Publications

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Articles with structure and energy data archived in the /archive/publications/ folder under the corresponding publication number (accessible for group members only).

2025

H.L. Nguyen, A. Darù, S. Chheda, A.H. Alawadhi, S.E. Neumann, L. Wang, X. Bai, M.O. Alawad, C. Borgs, J.T. Chayes, J. Sauer, L. Gagliardi, O. M. Yaghi
Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure
ACS Cent. Sci. (2025) DOI: 10.1021/acscentsci.4c01878
C. Schroeder, J.S. Gómez, A.P.M. Kentgens, L.B. McCusker, C. Baerlocher, C. Dejoie, C. M. Lew, C.-Y. Chen, S.I. Zones, H. Windeck, J. Sauer, M.R. Hansen, H. Koller
Preferred Al Locations in the Framework Structure of the Zeolite SSZ-82
Cryst. Growth Des. (2025) DOI: 10.1021/acs.cgd.4c01539
D. Kumar, J. Sauer, A. Airi, S. Bordiga, D.R. Galimberti
Assignment of IR Spectra of Ethanol at Brønsted Sites of H-ZSM-5 to Monomer Adsorption Using a Fermi Resonance Model
Phys.Chem.Chem.Phys. 27 (2025) 560-563

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2024

Z. Zhou, T. Ma, H. Zhang, S. Chheda, H. Li, K. Wang, S. Ehrling, R. Giovine, C. Li, A.H. Alawadhi, M.M. Abduljawad, M.O. Alawad, L. Gagliardi, J. Sauer, O.M. Yaghi
Carbon dioxide capture from open air using covalent organic frameworks
Nature 635 (2024) 96-101
H. Windeck, F. Berger, J. Sauer
Chemically Accurate Predictions for Water Adsorption on Brønsted Sites of Zeolite H-MFI
Phys. Chem. Chem. Phys. 26 (2024) 23588-23599
J. Sauer
The Future of Computational Catalysis
J. Catal. 433 (2024) 115482
C. Sheldon, J. Paier, D. Usvyat, J. Sauer
Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111)
J. Chem. Theory Comput. 20 (2024) 2219-2227

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2023

J. Sauer
Ab initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials
Proceedings of the 100th Anniversary of International Solvay Conferences on Chemistry (2023) 175-180
K. Sillar, A. Kundu, J. Sauer
Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface
J. Phys. Chem. C 127 (2023) 13317-13326
H. Windeck, F. Berger, J. Sauer
Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted Acid Sites in Zeolite H‒MFI
Angew. Chem. Int. Ed. (2023) e202303204
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
ACS Cent. Sci. 9 (2023) 551–557
F. Berger, M. Rybicki, J. Sauer
Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites
ACS Catal. 13 (2023) 2011–2024

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2022

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)
J. Phys. Chem. Lett. 13 (2022) 11595–11600
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
ACS Appl. Mater. Interfaces 14 (2022) 48609-48618
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
Phys. Chem. Chem. Phys. 24 (2022) 20913-20920
M. Rybicki, J. Sauer
Rigid Body Approximation for the Anharmonic Description of Molecule Surface Vibrations
J. Chem. Theory. and Comput. 18 (2022) 5618-5635
Y.-K. Li, F. Müller, W. Schöllkopf, K.R. Asmis, J. Sauer
Gas Phase Mechanism of O^⋅-/Ni²⁺-mediated Methane Conversion to Formaldehyde
Angew. Chem. Int. Ed., 61 (2022) e202202297

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2021

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
Science, 374 (2021) 454-459
F. Müller, J. Sauer, X. Song, K. Asmis
The Chemical Nature of Ti₄O₁₀⁻: Vibrational Predissociation Spectroscopy combined with Global Structure Optimization
J. Phys. Chem. A, 125 (2021) 9571-9577
C. Sheldon, J. Paier, J. Sauer
Adsorption of CH₄ on the Pt(111) Surface: Random Phase Approximation Compared to Density Functional Theory
J. Chem. Phys., 155 (2021) 174702
D. Galimberti, J. Sauer
Chemically Accurate Vibrational Free Energies of Adsorption from DFT Molecular Dynamics: Alkanes in Zeolites
J. Chem. Theory and Comput., 17 (2021) 5849-5862
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
J. Am. Chem. Soc., 143 (2021) 8780-8790
F. Berger, J. Sauer
Dimerization of linear butenes and pentenes in an acidic zeolite (H-MFI)
Angew. Chem., 133 (2021) 3571-3575, Angew. Chem. Int. Ed.,60 (2021) 3529–3533
F. Berger, M. Rybicki, J. Sauer
Adsorption and Cracking of Propane by Zeolites of Different Pore Size
J. Catal., 395 (2021) 117-128

