| Year |
Citation |
Score |
| 2023 |
Windeck H, Berger F, Sauer J. Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted-Acid Sites in the Zeolite H-MFI. Angewandte Chemie (International Ed. in English). e202303204. PMID 37159109 DOI: 10.1002/anie.202303204 |
0.671 |
|
| 2020 |
Berger F, Sauer J. Dimerization of Linear Butenes and Pentenes in an Acidic Zeolite (H-MFI). Angewandte Chemie (International Ed. in English). PMID 33314606 DOI: 10.1002/anie.202013671 |
0.699 |
|
| 2020 |
Rehak FR, Piccini G, Alessio M, Sauer J. Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites. Physical Chemistry Chemical Physics : Pccp. 22: 7577-7585. PMID 32227013 DOI: 10.1039/D0Cp00394H |
0.694 |
|
| 2020 |
Liu Y, Wu Z, Naschitzki M, Gewinner S, Schöllkopf W, Li X, Paier J, Sauer J, Kuhlenbeck H, Freund HJ. Elucidating Surface Structure with Action Spectroscopy. Journal of the American Chemical Society. PMID 31967811 DOI: 10.1021/Jacs.9B13164 |
0.328 |
|
| 2020 |
Kundu A, Sillar K, Sauer J. Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks Chemical Science. 11: 643-655. DOI: 10.1039/C9Sc03008E |
0.33 |
|
| 2020 |
Ren Q, Rybicki M, Sauer J. Interaction of C3–C5 Alkenes with Zeolitic Brønsted Sites: π-Complexes, Alkoxides, and Carbenium Ions in H-FER Journal of Physical Chemistry C. 124: 10067-10078. DOI: 10.1021/Acs.Jpcc.0C03061 |
0.304 |
|
| 2020 |
Boehn Bv, Penschke C, Li X, Paier J, Sauer J, Krisponeit J, Flege JI, Falta J, Marchetto H, Franz T, Lilienkamp G, Imbihl R. Reaction dynamics of metal/oxide catalysts: Methanol oxidation at vanadium oxide films on Rh(1 1 1) from UHV to 10−2 mbar Journal of Catalysis. 385: 255-264. DOI: 10.1016/J.Jcat.2020.03.016 |
0.324 |
|
| 2019 |
Sauer J. Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy. Accounts of Chemical Research. PMID 31765121 DOI: 10.1021/Acs.Accounts.9B00506 |
0.356 |
|
| 2019 |
Richter NF, Feiten FE, Pal J, Plucienik A, Emmez E, Shaikhutdinov SK, Kuhlenbeck H, Risse T, Freund H, Goikoetxea I, Włodarczyk R, Sauer J. Characterization of Phonon Vibrations of Silica Bilayer Films Journal of Physical Chemistry C. 123: 7110-7117. DOI: 10.1021/Acs.Jpcc.8B10478 |
0.361 |
|
| 2019 |
Schöttner L, Ovcharenko R, Nefedov A, Voloshina E, Wang Y, Sauer J, Wöll C. Interaction of Water Molecules with the α-Fe2O3(0001) Surface: A Combined Experimental and Computational Study The Journal of Physical Chemistry C. 123: 8324-8335. DOI: 10.1021/Acs.Jpcc.8B08819 |
0.339 |
|
| 2019 |
Rybicki M, Sauer J. Acid strength of zeolitic Brønsted sites—Dependence on dielectric properties Catalysis Today. 323: 86-93. DOI: 10.1016/J.Cattod.2018.04.031 |
0.364 |
|
| 2018 |
Alessio M, Usvyat D, Sauer J. Chemically Accurate Adsorption Energies: CO and HO on the MgO(001) Surface. Journal of Chemical Theory and Computation. PMID 30596490 DOI: 10.1021/Acs.Jctc.8B01122 |
0.382 |
|
| 2018 |
Rybicki M, Sauer J. Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI. Journal of the American Chemical Society. PMID 30540458 DOI: 10.1021/Jacs.8B11228 |
0.361 |
|
| 2018 |
Limberg C, Lokare K, Braun-Cula B, Jorewitz M, Kelly J, Asmis K, Leach S, Goikoetxea I, Baldauf C, Sauer J. Structure and Reactivity of Al-O(H)-Al Moieties in Siloxide Frameworks - Solution and Gas phase Model Studies. Angewandte Chemie (International Ed. in English). PMID 30351527 DOI: 10.1002/Anie.201810130 |
0.378 |
|
| 2018 |
