clusters - DFT compared to experiment
Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC, Santiago de Compostela, Spain, 17. – 22. 07. 2011.
Defect formation in ceria and its special role as support for selective oxidation catalysts
"Theoretical Modelling of Materials" WATOC Satellite Meeting, Barcelona, Spain, 13. – 15.07.2011.
Quantum Chemistry and wave function based methods
DFT and beyond - Hands-on Tutorial Workshop 2011, Berlin, 12. – 21.07.2011.
Quantum Chemistry of Oxides: Clusters, Surfaces, Catalysts
Frontiers in InterfacE Science: Theory And Experiment (FIESTAE) - Wissenschaftliches Geburtstagssymposium Prof. Freund und Prof. Scheffler, Berlin, 29.06. – 01.07.2011.
Defect formation in ceria and its special role as support for selective oxidation catalysts
CECAM Workshop "Understanding Structure and Functions of Reducible Oxide Systems - A Challenge for Theory and Experiment", Zaragoza, Spain, 20. – 23.06.2011.
Ab initio predictions of adsorptions and reactions in metal organic frameworks - successes and limits
Heraeus-Seminar "Energy Materials by Neutrons and Synchrotron Radiation", Bad Honnef, 08. – 11.05.2011.
The supported effect and the chemical composition and structure space of solid oxide catalysts
Workshop on Material Design in Chemical Compound Space, Los Angeles, USA, 02. – 06.05.2011.
Aktive Zentren und die Reaktivität von Zeolithkatalysatoren
GDCh-Vortrag, Technologie- und Gründerzentrum Bitterfeld-Wolfen, 11.04.2011.
The support effect on vanadia catalysts for selective oxidation - DFT compared to experiment
7^thBrazilian/German Workshop on Applied Science, Búzios - RJ, Brazil, 03. – 08.04.2011.
Hydrocarbon Synthesis and Conversion by Zeolite Catalysts: Accurate Predictions by Quantum Chemistry
Acid/Base and Zeolite Catalysis, 241st ACS Meeting and Exhibition, Anaheim, USA, 27. – 31.03.2011.

C-H Bond Activation by Oxides
Symposium on Size Selected Clusters S3C, Davos, Schweiz, 20. – 25.03.2011.
Structure and reactivity of metal oxides: gas phase clusters, thin films, single crystals and supported catalysts
Joint International Symposium of CRC 546 and the Cluster of Excellence UniCat "Activation of Small Molecules - Gas Phase Clusters, Molecular Catalysts, Enzymes and Solid Materials", Erkner, 20.02. – 23.02.2011.