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2020

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,
J. Am. Chem. Soc., 142 (2020) 20380–20389
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
J. Am. Chem. Soc., 142 (2020) 18050−18059
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
ACS Catal., 10 (2020) 10051−10059
Q. Ren, M. Rybicki, J. Sauer
Interaction of C₃–C₅ Alkenes with Zeolitic Brønsted Sites: π-Complexes, Alkoxides, and Carbenium Ions in H-FER
J. Phys. Chem. C, 124 (2020) 10067-10078
M. Reimann, F. Bischoff, J. Sauer
The Thermochemistry of FeO_mH_n^z species: Assessment of Some DFT Functionals
J. Chem. Theory and Comput., 16 (2020) 2430-2435
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
Phys. Chem. Chem. Phys., 22 (2020) 7577-7585
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
J. Catal., 385 (2020) 255−264
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
J. Am. Chem. Soc., 142 (2020) 2665−2671
A. Kundu, K. Sillar, J. Sauer
Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal-organic frameworks
Chem. Sci., 11 (2020) 643-655

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2019

J. Sauer
Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy
Acc. Chem. Res., 52 (2019) 3502-3510
C. A. Gaggioli, J. Sauer, L. Gagliardi
Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxide
J. Am. Chem. Soc., 141 (2019) 14603-14611
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
J. Phys. Chem. C, 123 (2019) 7110–7117
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
J. Phys. Chem. C, 123 (2019) 8324–8335
M. Alessio, D. Usvyat, J. Sauer
Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) surface
J. Chem. Theory Comput. 15 (2019) 1329 - 1344
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
Angew. Chem. 131 (2019) 912 - 917
Structure and Reactivity of Al–O(H)–Al Moieties in Siloxide Frameworks – Solution and Gas phase Model Studies
Angew. Chem. Int. Ed. 58 (2019) 902 - 906
M. Rybicki, J. Sauer
Acid Strength of Zeolitic Brønsted Sites - Dependence on Dielectric Properties
Catal. Today 323 (2019) 86 - 93

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2018

M. Rybicki, J. Sauer
Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI
J. Am. Chem. Soc. 140 (2018) 18151 - 18161
G. Feng, M. V. Ganduglia-Pirovano, C.-F. Huo, J. Sauer
Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3
J. Phys. Chem. C 122 (2018) 18445 - 18455
G. Piccini, M. Alessio, J. Sauer
Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI
Phys. Chem. Chem. Phys. 20 (2018) 19964 - 19970
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
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
J. Am. Chem. Soc. 140 (2018) 6164–6168
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
Phys. Chem. Chem. Phys. 20 (2018) 15764-15774
C. Penschke, J. Paier, J. Sauer
Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO₂(111): Structure and Stability Studied by Density Functional Theory
J. Phys. Chem. C 122 (2018) 9101-9110
M. Alessio, F. Bischoff, J. Sauer
Chemically Accurate Adsorption Energies for Methane and Ethane Monolayers on the MgO(001) Surface
Phys. Chem. Chem. Phys. 20 (2018) 9760-9769
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
Angew. Chem. 130 (2018) 1423-1428
Cooperative formation of long-range ordering in water ad-layers on Fe₃O₄(111)
Angew. Chem. Int. Ed. 57 (2018) 1409-1413
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
J. Phys. Chem. B 122 (2018) 527-533

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2017

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
Angew. Chem. 129 (2017) 16618–16623
O₂ Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation
Angew. Chem. Int. Ed. 56 (2017) 16399–16404
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)
J. Am. Chem. Soc. 139 (2017) 17608–17616
T. Kropp, J. Paier, J. Sauer
Interactions of Water with the (111) and (100) Surfaces of Ceria
J. Phys. Chem. C 121 (2017) 21571–21578
B. Solis, J. Sauer, Y. Cui, S. Shaikhutdinov, H.-J. Freund
Oxygen Scrambling of CO₂ Adsorbed on CaO(001)
J. Phys. Chem. C 121 (2017) 18625–18634
T. Kropp, J. Paier, J. Sauer
Oxidative Dehydrogenation of Methanol at Ceria-supported Vanadia Oligomers
J. Catal. 352 (2017) 382–387
K. Sillar, A. Kundu, J. Sauer
Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO₂ in Metal-Organic Frameworks
J. Phys. Chem. C 121 (2017) 12789–12799
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
J. Phys. Chem. Lett. 8 (2017) 2713–2718
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^-
ChemPhysChem 18 (2017) 868–872
A. Boese, J. Sauer
QM:QM for Molecular Crystals: The Crystal Structures of Small Alkanes
Cryst. Growth Des. 17 (2017) 1636–1646
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
J. Phys. Chem. Lett. 8 (2017) 1272–1277
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
Phys. Chem. Chem. Phys. 19 (2017) 4231-4242