Piccini G, Alessio M, Sauer J. Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI. Physical Chemistry Chemical Physics : Pccp. PMID 30022186 DOI: 10.1039/C8Cp03632B |
0.705 |
|
| 2018 |
Zaki E, Mirabella F, Ivars-Barceló F, Seifert J, Carey S, Shaikhutdinov S, Freund HJ, Li X, Paier J, Sauer J. Water adsorption on the FeO(111) surface: dissociation and network formation. Physical Chemistry Chemical Physics : Pccp. PMID 29868669 DOI: 10.1039/C8Cp02333F |
0.368 |
|
| 2018 |
Kuhness D, Yang HJ, Klemm HW, Prieto M, Peschel G, Fuhrich A, Menzel D, Schmidt T, Yu X, Shaikhutdinov S, Lewandowski A, Heyde M, Kelemen A, Wlodarczyk R, Usvyat D, ... ... Sauer J, et al. A Two-dimensional 'Zigzag' Silica Polymorph on a Metal Support. Journal of the American Chemical Society. PMID 29688718 DOI: 10.1021/Jacs.8B02905 |
0.32 |
|
| 2018 |
Alessio M, Bischoff FA, Sauer J. Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface. Physical Chemistry Chemical Physics : Pccp. 20: 9760-9769. PMID 29334088 DOI: 10.1039/C7Cp08083B |
0.393 |
|
| 2018 |
Mirabella F, Zaki E, Ivars-Barceló F, Li X, Paier J, Sauer J, Shaikhutdinov S, Freund HJ. Cooperative Formation of Long-Range Ordering in Water Ad-layers on FeO(111) Surfaces. Angewandte Chemie (International Ed. in English). 57: 1409-1413. PMID 29205761 DOI: 10.1002/Anie.201711890 |
0.335 |
|
| 2018 |
Feng G, Ganduglia-Pirovano MV, Huo C, Sauer J. Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3 The Journal of Physical Chemistry C. 122: 18445-18455. DOI: 10.1021/Acs.Jpcc.8B03764 |
0.309 |
|
| 2018 |
Penschke C, Paier J, Sauer J. Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory The Journal of Physical Chemistry C. 122: 9101-9110. DOI: 10.1021/Acs.Jpcc.8B01998 |
0.364 |
|
| 2017 |
Werner K, Weng X, Calaza F, Sterrer M, Kropp T, Paier J, Sauer J, Wilde M, Fukutani K, Shaikhutdinov S, Freund HJ. Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on HInteraction with CeO(111). Journal of the American Chemical Society. 139: 17608-17616. PMID 29131603 DOI: 10.1021/Jacs.7B10021 |
0.372 |
|
| 2017 |
Yang C, Yu X, Heissler S, Weidler P, Nefedov A, Wang Y, Wöll C, Kropp T, Paier J, Sauer J. O2 Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation. Angewandte Chemie (International Ed. in English). PMID 29024254 DOI: 10.1002/Anie.201709199 |
0.347 |
|
| 2017 |
Li X, Paier J, Sauer J, Mirabella F, Zaki E, Ivars Barcelo F, Shaikhutdinov S, Freund HJ. Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited. The Journal of Physical Chemistry. B. PMID 28621937 DOI: 10.1021/Acs.Jpcb.7B04228 |
0.355 |
|
| 2017 |
Kundu A, Sillar K, Sauer J. Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites. The Journal of Physical Chemistry Letters. 2713-2718. PMID 28586209 DOI: 10.1021/Acs.Jpclett.7B01205 |
0.341 |
|
| 2017 |
Fagiani MR, Song X, Debnath S, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Müller F, Sauer J. Dissociative Water Adsorption by Al3O4(+) in the Gas Phase. The Journal of Physical Chemistry Letters. 1272-1277. PMID 28262025 DOI: 10.1021/Acs.Jpclett.7B00273 |
0.383 |
|
| 2017 |
Song X, Fagiani MR, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Berger F, Sauer J. Gas Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2O3)1-6AlO2⎺. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28233405 DOI: 10.1002/Cphc.201700089 |
0.687 |
|
| 2017 |
