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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

Publications

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Accepted Publications

 

  • C. A. Gaggioli, J. Sauer, L. Gagliardi
    Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxide
    J. Am. Chem. Soc., accepted

 


2019

 

  1. N. Richter, F. Feiten, J. Pal, A. Plucienik, E. Emmez, S. Shaikhutdinov, H. Kuhlenbeck, T. Risse, H.-J. Freund, I. Goikoetxea, R. Wlodarczyk, J. Sauer
    Characterization of Phonon Vibrations of Silica Bilayer Films
    icon pdfJ. Phys. Chem. C, 123 (2019) 7110–7117
  2. L. Schöttner, R. Ovcharenko, A. Nefedov, E. Voloshina, Y. Wang, J. Sauer, C. Wöll
    Interaction of Water Molecules with the α-Fe2O3(0001) Surface: A Combined Experimental and Computational Study
    icon pdfJ. Phys. Chem. C, 123 (2019) 8324–8335
  3. M. Alessio, D. Usvyat, J. Sauer
    Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) surface
    icon pdfJ. Chem. Theory Comput. 15 (2019) 1329 - 1344
  4. K. Lokare, B. Braun-Cula, C. Limberg, M. Jorewitz, J. Kelly, K. Asmis, S. Leach, C. Baldauf, I. Goikoetxea, J. Sauer
    Struktur und Reaktivität der Al‐O(H)‐Al‐Einheiten in Siloxidgerüstverbindungen – Modellstudien in Lösung und in Isolation
    icon pdfAngew. Chem. 131 (2019) 912 - 917
    Structure and Reactivity of Al–O(H)–Al Moieties in Siloxide Frameworks – Solution and Gas phase Model Studies
    icon pdfAngew. Chem. Int. Ed. 58 (2019) 902 - 906
  5. M. Rybicki, J. Sauer
    Acid Strength of Zeolitic Brønsted Sites - Dependence on Dielectric Properties
    icon pdfCatal. Today 323 (2019) 86 - 93

 

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2018

 

  1. M. Rybicki, J. Sauer
    Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI
    icon pdfJ. Am. Chem. Soc. 140 (2018) 18151 - 18161
  2. G. Feng, M. V. Ganduglia-Pirovano, C.-F. Huo, J. Sauer
    Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3
    icon pdfJ. Phys. Chem. C 122 (2018) 18445 - 18455
  3. G. Piccini, M. Alessio, J. Sauer
    Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI
    icon pdfPhys. Chem. Chem. Phys. 20 (2018) 19964 - 19970
  4. J. Sauer
    Computational Catalysis: Rigor and Relevance
    in: K. Wüthrich, R. H. Grubbs, T. Visart de Bocarmé, A. de Wit (Eds.), Catalysis in Chemistry and Biology, 24th International Solvay Conference on Chemistry, 18- 22 October 2016, World Scientific, New Jersey 2018, 91-95
  5. D. Kuhness, H. J. Yang, H. W. Klemm, M. Prieto, G. Peschel, A. Fuhrich, D. Menzel, T. Schmidt, X. Yu, S. Shaikhutdinov, A. Lewandowski, M. Heyde, A. Kelemen, R. Wlodarczyk, D. Usvyat, M. Schütz, J. Sauer, and H.-J. Freund
    A Two-dimensional ’Zigzag’ Silica Polymorph on a Metal Support
    icon pdfJ. Am. Chem. Soc. 140 (2018) 6164–6168
  6. E. Zaki, F. Mirabella, F. Ivars-Barceló, J. Seifert, S. Carey, S. Shaikhutdinov, H.-J. Freund, X. Li, J. Paier, J. Sauer
    Water Adsorption on the Fe3O4(111) Surface: Dissociation and Network Formation
    icon pdfPhys. Chem. Chem. Phys. 20 (2018) 15764-15774
  7. C. Penschke, J. Paier, J. Sauer
    Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory
    icon pdfJ. Phys. Chem. C 122 (2018) 9101-9110
  8. M. Alessio, F. Bischoff, J. Sauer
    Chemically Accurate Adsorption Energies for Methane and Ethane Monolayers on the MgO(001) Surface
    icon pdfPhys. Chem. Chem. Phys. 20 (2018) 9760-9769
  9. F. Mirabella, E. Zaki, F. Ivars, S. Schauermann, X. Li, J. Paier, J. Sauer, S. Shaikhutdinov, H.-J. Freund
    Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe3O4(111)-Oberfläche
    icon pdfAngew. Chem. 130 (2018) 1423-1428
    Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111)
    icon pdf Angew. Chem. Int. Ed. 57 (2018) 1409-1413
  10. X. Li, J. Paier, J. Sauer, F. Mirabella, E. Zaki. F. Ivars Barcelor, S. Shaikhutdinov, H.-J. Freund
    Surface termination of Fe3O4(111) films studied by CO adsorption revisited
    icon pdfJ. Phys. Chem. B 122 (2018) 527-533

 

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2017

 

  1. C. Yang, X. Yu, S. Heissler, P. Weidler, A. Nefedov, Y. Wang, C. Wöll. T. Kropp, J. Paier, J. Sauer
    O2-Aktivierung an Cerdioxid-Katalysatoren - Zur Bedeutung der kristallographischen Orientierung des Substrats
    icon pdf Angew. Chem. 129 (2017) 16618–16623
    O2 Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation
    icon pdf Angew. Chem. Int. Ed. 56 (2017) 16399–16404
  2. K. Werner, X. Weng, F. Calaza, M. Sterrer, T. Kropp, J. Paier, J. Sauer, M. Wilde, K. Fukutani, S. Shaikhutdinov, H.-J. Freund
    Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111)
    icon pdfJ. Am. Chem. Soc. 139 (2017) 17608–17616
  3. T. Kropp, J. Paier, J. Sauer
    Interactions of Water with the (111) and (100) Surfaces of Ceria
    icon pdfJ. Phys. Chem. C 121 (2017) 21571–21578
  4. B. Solis, J. Sauer, Y. Cui, S. Shaikhutdinov, H.-J. Freund
    Oxygen Scrambling of CO2 Adsorbed on CaO(001)
    icon pdfJ. Phys. Chem. C 121 (2017) 18625–18634
  5. T. Kropp, J. Paier, J. Sauer
    Oxidative Dehydrogenation of Methanol at Ceria-supported Vanadia Oligomers
    icon pdfJ. Catal. 352 (2017) 382–387
  6. K. Sillar, A. Kundu, J. Sauer
    Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal-Organic Frameworks
    icon pdfJ. Phys. Chem. C 121 (2017) 12789–12799
  7. A. Kundu, K. Sillar, J. Sauer
    Ab initio prediction of adsorption isotherms for gas mixtures by grand canonical Monte Carlo on a lattice of sites
    icon pdfJ. Phys. Chem. Lett. 8 (2017) 2713–2718
  8. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, J. Sauer
    Gas phase vibrational spectroscopy of (Al2O3)1-6AlO2-
    icon pdfChemPhysChem 18 (2017) 868–872
  9. A. Boese, J. Sauer
    QM:QM for Molecular Crystals: The Crystal Structures of Small Alkanes
    icon pdfCryst. Growth Des. 17 (2017) 1636–1646
  10. M. Fagiani, X. Song, S. Debnath; S. Gewinner, W. Schöllkopf, K. Asmis, F. Bischoff, F. Müller, J. Sauer
    Dissociative Water Adsorption by Al3O4+ in the Gas Phase
    icon pdfJ. Phys. Chem. Lett. 8 (2017) 1272–1277
  11. B. H. Solis, Y. Cui, X. Weng, J. Seifert, S. Schauermann, J. Sauer, S. Shaikhutdinov, H.-J. Freund
    Initial stages of CO2 adsorption on CaO: a combined experimental and computational study
    icon pdfPhys. Chem. Chem. Phys. 19 (2017) 4231-4242

 

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2016


 

  1. M. Ončák, R. Włodarczyk, J. Sauer
    Hydration Structures of MgO, CaO, and SrO (001) Surfaces
    icon pdfJ. Phys. Chem. C 120 (2016) 24762-24769
  2. A. Kundu, G. Piccini, K. Sillar, J. Sauer
    Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks
    icon pdfJ. Am. Chem. Soc. 138 (2016) 14047-14056
  3. K. S. Lokare, N. Frank, B. Braun, I. Goikoetxea, J. Sauer, C. Limberg
    Trapping Aluminium Hydroxide Clusters from Speciation in Aluminium(III)/Water Systems With the Aid of Trisilanols - Reproducible, Large Scale Access to Molecular Aluminate Models
    icon pdfAngew. Chem. Int. Ed. 55 (2016) 12325-12329
    icon pdfAngew. Chem. 128 (2016) 12513-12517
  4. R. Ovcharenko, E.N. Voloshina, J. Sauer
    Water adsorption and O-defect formation on Fe2O3(0001) surfaces
    icon pdfPhys. Chem. Chem. Phys. 18 (2016) 25560-25568
  5. D. Boese, J. Sauer
    Accurate Adsorption Energies for Small Molecules on Oxide Surfaces: CH4/MgO(001) and C2H6/MgO(001)
    icon pdfJ. Comp. Chem. 37 (2016) 2374-2385
  6. J. Sauer
    Brønsted activity of two-dimensional zeolites compared to bulk materials
    icon pdfFaraday Discuss. 188 (2016) 227-234
  7. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. Asmis, F. A. Bischoff, F. Berger, J. Sauer
    Gas Phase Structures and Charge Localization in Small Aluminum Oxide Anions: Infrared Photodissociation Spectroscopy and Electronic Structure Calculations
    icon pdfJ. Chem. Phys. 144 (2016) 244305
  8. M.-C. Silaghi, C. Chizallet, J. Sauer, P. Raybaud
    Dealumination mechanisms of zeolites and extra-framework aluminum confinement
    icon pdfJ. Catal. 339 (2016) 242-255
  9. G. Piccini, M. Alessio, J. Sauer
    Ab initio calculation of rate constants for molecule - surface reactions with chemical accuracy
    icon pdfAngew. Chem. Int. Ed.54 (2016) 5235-5237
    icon pdfAngew. Chem. 128 (2016) 5321-5323
  10. P. Schlexer, G. Pacchioni, R. Włodarczyk, J. Sauer
    CO Adsorption on a Silica Bilayer Supported on Ru(0001)
    icon pdfSurf. Sci. 648 (2016) 2-9
  11. C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer
    Methanol Adsorption on Monocrystalline Ceria Surfaces
    icon pdfJ. Catal. 336 (2016) 116-125
  12. X. Yu, E. Emmez, Q. Pan, B. Yang, S. Pomp, W. E. Kaden, M. Sterrer, S. Shaikhutdinov, H.-J. Freund, I. Goikoetxea, R. Włodarczyk, J. Sauer
    Electron stimulated hydroxylation of a metal supported silicate film
    icon pdfPhys. Chem. Chem. Phys. 18 (2016) 3755-3764
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2015