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2016

M. Ončák, R. Włodarczyk, J. Sauer
Hydration Structures of MgO, CaO, and SrO (001) Surfaces
J. Phys. Chem. C 120 (2016) 24762-24769
A. Kundu, G. Piccini, K. Sillar, J. Sauer
Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks
J. Am. Chem. Soc. 138 (2016) 14047-14056
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
Angew. Chem. Int. Ed. 55 (2016) 12325-12329
Angew. Chem. 128 (2016) 12513-12517
R. Ovcharenko, E.N. Voloshina, J. Sauer
Water adsorption and O-defect formation on Fe₂O₃(0001) surfaces
Phys. Chem. Chem. Phys. 18 (2016) 25560-25568
D. Boese, J. Sauer
Accurate Adsorption Energies for Small Molecules on Oxide Surfaces: CH4/MgO(001) and C2H6/MgO(001)
J. Comp. Chem. 37 (2016) 2374-2385
J. Sauer
Brønsted activity of two-dimensional zeolites compared to bulk materials
Faraday Discuss. 188 (2016) 227-234
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
J. Chem. Phys. 144 (2016) 244305
M.-C. Silaghi, C. Chizallet, J. Sauer, P. Raybaud
Dealumination mechanisms of zeolites and extra-framework aluminum confinement
J. Catal. 339 (2016) 242-255
G. Piccini, M. Alessio, J. Sauer
Ab initio calculation of rate constants for molecule - surface reactions with chemical accuracy
Angew. Chem. Int. Ed.54 (2016) 5235-5237
Angew. Chem. 128 (2016) 5321-5323
P. Schlexer, G. Pacchioni, R. Włodarczyk, J. Sauer
CO Adsorption on a Silica Bilayer Supported on Ru(0001)
Surf. Sci. 648 (2016) 2-9
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
J. Catal. 336 (2016) 116-125
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
Phys. Chem. Chem. Phys. 18 (2016) 3755-3764

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2015

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
Angew. Chem. Int. Ed. 54 (2015) 13942-13946
M. Rybicki, J. Sauer
Acidity of two-dimensional zeolites
Phys. Chem. Chem. Phys. 17 (2015) 27873-27882
F. D. Fischer, J. Sauer, X. Yu, J. A. Boscoboinik, S. Shaikhutdinov, H.-J. Freund
Ultrathin Ti-Silicate Film on a Ru(0001) Surface
J. Phys. Chem. C 119 (2015) 15443-15448
C. Tuma, J. Sauer
Quantum chemical ab initio prediction of proton exchange barriers between CH₄ and different H-zeolites
J. Chem. Phys. 143 (2015) 102810
M. Ončák, R. Włodarczyk, J. Sauer
Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation
J. Phys. Chem. Lett. 6 (2015) 2310–2314
F. E. Feiten, J. Seifert, J. Paier, H. Kuhlenbeck, H. Winter, J. Sauer, H.-J. Freund
Surface Structure of V₂O₃ Revisited
Phys. Rev. Lett. 114 (2015) 216101
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
J. Phys. Chem. C 119 (2015) 6128–6137
J. Sauer, H.-J. Freund
Models in Catalysis
Catal. Lett. 145 (2015) 109-125
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
ACS Catal. 5 (2015) 11–15

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2014

J. Sauer, M. Pritzsche, J. Döbler
Catalytically active vanadia species on silica: Effect of oxygen and water
J. Phys. Chem. C 118 (2014) 29159–29163
T. Kropp, J. Paier, J. Sauer
Support effect in oxide catalysis: Methanol oxidation on vanadia/ceria
J. Am. Chem. Soc. 136 (2014) 14616–14625
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.
ChemPlusChem 79 (2014) 1183–1197
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
Angew. Chem. Int. Ed. 53 (2014) 8774–8778
Angew. Chem. 126 (2014) 8919–8923
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
Chem. Eur. J. 20 (2014) 9176–9183
J. Liu, F. Mohamed, J. Sauer
Selective oxidation of propene by vanadium oxide monomers supported on silica
J. Catal. 317 (2014) 75–82
X. Rozanska, R. Fortrie, J. Sauer
Size-dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane
J. Am. Chem. Soc. 136 (2014) 7751–7761
T. Maier, A. Boese, J. Sauer, T. Wende, M. Fagiani, K. Asmis
The Vibrational Spectrum of FeO2+ Isomers - Theoretical Benchmark and Experiment
J. Chem. Phys. 140 (2014) 204315
G. Piccini, J. Sauer
The Effect of Anharmonicity on Adsorption Thermodynamics
J. Chem. Theory Comput. 10 (2014) 2479–2487
B. Helmich, M. Sierka, J. Döbler, J. Sauer
Structure and properties of bimetallic titanium and vanadium oxide clusters
Phys. Chem. Chem. Phys. 16 (2014) 8441–8447

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2013

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?
J. Am. Chem. Soc. 51 (2013) 19222–19228
R. Y.Cui, N. Nilius, X. Shao, M. Baldofski, J. Sauer, H.-J. Freund
Adsorption, Activation and Dissociation of Oxygen on Doped Oxides
Angew. Chem. Int. Ed. 52 (2013) 11385–11387
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
Phys. Rev. Lett 111 (2013) 206101
G. Piccini, J. Sauer
Quantum chemical free energies: structure optimization and vibrational frequencies in normal modes
J. Chem. Theory Comput. 9 (2013) 5038–5045
N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, M. Scheffler
Concentration of vacancies at metal oxide surfaces: Case study of MgO(100)
Phys. Rev. Lett. 111 (2013) 045502
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
Chem. Eur. J. 19 (2013) 11496–11501
A. D. Boese, J. Sauer
Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
Phys. Chem. Chem. Phys. 15 (2013) 16481–16493
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
J. Phys. Chem. C 117 (2013) 13547–13556
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
Faraday Discuss. 162 (2013) 233-245
General Discussion for this article:
Faraday Discuss. 162 (2013) 307-321
J. Paier, C. Penschke, J. Sauer
Oxygen defects and the surface chemistry of ceria - quantum chemical studies compared to experiment
Chem. Rev. 113 (2013) 3949–3985
S. Sicolo, J. Sauer
Interaction of CO with Electron-Rich Defects on MgO(100)
J. Phys. Chem. C 117 (2013) 8365–8373
C. Penschke, J. Paier, J. Sauer
Oligomeric vanadium oxide species supported on the CeO₂(111) surface: Structure and reactivity studied by density functional theory
J. Phys. Chem. C 117 (2013) 5274–5285