2010

Structure and Reactivity of Oxides: Comparison of nanoclusters and bulk materials
First German-Russian symposium on nanomaterials - New horizons, Moskau, Russland, 01.11. – 03.11.2010.
Understanding the Reactivity of Zeolite Catalysts - Quantum Chemistry and Experiments in Concert
The Lawrence J. Schaad Lectureship in Theoretical Chemistry, Vanderbilt University, Nashville, USA, 23.09.2010.
Ab initio prediction of hydrogen storage in microporous materials
XII Brijuni Conference "Sustainable energy sources", Brijuni Island, Croatia, 30.08. – 03.09.2010.
Li/MgO as Catalyst for Oxidation Coupling of Methane - What Makes It Work?
UniCat-NU Annual Scientific Meeting, Northwestern University, Evanston, USA, 19.08. – 20.08.2010.
Zeolites and metal-organic frameworks: Quantum chemical studies on adsorption and catalysis
GDCh-Kolloquium, Stuttgart,15.07.2010.
Chemical accuracy for the adsorption and reaction of organic molecules on oxide surfaces ?
13th International Conference on Theoretical Aspects of Catalysis, Matsushima Ichinobo Hotel, Japan, 21. – 25.06.2010.
C-H bond activitation by metal oxide catalysts: energy of hydrogenation as reactivity parameter
Irsee V– Symposium on New Insights into Selective Heterogeneous Oxidation Catalysis, Irsee, 10.– 13.06.2010.
Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
IV. Alumni- und Graduiertentag der Fachgruppe Chemie 2010, Universität Bayreuth, 04.06.2010.
Ab initio prediction of isotherms for adsorption of small molecules in MOF and related materials
CECAM Workshop "Gas separation and gas storage using porous materials", Lausanne, 17. – 19.05.2010.
MP2 results for the adsorption and reaction of organic molecules on oxide surfaces
Konferenz "First Principles Quantum Chemistry 2010", Bad Herrenalb 14.–17.04.2010.
Structure and reactivity of oxids - quantum mechanics and experiments in concert
Konferenz "Experiments and Modelling in the Science of Polar Materials", Mansfield College, Oxford 12.–14.04.2010.
Towards chemical accuracy for energy profiles in heterogeneous catalysis
Symposium "High-level quantum chemistry meets in Lodz", TU Lodz, 30.03.2010.
Interaction of hydrocarbons with and activation of C-H bonds on oxide surfaces
239th American Chemical Society National Meeting & Exhibition, San Francisco, 21.03.2010.
C-H activation by (transition) metal oxides
Second Russian-German Seminar on Catalysis, Kloster Seeon, 15.03.2010.
Selective oxidation of C-H bonds by vanadium oxides-clusters in the gas phase and supported on SiO₂ and CeO₂
International Symposium on Theoretical and Computational Chemistry, MPI für Kohlenforschung Mühlheim, 02.03.2010.
Adsorption of H₂ and CH₄: computational and experimental data
NIS Kolloquium "MOFs: recent results and perspectives", Turin, 11.02.2010.
Untersuchung der Struktur und Reaktivität fester Katalysatoren mit quantenchemischen Methoden
Kolloquium Uni Bremen, 04.02.2010.

2009

C-H Activation by Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
Computational Chemistry Symposium, Lise Meitner and Fritz Haber Minerva Centers, Hebrew University Jerusalem, Jerusalem/Israel, 10.12.2009.
Hybrid MP2:DFT Calculations for Binding and Reaction Steps in Catalysis
International Schulich Mini-Symposium "Frontiers in Computational Chemistry. Bridging Chemistry and Biology", Technion Israel Institute of Technology, Haifa/Israel, 08.12.2009.