 

 

  1. P. Dementyev, K.-H. Dostert, F. Ivars-Barceló, C. P. O'Brian, F. Mirabella, S. Schauermann, X. Li, J. Paier, J. Sauer, H.-J. Freund
    Water Interaction with Iron Oxides
    icon pdfAngew. Chem. Int. Ed. 54 (2015) 13942-13946
  2. M. Rybicki, J. Sauer
    Acidity of two-dimensional zeolites
    icon pdfPhys. Chem. Chem. Phys. 17 (2015) 27873-27882
  3. F. D. Fischer, J. Sauer, X. Yu, J. A. Boscoboinik, S. Shaikhutdinov, H.-J. Freund
    Ultrathin Ti-Silicate Film on a Ru(0001) Surface
    icon pdfJ. Phys. Chem. C 119 (2015) 15443-15448
  4. C. Tuma, J. Sauer
    Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites
    icon pdfJ. Chem. Phys. 143 (2015) 102810
  5. M. Ončák, R. Włodarczyk, J. Sauer
    Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation
    icon pdfJ. Phys. Chem. Lett. 6 (2015) 2310–2314
  6. F. E. Feiten, J. Seifert, J. Paier, H. Kuhlenbeck, H. Winter, J. Sauer, H.-J. Freund
    Surface Structure of V2O3 Revisited
    icon pdfPhys. Rev. Lett. 114 (2015) 216101
  7. G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher
    Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
    icon pdfJ. Phys. Chem. C 119 (2015) 6128–6137
  8. J. Sauer, H.-J. Freund
    Models in Catalysis
    icon pdfCatal. Lett. 145 (2015) 109-125
  9. M. C. Silaghi, C. Chizallet, E. Petracovschi, T. Kerber, J. Sauer, P. Raybaud
    Regioselectivity of Al-O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted-Evans-Polanyi Relationship
    icon pdfACS Catal. 5 (2015) 11–15

 

 

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2014

 

 

  1. J. Sauer, M. Pritzsche, J. Döbler
    Catalytically active vanadia species on silica: Effect of oxygen and water
    icon pdfJ. Phys. Chem. C 118 (2014) 29159–29163
  2. T. Kropp, J. Paier, J. Sauer
    Support effect in oxide catalysis: Methanol oxidation on vanadia/ceria
    icon pdfJ. Am. Chem. Soc. 136 (2014) 14616–14625
  3. M. Vandichel, S. Biswas, K. Leus, J. Paier, J. Sauer, T. Verstraelen, P. V. D. Voort, M. Waroquier, V. V. Speybroeck
    Catalytic Performance of Vanadium MIL-47 and linker substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach.
    icon pdfChemPlusChem 79 (2014) 1183–1197
  4. K. Kwapien, J. Paier, J. Sauer, M. Geske, U. Zavyalova, R. Horn, P. Schwach, A. Trunschke, R. Schlögl
    Sites for Methane Activation on Li-doped MgO Surfaces
    icon pdfAngew. Chem. Int. Ed. 53 (2014) 8774–8778
    icon pdfAngew. Chem. 126 (2014) 8919–8923
  5. C. Büchner, L. Lichtenstein, X. Yu, J. A. Boscoboinik, B. Yang, W. Kaden, M. Heyde, S. K. Shaikhutdinov, R. Włodarczyk, M. Sierka, J. Sauer, H.-J. Freund
    Ultrathin Silica Films: The Atomic Structure of Two-dimensional Crystals and Glasses
    icon pdfChem. Eur. J. 20 (2014) 9176–9183
  6. J. Liu, F. Mohamed, J. Sauer
    Selective oxidation of propene by vanadium oxide monomers supported on silica
    icon pdfJ. Catal. 317 (2014) 75–82
  7. X. Rozanska, R. Fortrie, J. Sauer
    Size-dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane
    icon pdfJ. Am. Chem. Soc. 136 (2014) 7751–7761
  8. T. Maier, A. Boese, J. Sauer, T. Wende, M. Fagiani, K. Asmis
    The Vibrational Spectrum of FeO2+ Isomers - Theoretical Benchmark and Experiment
    icon pdfJ. Chem. Phys. 140 (2014) 204315
  9. G. Piccini, J. Sauer
    The Effect of Anharmonicity on Adsorption Thermodynamics
    icon pdfJ. Chem. Theory Comput. 10 (2014) 2479–2487
  10. B. Helmich, M. Sierka, J. Döbler, J. Sauer
    Structure and properties of bimetallic titanium and vanadium oxide clusters
    icon pdfPhys. Chem. Chem. Phys. 16 (2014) 8441–8447

 

 

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2013

 

 

  1. R. Włodarczyk, J. Sauer, X. Yu, J. Boscoboinik, B. Yang, S. Shaikhutdinov, H.-J. Freund
    The atomic structure of an ultrathin Fe-silicate film grown on a metal: A monolayer of clay?
    icon pdfJ. Am. Chem. Soc. 51 (2013) 19222–19228
  2. R. Y.Cui, N. Nilius, X. Shao, M. Baldofski, J. Sauer, H.-J. Freund
    Adsorption, Activation and Dissociation of Oxygen on Doped Oxides
    icon pdfAngew. Chem. Int. Ed. 52 (2013) 11385–11387
  3. Y. Pan, N. Nilius, H.-J. Freund, J. Paier, C. Penschke, J. Sauer
    Titration of Ce3+ ions in the CeO2(111) surface by Au Adatoms
    icon pdfPhys. Rev. Lett 111 (2013) 206101
  4. G. Piccini, J. Sauer
    Quantum chemical free energies: structure optimization and vibrational frequencies in normal modes
    icon pdfJ. Chem. Theory Comput. 9 (2013) 5038–5045
  5. N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, M. Scheffler
    Concentration of vacancies at metal oxide surfaces: Case study of MgO(100)
    icon pdfPhys. Rev. Lett. 111 (2013) 045502
  6. Z.-C. Wang, J.-W. Liu, M. Schlangen, T. Weiske, D. Schröder, J. Sauer, H. Schwarz
    Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals
    icon pdfChem. Eur. J. 19 (2013) 11496–11501
  7. A. D. Boese, J. Sauer
    Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
    icon pdfPhys. Chem. Chem. Phys. 15 (2013) 16481–16493
  8. J. A. Boscoboinik, X. Yu, E. Emmez, B. Yang, S. Shaikhutdinov, F. D. Fischer, J. Sauer, H.-J. Freund
    The interaction of probe molecules with bridging hydroxyls of two-dimensional zeolites: a surface science approach
    icon pdfJ. Phys. Chem. C 117 (2013) 13547–13556
  9. J. Paier, T. Kropp, C. Penschke, J. Sauer
    Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory
    icon pdfFaraday Discuss. 162 (2013) 233-245
    General Discussion for this article:
    icon pdfFaraday Discuss. 162 (2013) 307-321
  10. J. Paier, C. Penschke, J. Sauer
    Oxygen defects and the surface chemistry of ceria - quantum chemical studies compared to experiment
    icon pdfChem. Rev. 113 (2013) 3949–3985
  11. S. Sicolo, J. Sauer
    Interaction of CO with Electron-Rich Defects on MgO(100)
    icon pdfJ. Phys. Chem. C 117 (2013) 8365–8373
  12. C. Penschke, J. Paier, J. Sauer
    Oligomeric vanadium oxide species supported on the CeO2(111) surface: Structure and reactivity studied by density functional theory
    icon pdfJ. Phys. Chem. C 117 (2013) 5274–5285

 

 

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2012

 

