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

Publications

ORCID orcid_16x16.png : 0000-0001-6798-6212
Researcher ID: B-7020-2016
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2024
2023
2022
2021
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2018
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checkbox_bold2 Articles with structure and energy data archived in the /archive/publications/ folder under the corresponding publication number (accessible for group members only).


 

Accepted Publications

 


2024
    1. J. Sauer
      The Future of Computational Catalysis
      J. Catal. (2024) 115482
    2. C. Sheldon, J. Paier, D. Usvyat, J. Sauer
      Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111)
      icon pdf J. Chem. Theory Comput. (2024) 2219-2227

2023
      1. J. Sauer
        Ab initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials
        icon pdf Proceedings of the 100th Anniversary of International Solvay Conferences on Chemistry (2023) 175-180
      2. K. Sillar, A. Kundu, J. Sauer
        Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface
        icon pdf J. Phys. Chem. C 127 (2023) 13317-13326
      3. H. Windeck, F. Berger, J. Sauer
        Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted Acid Sites in Zeolite H‒MFI
        icon pdf Angew. Chem. Int. Ed. (2023) e202303204
      4. N. Hanikel, D. Kurandina, S. Chheda , Z. Zheng, Z. Rong, S. Neumann, J. Sauer, J. Siepmann, L. Gagliardi, O. Yaghi
        MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting
        icon pdf ACS Cent. Sci. 9 (2023) 551–557
      5. F. Berger, M. Rybicki, J. Sauer
        Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites
        icon pdf ACS Catal. 13 (2023) 2011–2024

 

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2022
      1. M. Rybicki, K. Sillar, J. Sauer
        Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI)
        icon pdf J. Phys. Chem. Lett. 13 (2022) 11595–11600
      2. M.J. Prieto, T. Mullan, W. Wan, L.C. Tǎnase, L. Caldas, S, Shaikhutdinov, J. Sauer, D. Usvyat, T. Schmidt, B. R. Cuenya
        Plasma Functionalization of Silica Bilayer Polymorphs
        icon pdf ACS Appl. Mater. Interfaces 14 (2022) 48609-48618 
      3. S. Debnath, M. Jorewitz, K. R. Asmis, F. Müller, J. B. Stückrath, F. A. Bischoff, J. Sauer
        Infrared photodissociation spectroscopy of (Al2O3)2-5FeO+: influence of Fe-substitution on small alumina clusters
        icon pdf Phys. Chem. Chem. Phys. 24 (2022) 20913-20920
      4. M. Rybicki, J. Sauer
        Rigid Body Approximation for the Anharmonic Description of Molecule Surface Vibrations
        icon pdf J. Chem. Theory. and Comput. 18 (2022) 5618-5635
      5. Y.-K. Li, F. Müller, W. Schöllkopf, K.R. Asmis, J. Sauer
        Gas Phase Mechanism of O⋅-/Ni2+-mediated Methane Conversion to Formaldehyde
        icon pdf Angew. Chem. Int. Ed., 61 (2022) e202202297

 

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2021
      1. N. Hanikel, X. Pei, S. Chheda, H. Lyu, W. Jeong, J. Sauer, L. Gagliardi, O. M. Yaghi
        Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
        icon pdf Science, 374 (2021) 454-459
      2. F. Müller, J. Sauer, X. Song, K. Asmis
        The Chemical Nature of Ti4O10: Vibrational Predissociation Spectroscopy combined with Global Structure Optimization
        icon pdf J. Phys. Chem. A, 125 (2021) 9571-9577
      3. C. Sheldon, J. Paier, J. Sauer
        Adsorption of CH4 on the Pt(111) Surface: Random Phase Approximation Compared to Density Functional Theory
        icon pdf J. Chem. Phys., 155 (2021) 174702
      4. D. Galimberti, J. Sauer
        Chemically Accurate Vibrational Free Energies of Adsorption from DFT Molecular Dynamics: Alkanes in Zeolites
        checkbox_bold2icon pdf J. Chem. Theory and Comput., 17 (2021) 5849-5862
      5. M. Prieto, M. Mullan, M. Schlutow, D. Gottlob, L. Tanase, D. Menzel, J. Sauer, D. Usvyat, T. Schmidt, H.-J. Freund
        Insights into reaction kinetics in confined space: real time observation of water formation under a silica cover
        icon pdf J. Am. Chem. Soc., 143 (2021) 8780-8790
      6. F. Berger, J. Sauer
        Dimerization of linear butenes and pentenes in an acidic zeolite (H-MFI)
        checkbox_bold2icon pdf Angew. Chem., 133 (2021) 3571-3575, Angew. Chem. Int. Ed.,60 (2021) 3529–3533
      7. F. Berger, M. Rybicki, J. Sauer
        Adsorption and Cracking of Propane by Zeolites of Different Pore Size
        checkbox_bold2icon pdf J. Catal., 395 (2021) 117-128