Struktur und Reaktivität von Übergangsmetalloxiden: Von Gasphasenclustern zu Festkörperkatalysatoren
GDCh-Kolloquium, Hannover, 26.11.2009.
Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
GDCh- Kolloquium, Ulm, 05.11.2009.
C-H Activation by Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
GDCh-Kolloquium, Erlangen, 29.10.2009.
Quantenchemische Untersuchungen zur Struktur und Reaktivität von Zeolithkatalysatoren und Metall-Organischen Gerüstverbindungen (MOF)
GDCh-Kolloquium, Hamburg, 22.10.2009.
Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
Hauptvortrag bei der Jahresversammlung 2009 der Leopoldina, Computermodelle in der Wissenschaft - zwischen Analyse, Vorhersage und Suggestion, Halle (Saale), 02. – 04.10.2009.
Adsorption and Reaction Steps in Nano-Porous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
3^rd International Symposium on Advanced Micro- and Mesoporous Materials, Plenary Speaker, Albena Resort Varna/Bulgarien, 06. – 07.09.2009.
Heterogeneous Catalysis Studien by Hybrid QM:QM and QM:MM Methods
13^th International Congress of Quantum Chemistry, Invited Lecture, Helsinki/Finnland, 22. – 25.06.2009.
Adsorption and Reaction Steps in Nanoporous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
Keynote Lecture, 21^st North American Catalysis Society Meeting, San Francisco/USA, 07.06. – 09.06.2009.
Adsorption and Reaction Steps in Nanoporous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
Catalysis from First Principles, Wien/Österreich, 25. – 28.05.2009.
Hybrid MP2:DFT and DFT+Dispersion Calculations for Molecules-Surface Interactions
Kolos-Award-Lecture, Universität Warschau/Polen, 19.05.2009.
Oxides as Catalysts - from Gas Phase Clusters to Solid Materials
Kolos-Award-Lecture, Universität Warschau/Polen, 18.05.2009.
Quantenchemische Untersuchungen zur Struktur und Reaktivität von Zeolithkatalysatoren und Metall-Organischen Gerüstverbindungen (MOF)
GDCh-Kolloquium, Köln, 12.05.2009.
Ab Initio Prediction of Isotherms for Adsorption of Small Molecules in Metal Organic Frameworks
Invited Speaker, BASF Ludwigshafen, 06.05.2009.
Structure and Reactivity of Metal Oxide Clusters in the Gas Phase - Models for Catalyst
Institutskolloquium, Max-Planck-Institut für Quantenoptik, Garching, 05.05.2009.
Adsorption and Reaction Steps in Nanoporous Systems: Accurate Predictions by Quantum Chemistry and Molecular Statistics
Seminar Theory in Catalysis, ENS Lyon/Frankreich, 27.04.2009.
Computational Studies on Metal Oxides Compared to Experiment: Surfaces, Thin Films, Interfaces
Laboratoire de Physico-Chimie des Surfaces CNRS-ENSCP, École Nationale Supérieure de Chimie de Paris/Frankreich, 06.04.2009.
Structure and Reactivity of Supported Transition Metal Oxides
Laboratoire de Reactivite de Surface, Univ. Pierre & Marie Curie Paris/Frankreich, 16.03.2009.
Quantum Mechanical Studies on Transition Metal Oxides - from Gas Phase Clusters to Solid Catalysts
Laboratoire de Chimie Theorique, Univ. Pierre & Marie Curie Paris/Frankreich, 11.03.2009.
Molecule Surface Interactions I and II
Workshop on Theoretical Chemistry, Mariapfarr/Österreich, 16. – 20.02.2009.
Structure and Reactivity of Oxides: Gas Phase Species, Surfaces, thin Films, Supported Catalysts
International Workshop on Computation in Catalysis, Catalysis Research Center TU München, München, 07. – 09.01.2009.