Solis BH, Cui Y, Weng X, Seifert J, Schauermann S, Sauer J, Shaikhutdinov S, Freund HJ. Initial stages of COadsorption on CaO: a combined experimental and computational study. Physical Chemistry Chemical Physics : Pccp. 19: 4231-4242. PMID 28116388 DOI: 10.1039/C6Cp08504K |
0.375 |
|
| 2017 |
Kropp T, Paier J, Sauer J. Interactions of Water with the (111) and (100) Surfaces of Ceria The Journal of Physical Chemistry C. 121: 21571-21578. DOI: 10.1021/Acs.Jpcc.7B08150 |
0.304 |
|
| 2017 |
Solis BH, Sauer J, Cui Y, Shaikhutdinov S, Freund H. Oxygen Scrambling of CO2 Adsorbed on CaO(001) The Journal of Physical Chemistry C. 121: 18625-18634. DOI: 10.1021/Acs.Jpcc.7B05293 |
0.326 |
|
| 2017 |
Sillar K, Kundu A, Sauer J. Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks The Journal of Physical Chemistry C. 121: 12789-12799. DOI: 10.1021/Acs.Jpcc.7B02806 |
0.369 |
|
| 2017 |
Boese AD, Sauer J. Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane Crystal Growth & Design. 17: 1636-1646. DOI: 10.1021/Acs.Cgd.6B01654 |
0.33 |
|
| 2017 |
Kropp T, Paier J, Sauer J. Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers Journal of Catalysis. 352: 382-387. DOI: 10.1016/J.Jcat.2017.06.011 |
0.361 |
|
| 2017 |
Song X, Fagiani MR, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Berger F, Sauer J. Inside Cover: Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2
O3
)1-6
AlO2
−
(ChemPhysChem 8/2017) Chemphyschem. 18: 866-866. DOI: 10.1002/Cphc.201700336 |
0.679 |
|
| 2016 |
Kundu A, Piccini G, Sillar K, Sauer J. Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 27748594 DOI: 10.1021/Jacs.6B08646 |
0.699 |
|
| 2016 |
Ovcharenko R, Voloshina E, Sauer J. Water adsorption and O-defect formation on FeO(0001) surfaces. Physical Chemistry Chemical Physics : Pccp. 18: 25560-25568. PMID 27722324 DOI: 10.1039/C6Cp05313K |
0.372 |
|
| 2016 |
Boese AD, Sauer J. Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001). Journal of Computational Chemistry. 37: 2374-85. PMID 27481441 DOI: 10.1002/Jcc.24462 |
0.38 |
|
| 2016 |
Lokare KS, Frank N, Braun-Cula B, Goikoetxea I, Sauer J, Limberg C. Trapping Aluminum Hydroxide Clusters with Trisilanols during Speciation in Aluminum(III)-Water Systems: Reproducible, Large Scale Access to Molecular Aluminate Models. Angewandte Chemie (International Ed. in English). PMID 27384019 DOI: 10.1002/Anie.201604305 |
0.321 |
|
| 2016 |
Song X, Fagiani MR, Gewinner S, Schöllkopf W, Asmis KR, Bischoff FA, Berger F, Sauer J. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations. The Journal of Chemical Physics. 144: 244305. PMID 27369513 DOI: 10.1063/1.4954158 |
0.712 |
|
| 2016 |
Campbell C, van Santen R, Stamatakis M, Collis N, Freund HJ, Plaisance C, Sauer J, Garrett B, Gross E, Kotarba A, Weckhuysen B, Ueda W, Reece C, Catlow R, Trunschke A, et al. Catalyst design from theory to practice: general discussion. Faraday Discussions. 188: 279-307. PMID 27328172 DOI: 10.1039/C6Fd90016J |
0.305 |
|
| 2016 |
Selvam P, Sauer J, Garrett B, Campbell C, van Santen R, Davies P, Miller AL, Bowker M, Hutchings G, Wotton D, Freund HJ, Howard M, Feaviour M, Burch R, Raspolli Galletti AM, et al. Designing new catalysts: synthesis of new active structures: general discussion. Faraday Discussions. 188: 131-59. PMID 27328021 DOI: 10.1039/C6Fd90015A |
0.322 |
|
| 2016 |
Sauer J. Brønsted activity of two-dimensional zeolites compared to bulk materials. Faraday Discussions. 188: 227-34. PMID 27063151 DOI: 10.1039/C5Fd00207A |
0.344 |
|