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2012

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
J. Catal. 296 (2012) 120–131
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
J. Am. Chem. Soc. 134 (2012) 18354-18365
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
Phys. Chem. Chem. Phys 14 (2012) 14344-14353
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
Surf. Sci. 606 (2012) 1716–1727
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
Phys. Chem. Chem. Phys. 14 (2012) 11344-11351
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
J. Am. Chem. Soc. 134 (2012) 11161-11167
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
J. Chem. Phys. 137 (2012) 014701
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 V₃O_6-8⁺
Phys. Chem. Chem. Phys. 14 (2012) 9377-9388
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
Angew. Chem. Int. Ed. 51 (2012) 6005-6008
Angew. Chem. 124 (2012) 6107-6111
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)
Phys. Rev. B 85 (2012) 085403
M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer
Structure determination of neutral MgO clusters - hexagonal nanotubes and cages
Phys. Chem. Chem. Phys. 14 (2012) 2849-2856
L. Lichtenstein, C. Büchner, B. Yang, S. Shaikutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H.-J. Freund
The Atomic Structure of a Metal Supported Vitreous Thin Silica Film
Angew. Chem. Int. Ed. 51 (2012) 404-407 Angew. Chem. 124 (2012) 416 - 420
A. Schüller, D. Blauth, J. Seifert, M. Busch, H. Winter, K. Gärtner, R. Włodarczyk, J. Sauer, M. Sierka
Fast atom diffraction during grazing scattering from a MgO(001) surface
Surf. Sci. 606 (2012) 161-173

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2011

S. Tosoni, A. D. Boese, J. Sauer
Interaction between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface
J. Phys. Chem. C 115 (2011) 24871-24879
L. Valenzano, B. Civalleri, K. Sillar, J. Sauer
Heats of Adsorption of CO and CO₂ in Metal-Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
J. Phys. Chem. C 115 (2011) 21777-21784
L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer
Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies
J. Phys. Chem. C 115 (2011) 21785-21790
A. M. Burow, T. Wende, M. Sierka, R. Włodarczyk, J. Sauer, P. Claes, L. Jiang, G. Meijer, P. Lievens, K. R. Asmis
Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters
Phys. Chem. Chem. Phys. 13 (2011) 19393-19400
U. Specht, M. Busch, J. Seifert, A. Schüller, H. Winter, K. Gärtner, R. Włodarczyk, M. Sierka, J. Sauer
Rainbow Scattering under axial surface channeling from KCl(001) surface
Phys. Rev. B 84 (2011) 125440
L. Jiang, T. Wende, P. Claes, S. Bhattacharyya, M. Sierka, G. Meijer, P. Lievens, J. Sauer, K. R. Asmis
Electron Distribution in Partially Reduced Mixed Metal Oxide Systems: Infrared Spectroscopy of Ce_mV_nO_o⁺Gas Phase Clusters
J. Phys. Chem. A 115 (2011) 11187-11192
W. Unterberger, T. J. Lerotholi, E. A. Kröger, M. J. Knight, D. A. Duncan, D. Kreikemeyer-Lorenzo, K. A. Hogan, D. C. Jackson, R. Włodarczyk, M. Sierka, J. Sauer, D. P. Woodruff
Local hydroxyl adsorption geometry on TiO₂(110)
Phys. Rev. B 84 (2011) 115461
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
J. Phys. Chem. C 115 (2011) 15449-15458
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
Chem. Eur. J. 17 (2011) 8671-8695
Y. Romanyshyn, S. Guimond, D. Göbke, J. M. Sturm, H. Kuhlenbeck, J. Döbler, M. V. Ganduglia-Pirovano, J. Sauer, H.-J. Freund
Methanol adsorption on V₂O₃(0001)
Top. Catal. 54 (2011) 669-684
J. Sauer
Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
Nova Acta Leopoldina NF 110, Nr. 377 (2011) 99-117
J.-F. Jerratsch, X. Shao, N. Nilius, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, J. Sauer
Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory
Phys. Rev. Lett. 106 (2011) 246801
C. Popa, M. V. Ganduglia-Pirovano, J. Sauer
Periodic Density Functional Theory Study of VO_n Species Supported on the CeO₂ Surface
J. Phys. Chem. C 115 (2011) 7399-7410
Supporting Information
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)
J. Phys. Chem. C 115 (2011) 6764-6774
Supporting Information
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
Nucl. Instr. and Meth. B 269 (2011) 799-803
K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G.Meijer
Structural Diversity and Flexibility of MgO Gas-Phase Clusters
Angew. Chem. Int. Ed. 50 (2011) 1716-1719
Supporting Information