2008

Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
James-Franck Symposium 2008, Jerusalem/Israel, 17.11.2008.
Atomistic Simulations with Quantum Chemistry at the Nano-Scale: Adsorption and Catalytic Reactions in Nanoporous Systems
1^st NanoThailand Symposium 2008, Bangkok/Thailand, 6.11. – 8.11.2008.
Metal Oxides: Surfaces, Thin Films, Interfaces
IBM Forum Zürich - Research, Industry Solutions Lab (ISL), Zürich/Schweiz, 30. – 31.10.2008.
What did I learn from Rudolf Zahradnik? – Three short stories
Symposium zu Ehren von Rudolf Zahradnik, Prag/Tschechien, 17.10. – 19.10.2008.
Thin Films and Surfaces of Metal Oxides as Supports for Catalytically Active Species: Merits and Limits of DFT
COST-D41 Meeting, Barcelona/Spanien, 16.10. – 17.10.2008.
A Theoretical Perspective on TMI Coordination and Catalysis
Symposium in honour of Prof. R. Schoonheydt, Katholieke Universiteit Leuven/Belgien, 30.09. – 01.10.2008.
Accurate Energies of Transition State Structures and Intermediates by Hybrid MP2:DFT and DFT+Disp Calculations
Invited Lecture, WATOC 2008, Sydney/Australien, 14.09. – 19.09.2008.
Structure and Reactivity of Metal Oxides: Gas Phase Clusters Compared to Solid Catalysts
Latsis Symposium "Intramolecular Dynamics, Symmetry and Spectroscopy", ETH Zürich, Zürich/Schweiz, 06.09. – 10.09.2008.
Structure and Reactivity of thin Oxide Films on Metal Substrates
Workshop „Surface and Interfaces Processes at the Molecular Level“, Lucca/Italien, 17.08. – 23.08.2008.
Quantum Mechanical Studies on Transition Metal Oxide and Zeolite Catalysts
Current Trends in Theoretical Chemistry V, Jagiellonian University, Kraków/Polen, 06.07. – 10.07.2008.
Heterogene Katalyse und aktive Zentren - quantenchemische Beiträge
Mathematisch-naturwissenschaftliche Klasse der Berlin-Brandenburgischen Akademie der Wissenschaften 04.07.2008.
Hydrocarbon Reactions in Zeolites by Hybrid QM/QM and QM/MM Methods
Modeling and Design of Molecular Materials 2008, Wroclaw University of Technology, Piechowice/Polen, 23.06. – 28.06.2008.
Structure and Reactivity of Oxides: Gas Phase Species, Surfaces, Thin Films, Supported Catalysts
5^th UC Symposium on Surface Science and its Applications, California NanoSystems Institute, University of California, Santa Barbara/USA, 18.06. – 20.06.2008.
Structure and Reactivity of Supported Transition Metal Oxides
Plenary Lecture, IDECAT Conference "Concepts, Complexity and Diversity in Catalysis", Porquerolles/Frankreich, 31.05. – 5.06.2008.
Accurate Energetics of Transition Structures and Intermediates by Hybrid MP2:DFT and DFT+Disp Calculations
CECAM Workshop "Accurate Energetics of Condensed Matter with Quantum Chemistry", Lyon/Frankreich, 26.05. – 29.05.2008.
Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
Seminar at School of EPS - Chemistry, Heriot- Watt University, Edinburgh/GB, 14.05. – 15.05.2008.
Structure and Reactivity of Vanadium Oxides: Gas Phase Species, Nanoclusters, Supported Catalysts
Plenary Lecture, 6^Th International Symposium on Group Five Elements, Poznan/PL, 07.05. – 10.05.2008.
Mixed Quantum/Classical Approaches to Chemically Active Nanoporous Systems
Fortschrittsbericht auf der 107. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikal. Chemie, Saarbrücken, 01.05. – 03.05.2008.
Elementary Steps of Hydrocarbon Reactions in Acidic Zeolites: Progress with Quantum Chemical Modelling
Symposium Zeolite Catalysis for Green Chemistry in Synthesis of Chemicals and Fuels: 235^th ACS National Meeting, New Orleans/USA, 06. – 08.04.2008.
Activation of C-H Bonds by Solid Transition Metal Oxide Catalysts
George A. Olah Award in Hydrocarbon or Petroleum Chemistry: Symposium in Honour of Israel Wachs, 235^th ACS National Meeting, New Orleans/USA, 06. – 08.04.2008.
Catalytic Synthesis and Conversion of Hydrocarbons - Ab initio Studies of Elementary Steps
UCSB-MPG Workshop, Lake Arrowhead/USA, 20.02.2008.
Elementary Steps of Hydrocarbon Reactions in Zeolites - Progress with Quantum Chemical Modelling
Seminar an der University of Southern California, Chemistry Department, Los Angeles/USA, 19.02.2008.
C-H-Aktivierung durch Metalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
GdCh-Kolloquium, Ortsverband Unterfranken, Universität Würzburg, 17.01.2008.