| 2016 |
Piccini G, Alessio M, Sauer J. Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy. Angewandte Chemie (International Ed. in English). 55: 5235-7. PMID 27008460 DOI: 10.1002/Anie.201601534 |
0.701 |
|
| 2016 |
Yu X, Emmez E, Pan Q, Yang B, Pomp S, Kaden WE, Sterrer M, Shaikhutdinov S, Freund HJ, Goikoetxea I, Wlodarczyk R, Sauer J. Electron stimulated hydroxylation of a metal supported silicate film. Physical Chemistry Chemical Physics : Pccp. 18: 3755-64. PMID 26762556 DOI: 10.1039/C5Cp06852E |
0.315 |
|
| 2016 |
Ončák M, Włodarczyk R, Sauer J. Hydration Structures of MgO, CaO, and SrO (001) Surfaces The Journal of Physical Chemistry C. 120: 24762-24769. DOI: 10.1021/Acs.Jpcc.6B07434 |
0.375 |
|
| 2016 |
Schlexer P, Pacchioni G, Włodarczyk R, Sauer J. CO adsorption on a silica bilayer supported on Ru(0001) Surface Science. 648: 2-9. DOI: 10.1016/J.Susc.2015.10.027 |
0.342 |
|
| 2016 |
Silaghi MC, Chizallet C, Sauer J, Raybaud P. Dealumination mechanisms of zeolites and extra-framework aluminum confinement Journal of Catalysis. 339: 242-255. DOI: 10.1016/J.Jcat.2016.04.021 |
0.35 |
|
| 2016 |
Yang C, Bebensee F, Nefedov A, Wöll C, Kropp T, Komissarov L, Penschke C, Moerer R, Paier J, Sauer J. Methanol adsorption on monocrystalline ceria surfaces Journal of Catalysis. 336: 116-125. DOI: 10.1016/J.Jcat.2016.01.003 |
0.372 |
|
| 2015 |
Dementyev P, Dostert KH, Ivars-Barceló F, O'Brien CP, Mirabella F, Schauermann S, Li X, Paier J, Sauer J, Freund HJ. Water Interaction with Iron Oxides. Angewandte Chemie (International Ed. in English). 54: 13942-6. PMID 26457889 DOI: 10.1002/Anie.201506439 |
0.361 |
|
| 2015 |
Rybicki M, Sauer J. Acidity of two-dimensional zeolites. Physical Chemistry Chemical Physics : Pccp. 17: 27873-82. PMID 26437870 DOI: 10.1039/C5Cp05088J |
0.369 |
|
| 2015 |
Tuma C, Sauer J. Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites. The Journal of Chemical Physics. 143: 102810. PMID 26374003 DOI: 10.1063/1.4923086 |
0.411 |
|
| 2015 |
Feiten FE, Seifert J, Paier J, Kuhlenbeck H, Winter H, Sauer J, Freund HJ. Surface structure of V_{2}O_{3}(0001) revisited. Physical Review Letters. 114: 216101. PMID 26066445 DOI: 10.1103/Physrevlett.114.216101 |
0.339 |
|
| 2015 |
Silaghi MC, Chizallet C, Petracovschi E, Kerber T, Sauer J, Raybaud P. Regioselectivity of Al-O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted-Evans-Polanyi Relationship Acs Catalysis. 5: 11-15. DOI: 10.1021/Cs501474U |
0.383 |
|
| 2015 |
Fischer FD, Sauer J, Yu X, Boscoboinik JA, Shaikhutdinov S, Freund HJ. Ultrathin Ti-Silicate Film on a Ru(0001) Surface Journal of Physical Chemistry C. 119: 15443-15448. DOI: 10.1021/Acs.Jpcc.5B04291 |
0.307 |
|
| 2015 |
Piccini G, Alessio M, Sauer J, Zhi Y, Liu Y, Kolvenbach R, Jentys A, Lercher JA. Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite The Journal of Physical Chemistry C. 119: 6128-6137. DOI: 10.1021/Acs.Jpcc.5B01739 |
0.402 |
|
| 2014 |
Piccini G, Sauer J. Effect of Anharmonicity on Adsorption Thermodynamics. Journal of Chemical Theory and Computation. 10: 2479-87. PMID 26580768 DOI: 10.1021/Ct500291X |
0.701 |
|
| 2014 |
Kropp T, Paier J, Sauer J. Support effect in oxide catalysis: methanol oxidation on vanadia/ceria. Journal of the American Chemical Society. 136: 14616-25. PMID 25275568 DOI: 10.1021/Ja508657C |
0.423 |
|
| 2014 |