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2010

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

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2009

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

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2008

S. Kaya, J. Weissenrieder, D. Stacchiola, T. K. Todorova, M. Sierka, J. Sauer, S. Shaikhutdinov, H.-J. Freund
Formation of one-dimensional molybdenum oxide on Mo(112)
Surf. Sci. 602 (2008) 3338-3342
R. Fortrie , T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer
Nonuniform temperature dependence of the reactivity of disordered VO_x/Κ-Al₂O₃(001) surfaces: A density functional theory based Monte Carlo study
J. Chem. Phys. 129 (2008) 224710
D. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K. R. Asmis, J. Döbler, M. Sierka, J. Sauer
Identification of Conical Structures in Small Aluminium Oxide Clusters: Infrared Spectroscopy of (Al₂O₃)_1-4 (AlO)⁺
J. Am. Chem. Soc. 130 (2008) 15143-15149
Y. Romanyshyn, S. Guimond, H. Kuhlenbeck, S. Kaya, R. P. Blum, H. Niehus, S. Shaikhutdinov, V. Simic-Milosevic, N. Nilius, H.-J. Freund, M. V. Ganduglia-Pirovano, R. Fortrie, J. Döbler, J. Sauer
Selectivity in Methanol Oxidation as Studied on Model Systems Involving Vanadium Oxides
Topics in Catal. 50 (2008) 106-115
S. Sklenak, J.Dědeček, C. Li, F. Gao, B. Jansang, B. Boefka, B. Wichterlová, J. Sauer
Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study
Collect. Czech. Chem. Commun. 73 (2008) 909-920
T. Kerber, M. Sierka, J. Sauer
Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory
J. Comput. Chem. 29 (2008) 2088-2097
B. A. De Moor, M.-F. Reyniers, M. Sierka, J. Sauer, G. B. Marin
Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations
J. Phys. Chem. C 112 (2008) 11796-1812
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
Phys. Chem. Chem. Phys. 10 (2008) 3992-4005
X. Rozanska, J. Sauer
Oxidative Conversion of C1-C3 Alkanes by Vanadium Oxide Catalysts. DFT results and Their Accuracy
Int. J. Quant. Chem. 108 (2008) 2223-2229
N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová , M. Kulawik, J. Sauer, H.-J. Freund
Counting Electrons Transferred through a thin Alumina Film into Au Chains
Phys. Rev. Lett. 100 (2008) 096802
X. Rozanska, E. V. Kondratenko, J. Sauer
Oxidative dehydrogenation of propane: Differences between N₂O and O₂ in the reoxidation of reduced vanadia sites and consequences for selectivity
J. Catal. 256 (2008) 84-94
S. Feyel, J. Döbler, R. Höckendorf, M. K. Beyer, J. Sauer, H. Schwarz
Activation of Methane by Oligomeric (Al₂O₃)_x⁺ (x = 3, 4, 5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction
Angew. Chem. Int. Ed. 47 (2008) 1946-1950; Angew. Chem. 120 (2008) 1972-1976
Supporting Information
C. Ohde, M. Brandt, C. Limberg, J. Döbler, B. Ziemer, J. Sauer
V₂O₅/SiO₂ Surface Inspired, Silsesquioxane-derived Oxovanadium Complexes and their Properties
Dalton Trans. 5 (2008) 326-331
J. Sauer
C-H Bond Activation by Transition Metal Oxides
in K. Morokuma, D. G. Musaev (Eds.), Computational Modeling for Homogeneous and Enzymatic Catalysis, Wiley-VCH, Weinheim (2008) 231-244

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2007

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

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2006

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

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2005

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

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2004

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

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2003

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

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2002

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

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2001

S. F. Vyboishchikov, J. Sauer
(V₂O₅)_n Gas-Phase Clusters (n=1-12) Compared to V₂O₅ Crystal: DFT Calculations
J. Phys. Chem. A 105 (2001) 8588-8598
M. Sierka, J. Sauer
Proton jumps in dehydrated acidic zeolite catalysts. Rate predictions based on ab initio calculations.
in: A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Eds.),
"Zeolites and Mesoporous Materials at the Dawn of the 21st Century"
(Stud. in Surf. Science and Catal., Bd. 135), Elsevier, 2001.
M. E. Franke, M. Sierka, J. Sauer, U. Simon
A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5
in: M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (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
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 Book Chapter (Springer Link)
D. Nachtigallová, P. Nachtigall, J. Sauer
Coordination of Cu⁺ and Cu²⁺ ions in ZSM-5 in the vicinity of two framework Al atoms
Phys. Chem. Chem. Phys. 3 (2001) 1552-1559
M. Sierka, J. Sauer
Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts, Comparison Based on ab Initio Calculations
J. Phys. Chem. B 105 (2001) 1603-1613
M. V. Vener, J. Sauer
Vibrational spectra of the methanol tetramer in the OH stretch region. Two cyclic isomers and concerted proton tunneling
J. Chem. Phys., 114 (2001) 2623-2628
M. V. Vener, O. Kühn, J. Sauer
The Infrared Spectrum of the O...H...O Fragment of H₅O₂⁺: Ab Initio Classical Molecular Dynamics and 4D Quantum Mechanical Calculations
J. Chem. Phys. 114 (2001) 240-249