2007

Zeolite Modelling: Active Sites in Different Framework Structures and in Different Crystallographic Positions Catalysts
A Symposium to celebrate the 75^th birthday of Sir John Meurig Thomas, Fitz-William-College, Cambridge/GB, 14. – 15.12.2007.
Structure and Reactivity of Oxides and Silicates at the Atomic Level - Quantum Chemical Hybrid Approach
NANOCEM workshop, Berlin, 4. – 5.12.2007.
Insight into the Mechanism of C-H Bond Activation by Vanadium Oxide Catalysts from DFT Calculations Compared to Experiments
"From Clusters to Catalysts – Transition Metals and Transition Metal Oxides", Symposium des SFB 546, Erkner, 28. – 31.10.2007.
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Hydrocarbons on Catalyst Surfaces
Indo-German Conference "Modelling Chemical and Biological (Re)activity", Hyderabad/Indien, 26. – 29.09.2007.
Structure and Reactivity of Oxide Catalysts
43. Symposium für Theoretische Chemie, Saarbrücken, 16. – 20.09.2007.
Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
Symposium on Advanced Methods of Quantum Chemistry and Physics (SAMQCP), Torun/Polen, 02. – 06.09.2007.
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Organic Substrates on Catalyst Surfaces
12. International Conference on the Applications of Density Functional Theory (DFT), Amsterdam/Niederlande, 26. – 30.08.2007.
Zeolite Modelling - Active Sites in Nanoporous Environment
Conference "Advances in the Chemistry and Physics of Complex Materials", University College London, London, 25. – 27.06.2007.
Insight into the Mechanism of C-H Bond Activation by Vanaium Oxide Catalysts from DFT Calculations Compared to Experiments
4. Irsee-Symposium "Selective Oxidation Catalysis", Irsee, 07. – 10.06.2007.
Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
Kolloquium der Physikalischen Chemie, ETH Zürich, Zürich/Schweiz, 22.05.2007.
C-H-Aktivierung durch Übergangsmetalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
GDCh-Kolloquium, Ortsverband Bielefeld, 03.05.2007.
Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
Cardiff Easter Conference, Cardiff/GB, 02./03.04.2007.
Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
Symposium on Size Selected Clusters, Brand/Österreich, 12. – 16.03.2007.
Structure and Reactivity of Oxide Catalysts at the Nanoscale - Quantum Chemical Approach
Thomas Young Centre, University College London, London/GB, 02.02.2007.

2006

Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
National Nanotechnology Center (NANOTEC), Bangkok/Thailand, 20.11.2006.
Hybrid QM/MM and QM/QM Calculations on Zeolite and Supported Oxide Catalysts
1. Innovative Modeling Technology Consortium Meeting and Seminar, Scienomics, Paris/Frankreich, 06. – 07.11.2006.
Structure and Reactivity of Metal Oxides: Small Gas Phase Species, Nanoclusters, Solid Catalysts
International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Chania (Kreta)/Griechenland, 27.10. – 01.11.2006.
Treating Dispersion Effects in Extended Systems by Hybrid MP2: DFT Calculations: Hydrocarbons on Catalyst Surfaces
Central European Symposium on Theoretical Chemistry (CESTC), Zakopane/Polen, 24. – 27.09.2006.
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Hydrocarbons on Catalyst Surfaces
Workshop "Modelling and Design of Molecular Materials", University of Technology, Wroclaw/Polen, 10. – 15.09.2006.
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Protonation of Hydrocarbons in Zeolites
Workshop "Catalysis from First Principles", Lyon, 11. – 14.09.2006.
Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
5^th Tokyo Conference on Advanced Catalytic Science & Technology (TOCAT5), Tokio/Japan, 23. – 28.07.2006.
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Protonation of Hydrocarbons in Zeolites
3^rd Humboldt Conference on Computational Chemistry, Varna/Bulgarien, 24. – 28.06.2006.
Structure and Reactivity of Metal Oxides: Small Gas Phase Species, Nanoclusters, Solid Catalysts
GDCh-Kolloquium, Ortsverband Oldenburg, 22.06.2006.
Oxides of Different Shape and Size: Clusters, Thin Films, Solid Catalysts
Inauguration Workshop of MPG-CAS Partner Group "First-Principles Theory of High-Pressure Oxidation Catalysis", Dalian/China, 01. – 03.06.2006.
Structure and Reactivity of Supported Transition Metal Oxide Catalysts – Quantum Chemical Contributions
University College London, 23.05.2006.
Structure and Reactivity of Transition Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
Satellite Symposium of ICQC2006 "Large Molecular Systems", Institute for Molecular Science (IMS), Okazaki/Japan, 18. – 19.05.2006.
C-H-Aktivierung durch Übergangsmetalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
GDCh-Kolloquium, Ortsverband Chemnitz, 27.04.2006.
Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
Seminar der Abteilung Molekülphysik, Fritz-Haber-Institut der MPG, Berlin-Dahlem, 31.03.2006.
Structure and Reactivity of Solid Catalysts - Quantum Chemical Contributions
Netherlands’ Catalysis and Chemistry Conference (NCCC-VII), Noordwijkerhout/NL, 06. – 08.03.2006.
Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
2^nd Århus Winter Meeting "Modern Trends in Chemistry", Århus/Dänemark, 20.01.2006.
Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
Universität Uppsala, Institut für Materialchemie, Uppsala/Schweden, 19.01.2006.