  1. B. Beck, M. Harth, N. G. Hamilton, C. Carrero, J. J. Uhlrich, A. Trunschke, S. Shaikhutdinov, H. Schubert, H.-J. Freund, R. Schlögl, J. Sauer, R. Schomäcker
    Partial oxidation of ethanol on vanadia catalysts on supporting oxides with different redox properties compared to propane
    icon pdfJ. Catal. 296 (2012) 120–131
  2. K. Sillar, J. Sauer
    Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks (MOFs). The effect of lateral interactions for methane/CPO-27-Mg
    icon pdf J. Am. Chem. Soc. 134 (2012) 18354-18365
  3. E. Janssens, S. Lang, M. Brümmer, A. Niedziela, G. Santambrogio, K. Asmis, J. Sauer
    Kinetic Study of the Reaction of Vanadium and Vanadium-Titanium Oxide Cluster Anions with SO2
    icon pdf Phys. Chem. Chem. Phys 14 (2012) 14344-14353
  4. A. J. Window, A. Hentz, D. C. Sheppard, G. S. Parkinson, D. P. Woodruff, W. Unterberger, T. C. Q. Noakes, P. Bailey, M. V. Ganduglia-Pirovano, J. Sauer
    The structure of epitaxial V2O3 films and their surfaces: a medium energy ion scattering study
    icon pdf Surf. Sci. 606 (2012) 1716–1727
  5. B. Yang, W. E. Kaden, X. Yu, J. A. Boscoboinik, Y. Martynova, L. Lichtenstein, M. Heyde, M. Sterrer, R. Włodarczyk, M.Sierka, J. Sauer, S. Shaikhutdinov, H.-J. Freund
    Thin silica films on Ru(0001): Monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra
    icon pdf Phys. Chem. Chem. Phys. 14 (2012) 11344-11351
  6. cover page
    B. Yang, Y. Pan, X. Lin, N. Nilius, H.-J. Freund, C. Hulot, A. Giraud, S. Blechert, S. Tosoni, J. Sauer
    Stabilizing gold adatoms by thiophenyl derivates: A possible route towards metal redispersion
    icon pdf J. Am. Chem. Soc. 134 (2012) 11161-11167
  7. I. Matanović, J. Belof, B. Space, K. Sillar, J. Sauer, J. Eckert, Z. Bačić
    Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations
    icon pdf J. Chem. Phys. 137 (2012) 014701
  8. K. R. Asmis, T. Wende, M. Brümmer, O. Gause, G. Santambrogia, E. C. Stanca-Kaposta, J. Döbler, A. Niedziela, J. Sauer
    Structural Variability in Transition Metal Oxide Clusters: Gas Phase Vibrational Spectroscopy of V3O6-8+
    icon pdf Phys. Chem. Chem. Phys. 14 (2012) 9377-9388
  9. J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H.-J. Freund
    Modeling Zeolites via Metal Supported, Two-Dimensional Aluminosilicate films
    icon pdf Angew. Chem. Int. Ed. 51 (2012) 6005-6008
    icon pdf Angew. Chem. 124 (2012) 6107-6111
  10. R. Włodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Uhlrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikhutdinov, H.-J. Freund
    Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)
    icon pdf Phys. Rev. B 85 (2012) 085403
  11. M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer
    Structure determination of neutral MgO clusters - hexagonal nanotubes and cages
    icon pdf Phys. Chem. Chem. Phys. 14 (2012) 2849-2856
  12. 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
    icon pdf Angew. Chem. Int. Ed. 51 (2012) 404-407 Angew. Chem. 124 (2012) 416 - 420
  13. 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
    icon pdf Surf. Sci. 606 (2012) 161-173

 

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2011

 

  1. S. Tosoni, A. D. Boese, J. Sauer
    Interaction between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface
    icon pdf J. Phys. Chem. C 115 (2011) 24871-24879
  2. 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)
    icon pdf J. Phys. Chem. C 115 (2011) 21777-21784
  3. 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
    icon pdf J. Phys. Chem. C 115 (2011) 21785-21790
  4. 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
    icon pdf Phys. Chem. Chem. Phys. 13 (2011) 19393-19400
  5. 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 KCl(001) surface
    icon pdf Phys. Rev. B 84 (2011) 125440
  6. 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 CemVnOo+Gas Phase Clusters
    icon pdf J. Phys. Chem. A 115 (2011) 11187-11192
  7. 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)
    icon pdf Phys. Rev. B 84 (2011) 115461
  8. C. S. Guo, K. Hermann, M. Hävecker, J. P. Thielemann, P. Kube, L. J. Gregoriades, A. Trunschke, J. Sauer, R. Schlögl
    Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: quantum theory and experiment
    icon pdf J. Phys. Chem. C 115 (2011) 15449-15458
  9. M. Tonigold, Y. Lu, A. Mavrandonakis, A. Puls, R. Staudt, J. Möllmer, J. Sauer, D. Volkmer
    Pyrazolate-Based Cobalt(II)-Containing Metal-Organic Frameworks in Heterogeneous Catalytic Oxidation Reations: Elucidating the Role of Entatic States for Biomimetic Oxidation Processes
    icon pdf Chem. Eur. J. 17 (2011) 8671-8695
  10. 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)
    icon pdf Top. Catal. 54 (2011) 669-684
  11. J. Sauer
    Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
    icon pdf Nova Acta Leopoldina NF 110, Nr. 377 (2011) 99-117
  12. 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
    icon pdf Phys. Rev. Lett. 106 (2011) 246801
  13. C. Popa, M. V. Ganduglia-Pirovano, J. Sauer
    Periodic Density Functional Theory Study of VOn Species Supported on the CeO2 Surface
    icon pdf J. Phys. Chem. C 115 (2011) 7399-7410
    icon-pdf Supporting Information
  14. R. Włodarczyk, M. Sierka, K. Kwapien, J. Sauer, E. Carrasco, A. Aumer, J. F. Gomes, M. Sterrer, H.-J. Freund
    Structures of the Ordered Water Monolayer on MgO(001)
    icon pdf J. Phys. Chem. C 115 (2011) 6764-6774
    icon-pdf Supporting Information
  15. 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 a KCl(001) surface
    icon pdf Nucl. Instr. and Meth. B 269 (2011) 799-803
  16. K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G.Meijer
    Structural Diversity and Flexibility of MgO Gas-Phase Clusters
    icon-pdf Angew. Chem. Int. Ed. 50 (2011) 1716-1719
    icon-pdf Supporting Information

 

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2010

 

  1. 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+
    icon pdf Int. J. Mass Spectrom. 297 (2010) 102-106
  2. S. Tosoni, J. Sauer
    Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
    icon pdf Phys. Chem. Chem. Phys 12 (2010) 14330-14340
    icon-pdf Supporting Information
  3. E. Carrasco, M. A. Brown, M. Sterrer, H.-J. Freund, K. Kwapien, M. Sierka, J. Sauer
    Thickness-Dependent Hydroxylation of MgO(001) Thin Films
    icon pdf J. Phys. Chem. C 114 (2010) 18207-18214
  4. 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)
    icon pdf Phys. Rev. Letters 105 (2010) 146104
    icon-pdf Supporting Information
  5. J. Sauer
    Acidic catalysis by zeolites and the active site concept
    icon pdfin: W. Reschetilowksi & Wolfgang Hönle (Eds.), On Catalysis (Edition Ostwald, Vol. 2), VWB - Verlag für Wissenschaft und Bildung, Berlin 2010, 136-161
  6. 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
    icon pdf J. Comput. Chem. 31 (2010) 2568-2576
    icon-pdf Supporting Information
  7. N. Hansen, T. Kerber, J. Sauer, A. T. Bell, F. J. Keil
    Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
    icon pdf J. Am. Chem. Soc. 132 (2010) 11525-11538
    icon pdf Supporting Information
  8. 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)
    icon pdf Phys. Rev. B 82 (2010) 035436
  9. K. Kwapien, M. Sierka, J. Döbler, J. Sauer
    Reactions of H2, CH4, C2H6 and C3H8 with [(MgO)n]+ clusters studied by density functional theory
    icon pdf ChemCatChem 2 (2010) 819-826
    icon-pdf Supporting Information
  10. C. Tuma, T. Kerber, J. Sauer
    The tert-Butyl Cation in H-Zeolites - Deprotonation to Isobutene and Conversion to Surface Alkoxides
    icon pdf Angew. Chemie Int. Ed. 49 (2010) 4678-4680 Angew. Chem. 122 (2010) 4783 - 4786
    icon-pdf Supporting Information
  11. D. Schröder, J. Roithová, E. Alikhani, K. Kwapien, J. Sauer
    Preferential Activation of Primary C-H bonds in the Reactions of Small Alkanes with the Diatomic MgO+. Cation
    icon pdf Chem. Eur. J. 16 (2010) 4110-4119
  12. V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
    Vanadia Aggregates on an Ultrathin Aluminium Oxide Film on NiAl(110)
    icon pdf J. Phys. Chem. C 114 (2010) 4983-4994
    icon-pdf Supporting Information
  13. 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
    icon pdf Phys. Rev. B 81 (2010) 073411
  14. 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
    icon pdf J. Phys. Chem. C 114 (2010) 2967-2979
  15. 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
    icon pdf J. Am. Chem. Soc. 132 (2010) 2345-2349
  16. 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)
    icon pdf Phys. Rev. B. 81 (2010) 045422
  17. 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
    icon pdf Dalton Trans. 39 (2010) 103-106

 

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2009

 

  1. 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)
    icon pdf New J. Phys. 11 (2009) 093007
  2. 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
    icon pdf Angew. Chemie Int. Ed. 48 (2009) 8006-8009
  3. M. Sierka, J. Döbler, J. Sauer, H.-J. Zhai, L.-S. Wang
    The [(Al2O3)2]- Anion Cluster: Electron Localization-Delocalization Isomerism
    icon pdf ChemPhysChem 10 (2009) 2410-2413
  4. X. Rozanska, J. Sauer
    Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to other Vanadium Oxide Species
    icon pdf J. Phys. Chem. A 113 (2009) 11586-11594
  5. A. Hofmann, M. V. Ganduglia-Pirovano, J. Sauer
    Vanadia and Water Coadsorption on Tetragonal Zirconia Surfaces
    icon pdf J. Phys. Chem. C 113 (2009) 18191-18203
  6. J. Döbler, M. Pritzsche, J. Sauer
    Vibrations of Silica Supported Vanadia: Variation with Particle Size and Local Surface Structure
    icon pdf J. Phys. Chem. C 113 (2009) 12454-12464
  7. 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
    icon pdf J. Phys. Chem. C 113 (2009) 8336-8342
  8. 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?
    icon pdf Angew. Chem. Int. Ed. 48 (2009) 3695-3698; Angew. Chem. 121 (2009) 3750-3753
  9. 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
    icon pdf Phys. Chem. Chem. Phys. 11 (2009) 3290-3299
  10. A. M. Burow, M. Sierka, J. Döbler, J. Sauer
    Point Defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method
    icon pdf J. Chem. Phys. 130 (2009) 174710
  11. K. Sillar, A. Hofmann, J. Sauer
    Ab Initio Study of Hydrogen Adsorption in MOF-5
    icon pdf J. Am. Chem. Soc. 131 (2009) 4143-4150
  12. 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
    icon pdf Phys. Chem. Chem. Phys. 11 (2009) 1237-1247
  13. M. V. Vener, X. Rozanska, J. Sauer
    Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n=1-4
    icon pdf Phys. Chem. Chem. Phys. 11 (2009) 1702-1712
  14. 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
    icon pdf J. Phys. Chem. C 113 (2009) 1447-1458
  15. 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)
    icon pdf Phys. Rev. Lett. 102 (2009) 026101
  16. S. Svelle, C. Tuma, X. Rozanska, T. Kerber, J. Sauer
    Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
    icon pdf J. Am. Chem. Soc. 131 (2009) 816-825