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2000

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

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1999

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

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1998

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

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1997

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

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1996

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
J. Phys. Chem. 100 (1996) 19545-19550
V. Moravetski, J.-R. Hill, U. Eichler, A. K. Cheetham, J. Sauer
²⁹Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects
J. Am. Chem. Soc. 118 (1996) 13015-13020
V. Termath, J. Sauer
Optimized molecular integration schemes for Density Functional Theory Ab initio Molecular Dynamics Simulations
Chem. Phys. Lett. 255 (1996), 187-194
K.-P. Schröder, J. Sauer
Potential Functions for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates
J. Phys. Chem. 100 (1996), 11043-11049
M. Krossner, J. Sauer
Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes
J. Phys. Chem. 100 (1996), 6199-6211
A. J. M. de Man, J. Sauer
Coordination, Structure and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An Ab Initio Study
J. Phys. Chem. 100 (1996), 5025-5034
J. Sauer
Probing Catalysts with Water
Science 271 (1996), 774-775
J. Sauer
H-bridged Molecular Clusters: Ab Initio Calculations of Their Structure and Vibrational Spectra
in: J. P. Maier, M. Quack (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

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

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1994

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

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1993

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

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1992

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

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1991

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

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1990

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

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-1990

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
Chem. Phys. Lett. 164 (1989), 199-204
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
Chem. Phys. Lett. 164 (1989), 193-198
J. Sauer
Acidic Sites in Heterogeneous Catalysis: Structure, Properties and Activity
J. Mol. Catal. 54 (1989), 312-323
J. Sauer
Quantum Chemical Studies of Zeolite Acidity
in: 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
G. Scholz, J. Sauer, D.-H. Menz
The HF-AlF₃ Gas-Phase Complex: An ab Initio Molecular Orbital Study
J. Mol. Catal. 54 (1989), 312-323
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
J. Mol. Struct. (THEOCHEM) 138 (1989), 223-232
J. Sauer
Molecular Models in ab Initio Studies of Solids and Surfaces: From Ionic Crystals and Semiconductors to Catalysts
Chem. Rev. 89 (1989), 199-255
J.-R. Hill, J. Sauer
Harmonic Force Constants of the H₃Si–O⁻–AlH₃Anion - A Model of ≡Si–O–Al≡ Bonds in Aluminosilicates
Z. phys. Chem. (Leipzig) 270 (1989), 203-255
H. Mix, J. Sauer, K.-P. Schröder, A. Merkel
Vibrational Properties of Surface Hydroxyls: Nonempirical Model Calculations Including Anharmonicities
Collect. Czech. Chem. Commun. 53 (1988), 2191-2202
J. Sauer, A. Bleiber
Internal Silanols in Zeolites - Inferences from Quantum Chemical Calculations
Catalysis Today. 3 (1988), 485-492
J. Sauer, W. Schirmer
Factors Affecting the Acidity of Brønsted Surface Sites. An Analysis Based on Quantum Chemical Results
Stud. Surf. Sci. Catal. 37 (1988), 323-332
J. Sauer
Molecular Structure of Orthosilicic Acid, Silanol and H₃SiOH·AlH₃ Complex: Models of Surface Hydroxyls in Silica and Zeolites
J. Phys. Chem. 91 (1987), 2315-2319
J. Sauer, B. Kathan, R. Ahlrichs
The H₂O-Mg van der Waals Complex - A Theoretical Study
Chem. Phys. 113 (1987), 201-209
J. Sauer, P. Hobza, P. Cársky, R. Zahradník
Applicability of the Supermolecule MP2 Approach to Intermolecular Interactions: He₂ and Ne₂
Chem. Phys. Lett. 134 (1987), 553-559
P. Hobza, B. Schneider, J. Sauer, P. Cársky, R. Zahradník
MP4 Interaction Energies and Basis Set Superposition Error for the (H₂)₂ Dimer
Chem. Phys. Lett. 134 (1988), 418-422
H. Haberlandt, J. Sauer, G. Pacchioni
Transition Metal Atom-Water Complexes: A Quantum Chemical Study Including Electron Correlation
J. Mol. Struct. (THEOCHEM) 149 (1987), 297-309