2005

Hydrogen Bonds and Proton Transfer in Solid Catalysts and in Gas Phase Clusters
Graduiertenkolleg 788 "Wasserstoffbrücken und Wasserstofftransfer", FU Berlin, 09.11.2005.
Quantenchemische Untersuchungen zur katalytischen Funktion fester Säuren
GDCh – Ortsverband Braunschweig, 31.10.2005.
Computersimulation mit Ab initio-Methoden: Gasphasenspezies, Nanocluster, feste Katalysatoren
Symposium der Dt. Bunsengesellschaft bei GDCH-Jahrestagung, Düsseldorf, 11. – 14.09.2005.
Supported Thin Films and Clusters of Transition Metal Oxides - DFT Calculations on Structure and Reactivity
Workshop der Abt. Chemische Physik des Fritz-Haber-Institutes der MPG "Nanoparticles an Oxide Surfaces", Ringberg, 04. – 09.09.2005.
Protonated Water Clusters in Different Crystalline Environments Compared to the Gas Phase: Quantum Chemical Studies of Structures and Vibrational Spectra
XVI^th Conference on Horizons in Hydrogen Bond Research, Roskilde/Dänemark, 30.08. – 04.09.2005.
Structure and Reactivity of Transition Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
SFB 569 "Hierarchische Strukturbildung und Funktion Organisch-Anorganischer Nanosysteme", Universität Ulm, 21.06.2005.
Oxygen Vacancies in Vanadium Oxide Catalysts: Bulk Materials, Thin Films, Clusters
Symposium "Selective Oxidation Catalysis", Irsee, 10./11.06.2005.
Die Schicksale des Atoms - von Ostwald zur modernen Quantenchemie
Wilhelm-Ostwald-Gesellschaft, Großbothen, 04.06.2005.
Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
Scientific Symposia "Science and Art in Europe": Catalysis: Nanotechnology with a Past, Fritz-Haber-Institut der MPG, Berlin, 22. – 24.05.2005.
Computational Studies of Hydrocarbon Reactions in Zeolites: Transition State Shape Selectivity
Workshop "The Active Site: From Catalyst to Reactor", KU Leuven, Brüssel/Belgien, 19./20.05.2005.
Übergangsmetalloxide: Gasphasencluster als Modelle für feste Katalysatoren
GDCh – Ortsverband Kiel, 12.05.2005.
Computational Chemistry: Struktur und Reaktivität fester Katalysatoren
Kolloquium "Computational Chemistry", Rechenzentrum Universität Düsseldorf, 28.04.2005.
Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
International Karlsruhe Nanoscience Workshop "Computational Tools for Molecules, Clusters and Nanostructures" in Honour of Reinhart Ahlrichs, Forschungszentrum Karlsruhe, 23. – 26.01.2005.
Oxidative Dehydrogenation of Propane and Methanol on Vanadium Oxide Based Catalysts
7^th World Congress of the World Association of Theoretically Oriented Chemists (WATOC-05) "Modelling Structure and Reactivity", Kapstadt/Südafrika, 16. – 21.01.2005.
Supported Vanadium Oxides: Clusters, Films and Bulk Surfaces
4^th International Workshop on Oxide Surfaces (IWOX-4), Universität Turin/Italien und Centre Paul Langevin, Aussois/Frankreich, 04. – 08.01.2005.