 

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2020

 

      1. R.A. Hackler, R. Pandharkar, M.S. Ferrandon, I.S. Kim, N.A. Vermeulen, O.K. Farha, C.J. Cramer, J. Sauer, L. Gagliardi, A.B.F. Martinson, M. Delferro
        Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition,
        icon pdf J. Am. Chem. Soc., 142 (2020) 20380–20389
      2. F. Müller, J.B. Stückrath, F.A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, K.R. Asmis
        Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry
        checkbox_bold2icon pdf J. Am. Chem. Soc., 142 (2020) 18050−18059
      3. M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, L. Gagliardi
        Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks
        icon pdf ACS Catal., 10 (2020) 10051−10059
      4. Q. Ren, M. Rybicki, J. Sauer
        Interaction of C3–C5 Alkenes with Zeolitic Brønsted Sites: π-Complexes, Alkoxides, and Carbenium Ions in H-FER
        icon pdf J. Phys. Chem. C, 124 (2020) 10067-10078
      5. M. Reimann, F. Bischoff, J. Sauer
        The Thermochemistry of FeOmHnz species: Assessment of Some DFT Functionals
        checkbox_bold2icon pdf J. Chem. Theory and Comput., 16 (2020) 2430-2435
      6. F. R. Rehak, G. Piccini, M. Alessio, J. Sauer
        Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites
        icon pdf Phys. Chem. Chem. Phys., 22 (2020) 7577-7585
      7. B. von Boehn, C. Penschke, X. Li, J. Paier, J. Sauer,J.-O. Krisponeit, J. I. Flege, J. Falta, H. Marchetto, T. Franz, G. Lilienkamp, and R. Imbihl
        Reaction dynamics of metal/oxide catalysts: methanol oxidation at vanadium oxide films on Rh(111) from UHV to 10-2 mbar
        checkbox_bold2icon pdf J. Catal., 385 (2020) 255−264
      8. Y. Liu, Z. Wu, M. Naschitzki, S. Gewinner, W. Schöllkopf, X. Li, J. Paier, J. Sauer, H. Kuhlenbeck, H.-J. Freund
        Elucidating Surface Structure with Action Spectroscopy
        checkbox_bold2icon pdf J. Am. Chem. Soc., 142 (2020) 2665−2671
      9. A. Kundu, K. Sillar, J. Sauer
        Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal-organic frameworks
        checkbox_bold2icon pdf Chem. Sci., 11 (2020) 643-655

 

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2019

 

      1. J. Sauer
        Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy
        icon pdfAcc. Chem. Res., 52 (2019) 3502-3510
      2. C. A. Gaggioli, J. Sauer, L. Gagliardi
        Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxide
        icon pdfJ. Am. Chem. Soc., 141 (2019) 14603-14611
      3. 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
      4. 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
        checkbox_bold2icon pdfJ. Phys. Chem. C, 123 (2019) 8324–8335
      5. 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
      6. 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
      7. M. Rybicki, J. Sauer
        Acid Strength of Zeolitic Brønsted Sites - Dependence on Dielectric Properties
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon pdfAngew. Chem. 130 (2018) 1423-1428
        Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111)
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon pdf Angew. Chem. 129 (2017) 16618–16623
        O2 Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation
        checkbox_bold2icon 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)
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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 Simulations on a Lattice of Sites
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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.
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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?
        checkbox_bold2icon 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
        checkbox_bold2icon pdfPhys. Rev. Lett 111 (2013) 206101
      4. G. Piccini, J. Sauer
        Quantum chemical free energies: structure optimization and vibrational frequencies in normal modes
        checkbox_bold2icon 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)
        checkbox_bold2icon 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
        checkbox_bold2icon 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)
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon pdfFaraday Discuss. 162 (2013) 233-245
        General Discussion for this article:
        checkbox_bold2icon 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)
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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)
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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
        checkbox_bold2icon 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)
        checkbox_bold2icon 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)
        checkbox_bold2icon pdf J. Phys. Chem. C 115 (2011) 6764-6774
        checkbox_bold2icon-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
        checkbox_bold2icon 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)
        checkbox_bold2icon 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)
        checkbox_bold2icon 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)+
        checkbox_bold2icon 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 icon pdf Book Chapter (Springer Link)
      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
        icon pdfZEOLITES 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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