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
J. Mol. Struct. (THEOCHEM) 139 (1986), 113-124
J. Sauer
Berichte von internationalen Tagungen - Zweite Liblice Konferenz über statistische Mechanik von Flüssigkeiten
Mitteilungsblatt der Chem. Ges. der DDR 33 (1986), 186-187
J. Sauer, H. Haberlandt, G. Pacchioni
Bonding of Water Ligands to Copper and Nickel Atoms: Crucial Role of Intermolecular Electron Correlation
J. Phys. Chem. 90 (1986), 3051-3052
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
J. Sauer
Wechselwirkung von Ethen mit Na⁺-Ionen in der Gasphase und in Zeolithen: Ab-initio-Berechnung des Schwingungsspektrums
Z. Chem. 25 (1985), 254-255
J. Sauer
Nature and Properties of Acidic Sites in Zeolites Revealed by Quantum Chemical ab Initio Calculations
Proceedings of the International Symposium on Zeolite Catalysis, Siofok/Hungary, May 13-16, 1985
Acta Chimica et Physica Szegediensis 31 (1985), 19-24
J. Sauer, K.-P. Schröder
Geminal Hydroxyls on Silica Surfaces and Their Role in Water Adsorption
Z. phys. Chem. (Leipzig) 266 (1985), 379-387
J. Sauer, C. Morgeneyer, K.-P. Schröder
Transferable Analytical Potential Based on Nonempirical Quantum Chemical Calculations (QPEN) for Water-Silica Interactions
J. phys. Chem. 88 (1984), 6375-6383
J. Sauer, K.-P. Schröder
Transferability Test of EPEN/2-Type Potential Functions Based on Quantum-Chemical Interaction Energies (QPEN)
Chem. Phys. Lett. 107 (1984), 530-534
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
In: 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
J. Sauer, R. Zahradník
Quantum Chemical Studies on Zeolites and Silica
Int. J. Quant. Chem. 26 (1984), 793-822
J. Sauer, P. Hobza
The Minimal Basis Set MINI-1 - Powerful Tool for Calculating Intermolecular Interactions. II. Ionic Complexes
Theoret. Chim. Acta (Berl.) 65 (1984) 291 - 302
P. Hobza, J. Sauer
The Minimal Basis Set MINI-1 - Powerful Tool for Calculating Intermolecular Interactions. I. Neutral Complexes
Theoret. Chim. Acta (Berl.) 65 (1984) 279 - 290
W. J. Mortier, J. Sauer, J. A. Lercher, H. Noller
Bridging and Terminal Hydroxyls. A Structural Chemical and Quantum Chemical Discussion
J. Phys. Chem. 88 (1984) 905 - 912
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
J. Sauer, C. Morgeneyer
Fitting EPEN-Type Point Charge Models to ab Initio Molecular Electrostatic Potentials
Studia biophysica 93 (1983) 253 - 258
J. Sauer
Molecular Structure of Orthosilicic Acid and Importance of (p-d)πBonding. An ab Initio Molecular Orbital Study
Chem. Phys. Lett. 97 (1983) 275 - 278
J. Sauer, R. Zahradník, W. Schirmer
Nonempirical Quantum Chemical Calculations in Zeolite Chemistry
Preprints 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
J. Sauer
Quantenchemische Berechnungen adsorptiver Wechselwirkungen mit SiO2- und Zeolith-Oberflächen
Mitteilungsblatt Chem. Ges. DDR, 29 (1982) 246 - 252
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
J. Sauer, G. Engelhardt
Relative Stability of ≡Al–O–Al≡ Linkages in Zeolites. A Nonempirical Molecular Orbital Study
Z. Naturforsch. 37a (1982) 277-279
J. Sauer, D. Deininger
Interaction of Ethene, 2-Methylpropene, and Benzene with the Na⁺ Ion. 2. Quantum Chemical Study of Sorption Complexes in Faujasites
ZEOLITES 2 (1982), 114-120
J. Sauer, D. Deininger
Interaction of Ethene, 2-Methylpropene, and Benzene with the Na⁺ Ion. 1. Quantum Chemical Study of Gas-Phase Complexes
J. Phys. Chem. 86 (1982), 1327-1332
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
R. Zahradník, P. Hobza, J. Sauer
Vyzname rysy biokatalitickych procesu
Chemické listy (CSSR) 76 (1982), 1149-1168
A. Mehlhorn, J. Sauer, J. Fabian, R. Mayer
The Electronic Structure and Physical Properties of Thionitroso Compounds - A Quantum Chemical Study
Phosphorus and Sulfur 11 (1981), 325-334
J. Sauer
Basizität von Disiloxan: Nichtempirische Berechnung der Protonierungsenergie
Z. Chem. 22 (1982), 60-61
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
J. Phys. Chem. 85 (1981), 4061-4067
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
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
J. Sauer, P. Hobza, R. Zahradník
Quantum Chemical Investigation of Interaction Sites in Zeolites and Silica
J. Phys. Chem. 84 (1980), 3318-3326
P. Scharfenberg, J. Sauer
Biological Response as a Function of Conformation, Chirality, and Electronic Characteristics - A Catecholamine Study
Int. J. Quant. Chem. 18 (1980), 1309-1337
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
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
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
D. Deininger, K. Fiedler, J. Sauer