Maier TM, Boese AD, Sauer J, Wende T, Fagiani M, Asmis KR. The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment. The Journal of Chemical Physics. 140: 204315. PMID 24880288 DOI: 10.1063/1.4878667 |
0.381 |
|
| 2014 |
Rozanska X, Fortrie R, Sauer J. Size-dependent catalytic activity of supported vanadium oxide species: oxidative dehydrogenation of propane. Journal of the American Chemical Society. 136: 7751-61. PMID 24828405 DOI: 10.1021/Ja503130Z |
0.359 |
|
| 2014 |
Kwapien K, Paier J, Sauer J, Geske M, Zavyalova U, Horn R, Schwach P, Trunschke A, Schlögl R. Sites for methane activation on lithium-doped magnesium oxide surfaces. Angewandte Chemie (International Ed. in English). 53: 8774-8. PMID 24757026 DOI: 10.1002/Anie.201310632 |
0.381 |
|
| 2014 |
Helmich B, Sierka M, Döbler J, Sauer J. Structure and properties of bimetallic titanium and vanadium oxide clusters. Physical Chemistry Chemical Physics : Pccp. 16: 8441-7. PMID 24668035 DOI: 10.1039/C4Cp00752B |
0.366 |
|
| 2014 |
Sauer J, Pritzsche M, Döbler J. Catalytically Active Vanadia Species on Silica: Effect of Oxygen and Water The Journal of Physical Chemistry C. 118: 29159-29163. DOI: 10.1021/Jp505114T |
0.352 |
|
| 2014 |
Liu J, Mohamed F, Sauer J. Selective oxidation of propene by vanadium oxide monomers supported on silica Journal of Catalysis. 317: 75-82. DOI: 10.1016/J.Jcat.2014.06.003 |
0.316 |
|
| 2014 |
Vandichel M, Biswas S, Leus K, Paier J, Sauer J, Verstraelen T, Van Der Voort P, Waroquier M, Van Speybroeck V. Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach Chempluschem. 79: 1183-1197. DOI: 10.1002/Cplu.201402007 |
0.344 |
|
| 2014 |
Kwapien K, Paier J, Sauer J, Geske M, Zavyalova U, Horn R, Schwach P, Trunschke A, Schlögl R. Zentren der Methanaktivierung auf Oberflächen von Lithium-dotiertem MgO Angewandte Chemie. 126: 8919-8923. DOI: 10.1002/Ange.201310632 |
0.303 |
|
| 2013 |
Piccini G, Sauer J. Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes. Journal of Chemical Theory and Computation. 9: 5038-45. PMID 26583418 DOI: 10.1021/Ct4005504 |
0.693 |
|
| 2013 |
Pan Y, Nilius N, Freund HJ, Paier J, Penschke C, Sauer J. Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms. Physical Review Letters. 111: 206101. PMID 24289697 DOI: 10.1103/Physrevlett.111.206101 |
0.37 |
|
| 2013 |
Cui Y, Shao X, Baldofski M, Sauer J, Nilius N, Freund HJ. Adsorption, activation, and dissociation of oxygen on doped oxides. Angewandte Chemie (International Ed. in English). 52: 11385-7. PMID 24105994 DOI: 10.1002/Anie.201305119 |
0.339 |
|
| 2013 |
Paier J, Kropp T, Penschke C, Sauer J. Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory. Faraday Discussions. 162: 233-45. PMID 24015586 DOI: 10.1039/C3Fd00012E |
0.381 |
|
| 2013 |
Boese AD, Sauer J. Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001). Physical Chemistry Chemical Physics : Pccp. 15: 16481-93. PMID 23949344 DOI: 10.1039/C3Cp52321G |
0.378 |
|
| 2013 |
Richter NA, Sicolo S, Levchenko SV, Sauer J, Scheffler M. Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). Physical Review Letters. 111: 045502. PMID 23931382 DOI: 10.1103/Physrevlett.111.045502 |
0.347 |
|
| 2013 |
Boscoboinik JA, Yu X, Emmez E, Yang B, Shaikhutdinov S, Fischer FD, Sauer J, Freund HJ. Interaction of probe molecules with bridging hydroxyls of two-dimensional zeolites: A surface science approach Journal of Physical Chemistry C. 117: 13547-13556. DOI: 10.1021/Jp405533S |
0.362 |
|
| 2013 |