 

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2008

 

  1. 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)
    icon pdf Surf. Sci. 602 (2008) 3338-3342
  2. R. Fortrie , T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer
    Nonuniform temperature dependence of the reactivity of disordered VOx/Κ-Al2O3(001) surfaces: A density functional theory based Monte Carlo study
    icon pdf J. Chem. Phys. 129 (2008) 224710
  3. 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)+
    icon pdf J. Am. Chem. Soc. 130 (2008) 15143-15149
  4. 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
    icon pdf Topics in Catal. 50 (2008) 106-115
  5. 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
    icon pdf Collect. Czech. Chem. Commun. 73 (2008) 909-920
  6. T. Kerber, M. Sierka, J. Sauer
    Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory
    icon pdf J. Comput. Chem. 29 (2008) 2088-2097
  7. 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
    icon pdf J. Phys. Chem. C 112 (2008) 11796-1812
  8. G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, M. Sierka, J. Sauer, G. Meijer, K. R. Asmis
    Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions
    icon pdf Phys. Chem. Chem. Phys. 10 (2008) 3992-4005
  9. X. Rozanska, J. Sauer
    Oxidative Conversion of C1-C3 Alkanes by Vanadium Oxide Catalysts. DFT results and Their Accuracy
    icon pdf Int. J. Quant. Chem. 108 (2008) 2223-2229
  10. 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
    icon pdf Phys. Rev. Lett. 100 (2008) 096802
  11. 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
    icon pdf J. Catal. 256 (2008) 84-94
  12. 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
    icon pdf Angew. Chem. Int. Ed. 47 (2008) 1946-1950; Angew. Chem. 120 (2008) 1972-1976
    icon-pdf Supporting Information
  13. C. Ohde, M. Brandt, C. Limberg, J. Döbler, B. Ziemer, J. Sauer
    V2O5/SiO2 Surface Inspired, Silsesquioxane-derived Oxovanadium Complexes and their Properties
    icon pdf
    Dalton Trans. 5 (2008) 326-331
  14. J. Sauer
    C-H Bond Activation by Transition Metal Oxides
    icon pdfin K. Morokuma, D. G. Musaev (Eds.), Computational Modeling for Homogeneous and Enzymatic Catalysis, Wiley-VCH, Weinheim (2008) 231-244

 

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2007

 

  1. 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
    icon pdf Phys. Rev. Lett. 99 (2007) 226103
  2. J. Sauer
    Zeolite Modelling: Active Sites in Different Framework Structures and in Different Crystallographic Positions
    icon pdfin: K. Harris, P. Edwards (Eds.), Turning Points in Solid-State, Materials and Surface Sience, The Royal Society of Chemistry, Cambridge 2007, p. 441-456
  3. 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)
    icon pdf Surf. Sci. 601 (2007) 4849-4861
  4. P. Nachtigall, J. Sauer
    Applications of Quantum Chemical Methods in Zeolite Science
    icon pdfin: J. Cejka, H. van Bekkum, A. Corma, F. Schüth (Eds.), "Introduction to Zeolite Science and Practice" (Stud. in Surf. Sci. and Catal., Bd. 168), Elsevier, Amsterdam 2007, S. 701-736
  5. 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
    icon pdf J. Chem. Phys. 127 (2007) 154102
  6. 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)
    icon pdf J. Am. Chem. Soc. 129 (2007) 13270-13276
  7. P. Rejmak, M. Sierka, J. Sauer
    Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide
    icon pdf Phys. Chem. Chem. Phys. 9 (2007) 5446-5456
  8. J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer
    Formation of cerium orthovanadate (CeVO4): DFT+U Study
    icon pdf Phys. Rev. B 76 (2007) 125117
  9. 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
    icon pdf Angew. Chem. 119 (2007) 7424-7427 Angew. Chem. Int. Ed. 46 (2007) 7286-7289
  10. S. Feyel, H. Schwarz, D. Schröder, C. Daniel, H. Hartl, J. Döbler, J. Sauer, G. Santambrogio, L. Wöste, K. R. Asmis
    Gas-Phase Infrared Photodissociation Spectroscopy of Tetravanadiumoxo and Oxo-Methoxo Cluster Anions
    icon pdf ChemPhysChem. 8 (2007) 1640-1647
  11. J. Sauer
    Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
    icon pdfin: K. Eguchi, M. Machida, I. Yamanaka, (Eds.), "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
  12. 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
    icon pdf Phys. Chem. Chem. Phys. 9 (2007) 3600-3618
  13. 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
    icon pdf J. Chem. Phys. 126 (2007) 234710
  14. K. R. Asmis, J. Sauer
    Mass-selective Vibrational Spectroscopy of Vanadium Oxide Cluster Ions
    icon pdf Mass Spectrom. Rev. 26 (2007) 542-562
  15. M. V. Ganduglia-Pirovano, A. Hofmann, J. Sauer
    Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
    icon pdf Surf. Sci. Reports 62 (2007) 219-270
  16. X. Rozanska, R. Fortrie, J. Sauer
    Oxidative Dehydrogenation of Propane by Monomeric Vanadium Oxide Sites on Silica Support
    icon pdf J. Phys. Chem. C 111 (2007) 6041-6050
  17. 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
    icon pdf Angew. Chem. Int. Ed. 46 (2007) 3372-3375 Angew. Chem. 119 (2007) 3437-3440
  18. 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)
    icon pdf J. Phys. Chem. C 111 (2007) 5141-5153
  19. 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
    icon pdf Phys. Rev. B 75 (2007) 045121

 

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2006

 

  1. 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
    icon pdf Angew. Chem. Int. Ed. 45 (2006) 7636-7639 Angew. Chem. 118 (2006) 7798-7801
  2. 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
  3. cover page
    C. Tuma, J. Sauer
    Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations - Protonation of Isobutene in Zeolite Ferrierite
    icon pdf Phys. Chem. Chem. Phys. 8 (2006) 3955-3965
  4. 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+
    icon pdf Inorg. Chem. 45 (2006) 6235-6245
  5. 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
    icon pdf Top. Catal. 38 (2006) 117-125
  6. S. Feyel, J. Döbler, D. Schröder, J. Sauer, H. Schwarz
    Thermal Activation of Methane by Tetranuclear [V4O10]+
    icon pdf Angew. Chem. 118 (2006) 4797-4801 Angew. Chem. Int. Ed. 45 (2006) 4681-4685
  7. 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
    icon pdf Angew. Chem. 118 (2006) 4793-4797 Angew. Chem. Int. Ed. 45 (2006) 4677-4681
  8. 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
    icon pdfSurf. Sci. Lett. 600 (2006) L164-L168
  9. E. Janssens, G. Santambrogio, M. Brümmer, L. Wöste, P. Lievens, J. Sauer, G. Meijer, K. R. Asmis
    Isomorphous Substitution in Bimetallic Oxide Clusters
    icon pdf Phys. Rev. Lett. 96 (2006) 233401
  10. 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
    icon pdf Chem. Phys. Lett. 424 (2006) 115-119
  11. 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
    icon pdf Phys. Rev. B 73 (2006) 165414
  12. 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
    icon pdf Surf. Sci. 600 (2006) 1497-1503
  13. 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)
    icon pdf Phys. Chem. Chem. Phys. 8 (2006) 1593-1600

 

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2005

 

  1. 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)
    icon pdf J. Phys. Chem. B 109 (2005) 23532-23542
  2. 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)
    icon pdf J. Phys. Chem. B 109 (2005) 23523-23531
  3. X. Li, K. Nagaoka, L. J. Simon, R. Olindo, J. A. Lercher, A. Hofmann, J. Sauer
    Oxidative Activation of n-Butane on Sulfated Zirconia
    icon pdf J. Am. Chem. Soc. 127 (2005) 16159-16166
  4. 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)
    icon pdf Khim. Fiz. 24 (2005) 39-43
  5. J. Sauer, J. Döbler
    Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface
    icon pdf ChemPhysChem 6 (2005) 1706-1710
  6. 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
    icon pdf Phys. Rev. Lett. 95 (2005) 076103
  7. J. Döbler, M. Pritzsche, J. Sauer
    Oxidation of Methanol to Formaldehyde on Supported Vanadium Oxide Catalysts Compared to Gas Phase Molecules
    icon pdf J. Am. Chem. Soc. 127 (2005) 10861-10868
  8. C. Tuma, J. Sauer
    Protonated Isobutene in Zeolites: tert-Butyl Cation or Alkoxide?
    icon pdf Angew. Chem. 117 (2005) 4847-4849 Angew. Chem. Int. Ed. 44 (2005) 4769-4771
  9. M. Sierka, J. Sauer
    Hybrid Quantum Mechanics/Molecular Mechanics Methods and Their Application
    in: S. Yip (Ed.), The Handbook of Materials Modeling, Part A. Methods, Springer, Dordrecht, 2005, 241-258
  10. K. R. Asmis, G. Santambrogio, M. Brümmer, J. Sauer
    Polyhedral Vanadium Oxide Cages: Infrared Spectra of Cluster Anions and Size-Induced d Electron Localization
    icon pdf Angew. Chem. 117 (2005) 3182-3185 Angew. Chem. Int. Ed., 44 (2005) 3122-3125
  11. V. Nieminen, M. Sierka, D. Y. Murzin, J. Sauer
    Stabilities of C3-C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study
    icon pdf J. Catal. 231 (2005) 393-404
  12. 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
    icon pdf J. Phys. Chem. B 109 (2005) 3539-3545
  13. V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
    Crystal Structure and Vibrational Spectra of AlVO4. A DFT Study
    icon pdf J. Phys. Chem. B 109 (2005) 394-400
  14. M. V. Ganduglia-Pirovano, J. Sauer
    Reduction of the (001) Surface of Γ-V2O5 compared to Α-V2O5
    icon pdf J. Phys. Chem. B 109 (2005) 374-380.
  15. M. V. Vener, J. Sauer
    Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4-
    icon pdf Phys. Chem. Chem. Phys. 7 (2005) 258-263