Quantenchemische und statistischthermodynamische Untersuchungen zur Adsorption in Zeolithen
Tagungsband "Zwischenmolekulare Wechselwirkungen, Kühlungsborn 1980", Physikalische Gesellschaft der DDR, Berlin 1980, 143-153
W. Storek, J. Sauer, R. Stößer
¹³C-NMR chemische Verschiebung phenylsubstituierter polycyclischer Kohlenwasserstoffe
Z. Naturforsch. 34a (1979) 1334-1343
J. Sauer
Opening of 3-Membered Rings to 4π-Electron Systems - State Correlation Diagrams Including Excited States
Tetrahedron 35 (1979), 2019-2112
J. Sauer, B. Zurawski
Molecular and Electronic Structure of Disiloxane. An ab Initio MO Study
Chem. Phys. Lett. 65 (1979), 587-591
J. Sauer, I. Grohmann, R. Stößer, W. Wegener
Elektronenstruktur konjugierter Sulfone. SCF-π-Elektronenberechnungen mit expliziter Berücksichtigung der d-Orbitale
J. prakt. Chem. 321 (1979), 177-185
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
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
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
J. Sauer, C. Jung, H. H. Jaffé, J. Singerman
Orbital Energies in Open Shell Systems
J. Chem. Phys. 69 (1978), 495-496
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
J. Sauer,
Effective Semi-Empirical Excited State Calculations Using Morokuma's EHP Method
Chem. Phys. Lett. 55 (1978), 119-124
M.-B. Neumann, H.-G. Henning, D. Gloyna, J. Sauer
Sydnonäthylene III. Chemische Reaktionen elektronisch angeregter 4-Styrylsydnone
J. prakt. Chem. 320 (1978) 81-90
H.-G. Henning, B.-M. Neumann, D. Gloyna, J. Sauer
Sydnonäthylene II. Elektronische Wechselwirkungen in 4-Styrylsydnonen
J. prakt. Chem. 320 (1978) 71-80
J. Sauer, U. Klügel
Isomers of Weak π-π-Complexes Predicted by CT Energy Calculations. TCNE Complexes with Stilbene and Analogs
Adv. in Molec. Relaxation Processes 12 (1978) 1-11
J. Sauer, J. Bendig, M. Siegmund
Charge-Transfer-Anregungsenergien von TCNEund TCNQ-Komplexen und Ionisierungspotentiale substituierter Anthracene
Z. Chem 17 (1977) 308-309
C. Jung, J. Sauer
Interactions of Open-Shell Systems, RHF Molecular Potential Equations
Chem. Phys. Lett. 46 (1977) 438-441
J. Sauer, E. Bauschke, G. Tomaschewski
MO-Berechnungen an substituierten Sydnonen. III Quantenchemische Charakterisierung UV-spektroskopisch beobachteter angeregter Zustände von Sydnonazomethinen
J. prakt. Chem. 319 (1977) 83-92
J. Sauer, U. Ladhoff, H.-G. Henning
Überlappungspopulation als Reaktivitätsmaß: Photozyklisierung von azaanalogen Stilbenen
Z. Chem. 16 (1976) 370-371
J. Bendig, B. Dobslaw, U. Klügel, D. Kreysig, J. Sauer
Charge-transfer-Anregungsenergien von TCNE-Molekülkomplexen arylsubstituierter Ethylene
Z. Chem. 17 (1977) 30
J. Bendig, B. Dobslaw, D. Kreysig, J. Sauer
Charge-transfer-Anregungsenergien von Tetracyanoäthylen Molekülkomplexen phenylsubstituierter Äthylene und substituierter trans-Stilbene
J. prakt. Chem. 318 (1976) 618-626
J. Sauer, H. Mustroph
Modifiziertes PPP-Verfahren zur Berechnung schwacher Molekülkomplexe. Einfluß der Struktur auf die UV-Spektren von TCNE-Komplexen phenylsubstituierter Äthylene
Adv. in Molec. Relaxation Processes 8 (1976) 177-193
J. Sauer, C. Jung
Anwendungsbereich der SCF-Störungsmethode nach McWeeny zur Berechnung zwischenmolekularer Wechselwirkungsenergien
Z. Chem. 16 (1976) 203-204
J. Sauer, C. Jung
Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme
Theoret. Chim. Acta (Berl.) 40 (1975) 129-141
R. Stößer, R. Lück, J. Sauer, C. Jung, H. Hennig
UHF- und RFH-CISpindichteberechnungen in PPP-Näherung an größeren π-Elektronensystemen
Z. phys. Chem. (Leipzig) 256 (1975) 574-580
J. Sauer, C. Jung
MO-Berechnungen an substituierten Sydnonen. II. Mitteilung: CNDO-Del Bene-Jaffé-Berechnung elektronischer Eigenschaften des 3-Methylsydnons
Z. phys. Chem. (Leipzig) 255 (1974) 412-418
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
C. Jung, J. Sauer, K.-H. Heckner
Quantenchemische Berechnung thermodynamischer Kriterien für Elektronentransfer-reaktionen zwischen π-Elektronensystemen mit Beteiligung angeregter Zustände
J. prakt. Chem. 316 (1974) 75-86
R. Stößer, P. Janietz, J. Sauer, C. Jung
Untersuchungen der spektroskopischen und elektrochemischen Eigenschaften 9, 10-arylsubstituerter Anthracene. III Elektronenspektren der open-shell-Systeme
Collect. Czech. Chem. Commun. 39 (1974) 812 - 820
J. Sauer, C. Jung
MO-Berechnungen an substituierten Sydnonen. I. Mitteilung: π-Elektronenberechnungen an substituierten Sydnonen
Z. Chem. 13 (1973) 434-435
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
J. prakt. Chem. 315 (1973) 629-639

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-1990