 

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2004

 

  1. 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
    icon pdf J. Phys. Org. Chem. 17 (2004) 990-1006
  2. X. Solans-Monfort, V. Branchadell, M. Sodupe, M. Sierka, J. Sauer
    Electron hole formation in acidic zeolite catalysts
    icon pdf J. Chem. Phys. 121 (2004) 6034-6041
  3. J. Sauer, J. Döbler
    Structure and Reactivity of V2O5: Bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions
    icon pdf Dalton Trans. 19 (2004) 3116-3121
  4. A. Hofmann, J. Sauer
    Surface structure of hydroxylated and sulphated zirconia. A periodic density-functional study.
    icon pdf J. Phys. Chem. B 108 (2004) 14652-14662
  5. 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
    icon pdf J. Phys. Chem. B 108 (2004) 13674-13682
  6. 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]
    icon pdf Chem. Commun. 15 (2004) 1729-1731
  7. 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

    icon pdf J. Catal. 226 (2004) 88-100
  8. M. V. Ganduglia-Pirovano, J. Sauer
    Stability of reduced V2O5(001) surfaces
    icon pdf Phys. Rev. B. 70 (2004) 045422
  9. V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer
    Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates
    icon pdf Phys. Rev. B 69 (2004) 165420
  10. 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
    icon pdf J. Chem. Phys. 120 (2004) 6461-6470.
  11. 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
    icon pdf Inorg. Chem. 43 (2004) 1976-1985
  12. C. Tuma, J. Sauer
    A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites
    icon pdf Chem. Phys. Lett. 387 (2004) 388-394
  13. M. Pykavy, C. van Wüllen, J. Sauer
    Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies
    icon pdf J. Chem. Phys. 120 (2004) 4207-4215
  14. L. A. Clark, M. Sierka, J. Sauer
    Computational Elucidation of the Transition State Shape Selectivity Phenomenon
    icon pdf J. Am. Chem. Soc. 126 (2004) 936-947

 

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2003

 

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

 

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2002

 

  1. 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+
    icon pdf Inorg. Chem. 41 (2002) 5882-5890
  2. O. Hübner, J. Sauer
    Structure and thermochemistry of Fe2S2-/0/+ gas phase clusters and their fragments. B3LYP calculations
    icon pdf Phys. Chem. Chem. Phys. 4 (2002) 5234-5243
  3. 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
    icon pdf Phys. Chem. Chem. Phys. 4 (2002) 5207-5216
  4. 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.
    icon pdfin: R. Aiello, G. Giordano, F. Testa (Eds.), "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, p. 643-649
  5. O. Hübner, J. Sauer
    Confirmation of 9Sg- and 8Su- ground states of Fe2 and Fe2- by CASSCF/MRCI
    icon pdf Chem. Phys. Lett. 358 (2002) 442-448
  6. P. Spuhler, M. C. Holthausen, D. Nachtigallová, P. Nachtigall, J. Sauer
    On the existence of CuI pairs in ZSM-5 - A Computational Study
    Chem. Eur. J. 8 (2002) 2099-2155
  7. O. Hübner, J. Sauer
    The electronic states of Fe2S2-/0/+/2+
    icon pdf J. Chem. Phys. 116 (2002) 617-628

 

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2001

 

  1. S. F. Vyboishchikov, J. Sauer
    (V2O5)n Gas-Phase Clusters (n=1-12) Compared to V2O5 Crystal: DFT Calculations
    icon pdf J. Phys. Chem. A 105 (2001) 8588-8598
  2. M. Sierka, J. Sauer
    Proton jumps in dehydrated acidic zeolite catalysts. Rate predictions based on ab initio calculations.
    icon pdf in: A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Eds.),
    "Zeolites and Mesoporous Materials at the Dawn of the 21st Century"
    (Stud. in Surf. Science and Catal., Bd. 135), Elsevier, 2001.
  3. M. E. Franke, M. Sierka, J. Sauer, U. Simon
    A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5
    icon pdfin: M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (Eds.), 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
  4. 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 (Eds.), 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
  5. D. Nachtigallová, P. Nachtigall, J. Sauer
    Coordination of Cu+ and Cu2+ ions in ZSM-5 in the vicinity of two framework Al atoms
    icon pdf Phys. Chem. Chem. Phys. 3 (2001) 1552-1559
  6. M. Sierka, J. Sauer
    Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts, Comparison Based on ab Initio Calculations
    icon pdf J. Phys. Chem. B 105 (2001) 1603-1613
  7. M. V. Vener, J. Sauer
    Vibrational spectra of the methanol tetramer in the OH stretch region. Two cyclic isomers and concerted proton tunneling
    icon pdf J. Chem. Phys., 114 (2001) 2623-2628
  8. 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
    icon pdf J. Chem. Phys. 114 (2001) 240-249

 

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2000

 

  1. S. F. Vyboishchikov, J. Sauer
    Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations
    icon pdf J. Phys. Chem. A 104 (2000) 10913-10922
  2. 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
    icon pdf J. Phys. Chem. A 104 (2000) 10932-10938
  3. J. Sauer, M. Sierka
    Combining Quantum Mechanics and Interatomic Potential Functions in Ab Initio Studies of Extended Systems
    icon pdf J. Comput. Chem. 21 (2000) 1470-1493
  4. R. Windiks, J.Sauer
    Electronic Structure and Magnetic Coupling in Sodium Electro Sodalite. All-Electron Density Functional Calculations
    icon pdf J. Chem. Phys. 113 (2000) 5466-5476
  5. 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
    icon pdf J. Non-Cryst. Solids 274 (2000) 264-270
  6. 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
    icon pdf J. Am. Chem. Soc. 122 (2000) 4948-4958
  7. F. Haase, J. Sauer
    Ab initio Molecular Dynamics Simulation of Methanol Interacting with Acidic Zeolites of Different Framework Structure
    icon pdf Microporous Mesoporous Mater. 35 - 36 (2000) 379-385
  8. 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
    icon pdf Phys. Chem. Chem. Phys. 2 (2000) 2195-2204
  9. M. Sierka, J. Sauer
    Finding transition structures in extended systems: A strategy based on a combined quantum mechanics - empirical valence bond approach
    icon pdf J. Chem. Phys. 112 (2000) 6983-6996
  10. 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
    icon pdf J. Phys. Chem. B 104 (2000) 1738-1745

 

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1999

 

  1. M. V. Vener, J. Sauer
    Quantum Anharmonic Frequencies of the O...H...O Fragment of the H5O2+ ion: A Model Three-Dimensional Study
    icon pdf Chem. Phys. Lett. 312 (1999) 591-597
  2. R. Windiks, J. Sauer
    Sodium Doped Sodium Sodalite: Magnetic Coupling between F Centers and Hyperfine Interactions with Framework Atoms
    icon pdf Phys. Chem. Chem. Phys.1 (1999) 4505-4513
  3. 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
    icon pdf Chem. Phys. Lett. 308 (1999) 147-154
  4. 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
    icon pdf Phys. Chem. - Chem. Phys., 1 (1999) 2019-2026
  5. J. Sauer
    Nobelpreis für Chemie 1998
    icon pdf Bunsenmagazin 1 (1999) 3-6
  6. J. Sauer, M. Sierka, F. Haase
    Acidic Catalysis by Zeolites. Ab initio Modeling of Transition Structures
    icon pdf in: K. Morokuma, D.G. Truhler (Eds.), Transition State Modeling for Catalysis.
    ACS Symp. Series 721, American Chemical Society, Washington, 1999, pp 358-367.
  7. G. Ricchiardi, J. Sauer
    Influence of Ti Substitution on the 29Si NMR Spectra of Silicalite. A Computational Study
    icon pdf Z. Phys. Chem., 209 (1999) 21-32

 

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1998

 

  1. F. Haase, J. Sauer
    The Surface of Sulfated Zirconia - Periodic ab Initio Study of Sulfuric Acid Adsorbed on ZrO2 (101) and ZrO2 (001)
    icon pdf J. Am. Chem. Soc., 120 (1998) 13503-13512
  2. 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
    icon pdf J. Chem. Phys., 109 (1998) 10379-10389
  3. J. Sauer
    Zeolites: Applications of Computational Methods
    icon pdfin: P. v. R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), Encyclopaedia of Computational Chemistry, Wiley, Chichester 1998, 3248-3264.
  4. 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-
    icon pdf Chem. Phys. Lett., 294 (1998) 37-44
  5. J. Sauer, A. Bleiber
    H-bridged Gas Phase Clusters of Methanol (Dimers to Hexamers): ab Initio Calculations of Their Structure and Vibrational Spectra
    icon pdfPol. J. Chem., 72 (1998) 1524-1539
  6. 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
    icon pdfJ. Am. Chem. Soc., 120 (1998) 8512-8516
  7. 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
    icon pdf Collect. Czech. Chem. Commun., 63 (1998) 1394-1408
  8. M. Sierka, U. Eichler, J. Datka, J. Sauer
    Heterogenity of Brønsted Acidic Sites in Faujasite Type Zeolites Due to Al Content and Framework Structure
    icon pdf J. Phys. Chem B, 102 (1998) 6397-6404
  9. 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
    icon pdf J. Am. Chem. Soc., 120 (1998) 3510-3511
  10. M. Brändle, J. Sauer
    Acidity Differences Between Inorganic Solids Induced by Their Framework Structure. A combined Quantum Mechanics/Molecular Mechanics ab Initio Study
    icon pdf J. Am. Chem. Soc., 120 (1998) 1556-1570
  11. 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
    icon pdf J. Am. Chem. Soc., 120 (1998) 1545-1551

 

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1997

 

  1. B. Bussemer, K.-P. Schröder, J. Sauer
    Ab initio Predictions of Zeolite Structures and 29Si-NMR Chemical Shifts
    icon pdfSolid State NMR 9 (1997) 155-164
  2. M. Sierka, J. Sauer
    Structure and Reactivity of Silica and Zeolite catalysts by a Combined Quantum Mechanics - Shell Model Potential Approach Based on DFT
    icon pdfFaraday Discuss. 106 (1997) 41-62
  3. U. Eichler, M. Brändle, J. Sauer
    Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach
    icon pdf J. Phys. Chem. B. 101 (1997) 10035-10050
  4. V. Termath, J. Sauer
    Ab initio Molecular Dynamics Simulation of Proton Transfer in H5O2+ and H7O3+ Gas Phase Clusters based on Density Functional Theory
    icon pdfMol. Phys. 91 (1997) 963-975
  5. M. Brändle, J. Sauer
    Combining Ab initio Techniques with Analytical Potential Functions. A Study of Zeolite-Adsorbate Interactions of NH3 on H-Faujasite
    icon pdf J. Mol. Catal. A: Chem. 119 (1997) 19-33
  6. 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
    icon pdf J. Comp. Chem. 18 (1997) 465-477
  7. M. Stein, J. Sauer
    Formic Acid Tetramers: Structure Isomers in the Gas Phase
    icon pdf Chem. Phys. Lett. 267 (1997) 111-115.
  8. F. Haase, J. Sauer, J. Hutter
    Ab initio Molecular Dynamics Simulation of Methanol Adsorbed in Chabasite
    icon pdf Chem. Phys. Lett. 266 (1997) 397-402

 

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1996

 

  1. H. Jobic, A. Tuel, 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
    icon pdf J. Phys. Chem. 100 (1996) 19545-19550
  2. 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
    icon pdf J. Am. Chem. Soc. 118 (1996) 13015-13020
  3. V. Termath, J. Sauer
    Optimized molecular integration schemes for Density Functional Theory Ab initio Molecular Dynamics Simulations
    icon pdf Chem. Phys. Lett. 255 (1996), 187-194
  4. 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
    icon pdf J. Phys. Chem. 100 (1996), 11043-11049
  5. 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
    icon pdf J. Phys. Chem. 100 (1996), 6199-6211
  6. 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
    icon pdf J. Phys. Chem. 100 (1996), 5025-5034
  7. J. Sauer
    Probing Catalysts with Water
    icon pdfScience 271 (1996), 774-775
  8. J. Sauer
    H-bridged Molecular Clusters: Ab Initio Calculations of Their Structure and Vibrational Spectra
    icon pdfin: J. P. Maier, M. Quack (Eds.), Proceedings of the 10th International Symposium on Atomic, Molecular, Cluster, Ion, and Surface Physics (SASP 96), vdf Publ. Zürich, 1996, pp. 40-43

 

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1995

 

  1. A. Heidenreich, J. Sauer
    Ab initio molecular dynamics of the Li4F4 cluster
    icon pdfZ. Phys. D 35 (1995), 279-283
  2. J. Sauer
    Struktur und Reaktivität von Zeolithkatalysatoren - Atomistische Modellierung mit Ab initio-Methoden
    icon pdfin: "45 Jahre Fonds der Chemischen Industrie 1950 - 1995", 1995, S.43-57
  3. J.-R. Hill, J. Sauer
    Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 2. Aluminosilicates
    icon pdf J. Phys. Chem. 99 (1995), 9536-9550
  4. 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
    icon pdf Chem. Phys. Lett. 238 (1995), 243-252
  5. F. Haase, J. Sauer
    Interaction of Methanol with Brønsted Acid Sites of Zeolite Catalysts - An Ab Initio Study
    icon pdf J. Am. Chem. Soc. 117 (1995), 3780-3789

 

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1994

 

  1. J. Sauer
    Ab initio Studies on Molecular Models of Zeolitic Catalysts
    icon pdfin: T. H. Dunning, Jr. (Ed.), Molecular Approaches to Materials Chemistry (Adv. in Molecular Electronic Structure Theory, Band 2), 1994, pp.111-142
  2. J. Sauer
    Oberflächenkomplexe und Gasphasencluster mit Wasserstoffbrückenbindungen - Ab initio-Resultate
    icon pdfin: "Jahrbuch der Akademie der Wissenschaften Göttingen 1993", 1994, pp. 66-80
  3. J. Sauer, P. Ugliengo, E. Garronne, V. R. Saunders
    Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment
    icon pdf Chem. Rev. 94 (1994), 2095-2160
  4. 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
    icon pdf J. Phys. Chem. 98 (1994), 10920-10929
  5. M. Bär, J. Sauer
    Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension
    icon pdf Chem. Phys. Lett. 226 (1994), 405-412
  6. J. Sauer
    Structure and reactivity of zeolite catalysts: Atomistic modelling using ab initio techniques
    icon pdf in: J. Weitkamp, H.G. Karge, H. Pfeifer, W. Hölderich (Eds.),"Zeolites and Related Microporous Materials: State of the Art 1994" (Studies in Surface Science and Catalysis, Bd. 84), Elsevier, (1994), pp. 2039-2057
  7. F. Haase, J. Sauer
    1H-NMR chemical shifts of ammonia, methanol and water molecules interacting with Brønsted sites of zeolite catalysts: Ab initio calculations
    icon pdf J. Phys. Chem. 98 (1994), 3083-3085
  8. H. Koller, G. Engelhardt, A. P. M. Kentgens, J. Sauer
    23Na-NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts
    icon pdf J. Phys. Chem. 98 (1994), 1544-1551
  9. J. Sauer, J.-R. Hill
    The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface
    icon pdf Chem. Phys. Lett. 218 (1994), 333-337
  10. J.-R. Hill, J. Sauer
    Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab initio Calculations. 1. Dense and Microporous Silica
    icon pdf J. Phys. Chem. 98 (1994), 1238-1244

 

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1993

 

  1. 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
    icon pdf J. Am. Chem. Soc. 115 (1993), 7833-7838
  2. 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
    icon pdf J. Phys. Chem. 97 (1993), 6579-6581
  3. J. Sauer
    Starting from first principles
    icon pdf Nature 363 (1993), 493-494
  4. K.-P. Schröder, J. Sauer
    Siting of Al and Bridging Hydroxyl Groups in Zeolite Catalysts. Computer Simulations of Their Structure, Vibrational Spectra and Acidity
    icon pdfin: R. von Ballmoos, J. B. Higgins, M. M. J. Treacy (Eds.), Proceedings of the 9th International Zeolite Conference, Butterworth-Heinemann, Stoneham/USA 1993, 687-694
  5. J. Sauer, C. Kölmel, F. Haase, R. Ahlrichs
    Proton Transfer from Acidic Sites to Water, Methanol and Ammonia. A Comparative Ab initio Study
    icon pdfin: R. von Ballmoos, J. B. Higgins, M. M. J. Treacy (Eds.), Proceedings of the 9th International Zeolite Conference, Butterworth-Heinemann, Stoneham/USA 1993, 679-686

 

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1992

 

  1. J. Sauer
    Quantum Mechanical Studies of Zeolites
    icon pdfin: C. R. A. Catlow (Ed.), "Modelling of Structure and Reactivity in Zeolites", Kap.8, Academic Press, London 1992, 183-216
  2. C. M. Freeman, S. M. Levine, J. M. Newsam, J. Sauer, S. M. Tomlinson, J. Brickmann, R. G. Bell
    Zeolite Computer Graphics
    icon pdfin: C.R.A. Catlow (Ed.), "Modelling of Structure and Reactivity in Zeolites", Kap.6, Academic Press, London 1992, 133-155
  3. 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
    icon pdf J. Phys. Chem. 96 (1992), 1040-1045
  4. J. Sauer
    Ab initio studies on zeolites and related catalysts
    icon pdfin: G. Pacchioni, P.S. Bagus and Parmigiani (Eds.), Cluster Models for Surface and Bulk Phenomena, Plenum Press, New York (1992), 533-550
  5. P. Ugliengo, A. Bleiber, E. Garrone, J. Sauer, A. M. Ferrari
    Relative propensity of methanol and silanol towards hydrogen bond formation
    icon pdf Chem. Phys. Lett. 191 (1992), 537-547
  6. 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)
    icon pdf Chem. Phys. Lett. 188 (1992), 320-325.
  7. 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
    icon pdfZEOLITES 12 (1992), 20-23

 

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1991

 

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

 

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1990

 

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

 

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-1990

 

 

 

  1. R. Ahlrichs, M. Bär, M. Häser, C. Kölmel, J. Sauer
    Nonempirical Direct SCF Calculations on Sodalite and Double Six-Ring Models of SiO2 and AlPO4 Minerals:H24Si24O60, H12Si12O30, H12Al6P6O30
    icon pdf Chem. Phys. Lett. 164 (1989), 199-204
  2. J. Sauer, C. M. Kölmel, J.-R. Hill, R. Ahlrichs
    Brønsted Sites in Zeolitic Catalysts. An ab Initio Study of Local Geometries and of the Barrier for Proton Jumps between Neighbouring Sites
    icon pdfChem. Phys. Lett. 164 (1989), 193-198
  3. J. Sauer
    Acidic Sites in Heterogeneous Catalysis: Structure, Properties and Activity
    icon pdfJ. Mol. Catal. 54 (1989), 312-323
  4. J. Sauer
    Quantum Chemical Studies of Zeolite Acidity
    icon pdfin: J. Klinowski und P. J. Barrie (Eds.), "Recent Advances in Zeolite Science" (Stud. in Surf. Sci. and Catal., Bd. 52), Elsevier, Amsterdam (1989), 73-90
  5. G. Scholz, J. Sauer, D.-H. Menz
    The HF-AlF3 Gas-Phase Complex: An ab Initio Molecular Orbital Study
    icon pdfJ. Mol. Catal. 54 (1989), 312-323
  6. R. Wolff, R. Radeglia, C. Vogel, J. Sauer
    Theoretical Interpretation of 29Si-NMR Chemical Shifts of Aluminosilicates. Part 2. The Si-O-T (T = Si or Al) Bond Angle Dependence
    icon pdfJ. Mol. Struct. (THEOCHEM) 138 (1989), 223-232
  7. J. Sauer
    Molecular Models in ab Initio Studies of Solids and Surfaces: From Ionic Crystals and Semiconductors to Catalysts
    icon pdfChem. Rev. 89 (1989), 199-255
  8. J.-R. Hill, J. Sauer
    Harmonic Force Constants of the H3Si–O–AlH3Anion - A Model of ≡Si–O–Al≡ Bonds in Aluminosilicates
    icon pdfZ. phys. Chem. (Leipzig) 270 (1989), 203-255
  9. H. Mix, J. Sauer, K.-P. Schröder, A. Merkel
    Vibrational Properties of Surface Hydroxyls: Nonempirical Model Calculations Including Anharmonicities
    icon pdf Collect. Czech. Chem. Commun. 53 (1988), 2191-2202
  10. J. Sauer, A. Bleiber
    Internal Silanols in Zeolites - Inferences from Quantum Chemical Calculations
    icon pdfCatalysis Today. 3 (1988), 485-492
  11. J. Sauer, W. Schirmer
    Factors Affecting the Acidity of Brønsted Surface Sites. An Analysis Based on Quantum Chemical Results
    icon pdfStud. Surf. Sci. Catal. 37 (1988), 323-332
  12. J. Sauer
    Molecular Structure of Orthosilicic Acid, Silanol and H3SiOH·AlH3 Complex: Models of Surface Hydroxyls in Silica and Zeolites
    icon pdfJ. Phys. Chem. 91 (1987), 2315-2319
  13. J. Sauer, B. Kathan, R. Ahlrichs
    The H2O-Mg van der Waals Complex - A Theoretical Study
    icon pdfChem. Phys. 113 (1987), 201-209
  14. J. Sauer, P. Hobza, P. Cársky, R. Zahradník
    Applicability of the Supermolecule MP2 Approach to Intermolecular Interactions: He2 and Ne2
    icon pdf Chem. Phys. Lett. 134 (1987), 553-559
  15. P. Hobza, B. Schneider, J. Sauer, P. Cársky, R. Zahradník
    MP4 Interaction Energies and Basis Set Superposition Error for the (H2)2 Dimer
    icon pdfChem. Phys. Lett. 134 (1988), 418-422
  16. H. Haberlandt, J. Sauer, G. Pacchioni
    Transition Metal Atom-Water Complexes: A Quantum Chemical Study Including Electron Correlation
    icon pdfJ. Mol. Struct. (THEOCHEM) 149 (1987), 297-309
  17. R. Wolff, R. Radeglia, J. Sauer
    Charge Differences between Silicon Atoms in Aluminosilicates and Their Relation to 29Si NMR Chemical Shifts. A Quantum-Chemical Study
    icon pdfJ. Mol. Struct. (THEOCHEM) 139 (1986), 113-124
  18. J. Sauer
    Berichte von internationalen Tagungen - Zweite Liblice Konferenz über statistische Mechanik von Flüssigkeiten
    Mitteilungsblatt der Chem. Ges. der DDR 33 (1986), 186-187
  19. J. Sauer, H. Haberlandt, G. Pacchioni
    Bonding of Water Ligands to Copper and Nickel Atoms: Crucial Role of Intermolecular Electron Correlation
    icon pdfJ. Phys. Chem. 90 (1986), 3051-3052
  20. J. Sauer, K.-P. Schröder
    Silanol und Siloxan-Oberflächengruppen und ihre Wechselwirkung mit H2O: Quantenchemische Ab-initio-Resultate
    Wissenschaftliche Beiträge der FSU Jena, "Oberflächenchemie fester Körper" (1985), 184-185
  21. J. Sauer
    Wechselwirkung von Ethen mit Na+-Ionen in der Gasphase und in Zeolithen: Ab-initio-Berechnung des Schwingungsspektrums
    icon pdfZ. Chem. 25 (1985), 254-255
  22. J. Sauer
    Nature and Properties of Acidic Sites in Zeolites Revealed by Quantum Chemical ab Initio Calculations
    icon pdfProceedings of the International Symposium on Zeolite Catalysis, Siofok/Hungary, May 13-16, 1985
    Acta Chimica et Physica Szegediensis 31 (1985), 19-24
  23. J. Sauer, K.-P. Schröder
    Geminal Hydroxyls on Silica Surfaces and Their Role in Water Adsorption
    icon pdf Z. phys. Chem. (Leipzig) 266 (1985), 379-387
  24. J. Sauer, C. Morgeneyer, K.-P. Schröder
    Transferable Analytical Potential Based on Nonempirical Quantum Chemical Calculations (QPEN) for Water-Silica Interactions
    icon pdfJ. phys. Chem. 88 (1984), 6375-6383
  25. J. Sauer, K.-P. Schröder
    Transferability Test of EPEN/2-Type Potential Functions Based on Quantum-Chemical Interaction Energies (QPEN)
    icon pdfChem. Phys. Lett. 107 (1984), 530-534
  26. J. Sauer, H. Haberlandt, W. Schirmer
    Local Structure and Bonding in Zeolites by Means of Quantum Chemical ab Initio Calculations: Metal Cations, Metal Atoms and Framework Modification
    icon pdfIn: P. A. Jacobs u. Mitarb. (Eds.), "Proceedings of the Conference on Structure and Reactivity of Modified Zeolites, Prague, July 9-13, 1984" (Stud. in Surf. Sci. and Catal., Bd. 18) Elsevier, Amsterdam (1984), 313-320
  27. J. Sauer, R. Zahradník
    Quantum Chemical Studies on Zeolites and Silica
    icon pdfInt. J. Quant. Chem. 26 (1984), 793-822
  28. J. Sauer, P. Hobza
    The Minimal Basis Set MINI-1 - Powerful Tool for Calculating Intermolecular Interactions. II. Ionic Complexes
    icon pdfTheoret. Chim. Acta (Berl.) 65 (1984) 291 - 302
  29. P. Hobza, J. Sauer
    The Minimal Basis Set MINI-1 - Powerful Tool for Calculating Intermolecular Interactions. I. Neutral Complexes
    icon pdfTheoret. Chim. Acta (Berl.) 65 (1984) 279 - 290
  30. W. J. Mortier, J. Sauer, J. A. Lercher, H. Noller
    Bridging and Terminal Hydroxyls. A Structural Chemical and Quantum Chemical Discussion
    icon pdfJ. Phys. Chem. 88 (1984) 905 - 912
  31. J. Sauer, C. Morgeneyer, P. Hobza und R. Zahradník
    Neempiriceskie rascety vzaimodejstvija H2O s poverchnostnymi klasterami SiO2 (Nichtempirische Berechnungen zur Wechselwirkung von H2O mit Oberflächenclustern von SiO2)
    Z. Fiz. Chim. 57 (1983) No. 5, 1176 - 1177
  32. J. Sauer, C. Morgeneyer
    Fitting EPEN-Type Point Charge Models to ab Initio Molecular Electrostatic Potentials
    icon pdfStudia biophysica 93 (1983) 253 - 258
  33. J. Sauer
    Molecular Structure of Orthosilicic Acid and Importance of (p-d)πBonding. An ab Initio Molecular Orbital Study
    icon pdfChem. Phys. Lett. 97 (1983) 275 - 278
  34. J. Sauer, R. Zahradník, W. Schirmer
    Nonempirical Quantum Chemical Calculations in Zeolite Chemistry
    icon pdfPreprints of the Workshop "Adsorption of Hydrocarbons in Microporous Solids - II, GDR/Eberswalde, 22-26 Nov. 1982", Academy of Sciences, GDR, Bd. 2, S. 44 - 52
  35. J. Sauer
    Quantenchemische Berechnungen adsorptiver Wechselwirkungen mit SiO2- und Zeolith-Oberflächen
    Mitteilungsblatt Chem. Ges. DDR, 29 (1982) 246 - 252
  36. R. Zahradník, P. Hobza, J. Sauer
    Selected Topics in Biological Catalysis
    Proceedings of the Symposium on Steric Effect in Biomolecules, Eger, Hungary, 1981; Akadémiai Kiadó, Budapest 1982, S. 327 - 346
  37. J. Sauer, G. Engelhardt
    Relative Stability of ≡Al–O–Al≡ Linkages in Zeolites. A Nonempirical Molecular Orbital Study
    icon pdfZ. Naturforsch. 37a (1982) 277-279
  38. J. Sauer, D. Deininger
    Interaction of Ethene, 2-Methylpropene, and Benzene with the Na+ Ion. 2. Quantum Chemical Study of Sorption Complexes in Faujasites
    ZEOLITES 2 (1982), 114-120
  39. J. Sauer, D. Deininger
    Interaction of Ethene, 2-Methylpropene, and Benzene with the Na+ Ion. 1. Quantum Chemical Study of Gas-Phase Complexes
    icon pdfJ. Phys. Chem. 86 (1982), 1327-1332
  40. J. Sauer, P. Carsky, R. Zahradník
    INDO/S Calculations on Simple Silicon Compounds and Some Silicon Organic Molecules
    Collect. Czech. Chem. Commun. 47 (1982), 1149-1168
  41. R. Zahradník, P. Hobza, J. Sauer
    Vyzname rysy biokatalitickych procesu
    Chemické listy (CSSR) 76 (1982), 1149-1168
  42. A. Mehlhorn, J. Sauer, J. Fabian, R. Mayer
    The Electronic Structure and Physical Properties of Thionitroso Compounds - A Quantum Chemical Study
    icon pdfPhosphorus and Sulfur 11 (1981), 325-334
  43. J. Sauer
    Basizität von Disiloxan: Nichtempirische Berechnung der Protonierungsenergie
    icon pdfZ. Chem. 22 (1982), 60-61
  44. P. Hobza, J. Sauer, C. Morgeneyer, J. Hurych, R. Zahradník
    Bonding Ability of Surface Sites on Silica and Their Effect on Hydrogen Bonds. A Quantum-Chemical and Statistical Thermodynamic Treatment
    icon pdfJ. Phys. Chem. 85 (1981), 4061-4067
  45. T. Bernstein, H. Ernst, D. Freude, I. Jünger, J. Sauer, B. Staudte
    NMR-Untersuchungen an Kieselgel-Hydroxylgruppen
    Z. phys. Chem. (Leipzig) 262 (1988), 1123-1134
  46. P. Hobza, J. Sauer, R. Zahradník
    Strukturní jednotky a modelové interakce v zeolitech a kremeni: ab initio kvantovechemické studie
    ROPA a UHLI (CSSR) 23 (1981), 405-408
  47. J. Sauer, P. Hobza, R. Zahradník
    Quantum Chemical Investigation of Interaction Sites in Zeolites and Silica
    icon pdfJ. Phys. Chem. 84 (1980), 3318-3326
  48. P. Scharfenberg, J. Sauer
    Biological Response as a Function of Conformation, Chirality, and Electronic Characteristics - A Catecholamine Study
    icon pdfInt. J. Quant. Chem. 18 (1980), 1309-1337
  49. J. Sauer, K. Fiedler, W. Schirmer, R. Zahradník
    What Can Be Expected from Quantum Chemistry in the Investigation of Adsorption in Zeolites
    Proceedings of The Fifth International Conference on Zeolites; Naples, Italy, 2-6 June 1980 (Ed.: L. C. V. Rees), Heyden, London 1980, 501-509
  50. K. Fiedler, U. Lohse, J. Sauer, H. Stach, H. Thamm, W. Schirmer
    Thermodynamic Study on the Influence of the Electrostatic Field upon the Adsorption of n-Paraffins in Zeolites of Faujasite-Type
    Proceedings of The Fifth International Conference on Zeolites; Naples, Italy, 2-6 June 1980 (Ed.: L. C. V. Rees), Heyden, London 1980, 490-500
  51. J. Sauer
    Möglichkeiten zur quantenchemischen Behandlung der Wechselwirkung von Molekülen mit Oberflächen nichtmetallischer Festkörper
    Tagungsband "Zwischenmolekulare Wechselwirkungen, Kühlungsborn 1980", Physikalische Gesellschaft der DDR, Berlin 1980, 209-216
  52. D. Deininger, K. Fiedler, J. Sauer
    Quantenchemische und statistischthermodynamische Untersuchungen zur Adsorption in Zeolithen
    icon pdf Tagungsband "Zwischenmolekulare Wechselwirkungen, Kühlungsborn 1980", Physikalische Gesellschaft der DDR, Berlin 1980, 143-153
  53. W. Storek, J. Sauer, R. Stößer
    13C-NMR chemische Verschiebung phenylsubstituierter polycyclischer Kohlenwasserstoffe
    icon pdfZ. Naturforsch. 34a (1979) 1334-1343
  54. J. Sauer
    Opening of 3-Membered Rings to 4π-Electron Systems - State Correlation Diagrams Including Excited States
    icon pdfTetrahedron 35 (1979), 2019-2112
  55. J. Sauer, B. Zurawski
    Molecular and Electronic Structure of Disiloxane. An ab Initio MO Study
    icon pdfChem. Phys. Lett. 65 (1979), 587-591
  56. J. Sauer, I. Grohmann, R. Stößer, W. Wegener
    Elektronenstruktur konjugierter Sulfone. SCF-π-Elektronenberechnungen mit expliziter Berücksichtigung der d-Orbitale
    icon pdfJ. prakt. Chem. 321 (1979), 177-185
  57. J. Sauer, C. Jung
    Quantumchemical Perturbation Expansion for the Estimation of the Reaction Path in Radical-radical Reactions
    Z. phys. Chem. (Leipzig) 259 (1978), 929-936
  58. A. Mehlhorn, J. Sauer
    CNDO/2-Berechnungen zum Einfluß von Wassermolekülen auf die 13C-NMR-chemischen Verschiebungen einfacher Merocyanine
    Z. Chem. 18 (1978), 339-340
  59. J. Sauer, C. Jung, U. Klügel
    Konfiguration wechselwirkender closed- und open-shell π-Systeme durch Störungsberechnung
    Abhandlg. d. AdW d. DDR, Nr. 2 N (1978), 199-204
  60. J. Sauer, C. Jung, H. H. Jaffé, J. Singerman
    Orbital Energies in Open Shell Systems
    icon pdfJ. Chem. Phys. 69 (1978), 495-496
  61. R. Stößer, J. Sauer, U. Ewert, J. Friedrich, R. Lück
    EPR- und UV-spektroskopische Untersuchungen zur Elektronenstruktur von Cu(II)- und VO(II)-Phenacylpyridin-Komplexen
    Z. phys. Chem. (Leipzig) 259 (1978), 281-288
  62. J. Sauer,
    Effective Semi-Empirical Excited State Calculations Using Morokuma's EHP Method
    icon pdfChem. Phys. Lett. 55 (1978), 119-124
  63. M.-B. Neumann, H.-G. Henning, D. Gloyna, J. Sauer
    Sydnonäthylene III. Chemische Reaktionen elektronisch angeregter 4-Styrylsydnone
    icon pdfJ. prakt. Chem. 320 (1978) 81-90
  64. H.-G. Henning, B.-M. Neumann, D. Gloyna, J. Sauer
    Sydnonäthylene II. Elektronische Wechselwirkungen in 4-Styrylsydnonen
    icon pdfJ. prakt. Chem. 320 (1978) 71-80
  65. J. Sauer, U. Klügel
    Isomers of Weak π-π-Complexes Predicted by CT Energy Calculations. TCNE Complexes with Stilbene and Analogs
    icon pdfAdv. in Molec. Relaxation Processes 12 (1978) 1-11
  66. J. Sauer, J. Bendig, M. Siegmund
    Charge-Transfer-Anregungsenergien von TCNEund TCNQ-Komplexen und Ionisierungspotentiale substituierter Anthracene
    Z. Chem 17 (1977) 308-309
  67. C. Jung, J. Sauer
    Interactions of Open-Shell Systems, RHF Molecular Potential Equations
    icon pdfChem. Phys. Lett. 46 (1977) 438-441
  68. J. Sauer, E. Bauschke, G. Tomaschewski
    MO-Berechnungen an substituierten Sydnonen. III Quantenchemische Charakterisierung UV-spektroskopisch beobachteter angeregter Zustände von Sydnonazomethinen
    icon pdfJ. prakt. Chem. 319 (1977) 83-92
  69. J. Sauer, U. Ladhoff, H.-G. Henning
    Überlappungspopulation als Reaktivitätsmaß: Photozyklisierung von azaanalogen Stilbenen
    icon pdfZ. Chem. 16 (1976) 370-371
  70. J. Bendig, B. Dobslaw, U. Klügel, D. Kreysig, J. Sauer
    Charge-transfer-Anregungsenergien von TCNE-Molekülkomplexen arylsubstituierter Ethylene
    icon pdfZ. Chem. 17 (1977) 30
  71. J. Bendig, B. Dobslaw, D. Kreysig, J. Sauer
    Charge-transfer-Anregungsenergien von Tetracyanoäthylen Molekülkomplexen phenylsubstituierter Äthylene und substituierter trans-Stilbene
    icon pdfJ. prakt. Chem. 318 (1976) 618-626
  72. J. Sauer, H. Mustroph
    Modifiziertes PPP-Verfahren zur Berechnung schwacher Molekülkomplexe. Einfluß der Struktur auf die UV-Spektren von TCNE-Komplexen phenylsubstituierter Äthylene
    icon pdfAdv. in Molec. Relaxation Processes 8 (1976) 177-193
  73. J. Sauer, C. Jung
    Anwendungsbereich der SCF-Störungsmethode nach McWeeny zur Berechnung zwischenmolekularer Wechselwirkungsenergien
    icon pdfZ. Chem. 16 (1976) 203-204
  74. J. Sauer, C. Jung
    Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme
    icon pdfTheoret. Chim. Acta (Berl.) 40 (1975) 129-141
  75. R. Stößer, R. Lück, J. Sauer, C. Jung, H. Hennig
    UHF- und RFH-CISpindichteberechnungen in PPP-Näherung an größeren π-Elektronensystemen
    icon pdfZ. phys. Chem. (Leipzig) 256 (1975) 574-580
  76. J. Sauer, C. Jung
    MO-Berechnungen an substituierten Sydnonen. II. Mitteilung: CNDO-Del Bene-Jaffé-Berechnung elektronischer Eigenschaften des 3-Methylsydnons
    icon pdfZ. phys. Chem. (Leipzig) 255 (1974) 412-418
  77. E. Gey, C. Jung, J. Sauer
    Restricted Hartree-Fock-Berechnungen von open-shell-Systemen mittels halbempirischer MO-LCAO-SCF-Verfahren
    Collect. Czech. Chem. Commun. 39 (1974) 1235-1245
  78. C. Jung, J. Sauer, K.-H. Heckner
    Quantenchemische Berechnung thermodynamischer Kriterien für Elektronentransfer-reaktionen zwischen π-Elektronensystemen mit Beteiligung angeregter Zustände
    icon pdfJ. prakt. Chem. 316 (1974) 75-86
  79. R. Stößer, P. Janietz, J. Sauer, C. Jung
    Untersuchungen der spektroskopischen und elektrochemischen Eigenschaften 9, 10-arylsubstituerter Anthracene. III Elektronenspektren der open-shell-Systeme
    icon pdfCollect. Czech. Chem. Commun. 39 (1974) 812 - 820
  80. J. Sauer, C. Jung
    MO-Berechnungen an substituierten Sydnonen. I. Mitteilung: π-Elektronenberechnungen an substituierten Sydnonen
    icon pdfZ. Chem. 13 (1973) 434-435
  81. R. Stößer, P. Janietz, C. Jung, J. Sauer, J. Preidel
    Untersuchungen der spektroskopischen und elektrochemischen Eigenschaften 9, 10-arylsubstituierter Anthracene. II Diskussion des elektrochemischen und sterischen Verhaltens
    icon pdfJ. prakt. Chem. 315 (1973) 629-639
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