Sicolo S, Sauer J. Interaction of CO with Electron-Rich Defects on MgO(100) The Journal of Physical Chemistry C. 117: 8365-8373. DOI: 10.1021/Jp402546K |
0.328 |
|
| 2013 |
Penschke C, Paier J, Sauer J. Oligomeric Vanadium Oxide Species Supported on the CeO2(111) Surface: Structure and Reactivity Studied by Density Functional Theory The Journal of Physical Chemistry C. 117: 5274-5285. DOI: 10.1021/Jp400520J |
0.388 |
|
| 2012 |
Janssens E, Lang SM, Brümmer M, Niedziela A, Santambrogio G, Asmis KR, Sauer J. Kinetic study of the reaction of vanadium and vanadium-titanium oxide cluster anions with SO2. Physical Chemistry Chemical Physics : Pccp. 14: 14344-53. PMID 23008835 DOI: 10.1039/C2Cp42201H |
0.35 |
|
| 2012 |
Sillar K, Sauer J. Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks: the effect of lateral interactions for methane/CPO-27-Mg. Journal of the American Chemical Society. 134: 18354-65. PMID 22970649 DOI: 10.1021/Ja307076T |
0.365 |
|
| 2012 |
Yang B, Kaden WE, Yu X, Boscoboinik JA, Martynova Y, Lichtenstein L, Heyde M, Sterrer M, Włodarczyk R, Sierka M, Sauer J, Shaikhutdinov S, Freund HJ. Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra. Physical Chemistry Chemical Physics : Pccp. 14: 11344-51. PMID 22797775 DOI: 10.1039/C2Cp41355H |
0.315 |
|
| 2012 |
Matanovi? I, Belof JL, Space B, Sillar K, Sauer J, Eckert J, Ba?i? Z. Hydrogen adsorbed in a metal organic framework-5: coupled translation-rotation eigenstates from quantum five-dimensional calculations. The Journal of Chemical Physics. 137: 014701. PMID 22779674 DOI: 10.1063/1.4730906 |
0.374 |
|
| 2012 |
Boscoboinik JA, Yu X, Yang B, Fischer FD, Włodarczyk R, Sierka M, Shaikhutdinov S, Sauer J, Freund HJ. Modeling zeolites with metal-supported two-dimensional aluminosilicate films. Angewandte Chemie (International Ed. in English). 51: 6005-8. PMID 22539337 DOI: 10.1002/Anie.201201319 |
0.336 |
|
| 2012 |
Asmis KR, Wende T, Brümmer M, Gause O, Santambrogio G, Stanca-Kaposta EC, Döbler J, Niedziela A, Sauer J. Structural variability in transition metal oxide clusters: gas phase vibrational spectroscopy of V3O(6-8)+. Physical Chemistry Chemical Physics : Pccp. 14: 9377-88. PMID 22499393 DOI: 10.1039/C2Cp40245A |
0.361 |
|
| 2012 |
Yang B, Pan Y, Lin X, Nilius N, Freund HJ, Hulot C, Giraud A, Blechert S, Tosoni S, Sauer J. Stabilizing gold adatoms by thiophenyl derivatives: a possible route toward metal redispersion. Journal of the American Chemical Society. 134: 11161-7. PMID 22409606 DOI: 10.1021/Ja300304S |
0.371 |
|
| 2012 |
Haertelt M, Fielicke A, Meijer G, Kwapien K, Sierka M, Sauer J. Structure determination of neutral MgO clusters--hexagonal nanotubes and cages. Physical Chemistry Chemical Physics : Pccp. 14: 2849-56. PMID 22252227 DOI: 10.1039/C2Cp23432G |
0.336 |
|
| 2012 |
Włodarczyk R, Sierka M, Sauer J, Löffler D, Uhlrich JJ, Yu X, Yang B, Groot IMN, Shaikhutdinov S, Freund HJ. Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085403 |
0.329 |
|
| 2012 |
Window A, Hentz A, Sheppard D, Parkinson G, Woodruff D, Unterberger W, Noakes T, Bailey P, Ganduglia-Pirovano M, Sauer J. The structure of epitaxial V2O3 films and their surfaces: A medium energy ion scattering study Surface Science. 606: 1716-1727. DOI: 10.1016/J.Susc.2012.07.015 |
0.31 |
|
| 2012 |
Schüller A, Blauth D, Seifert J, Busch M, Winter H, Gärtner K, Włodarczyk R, Sauer J, Sierka M. Fast atom diffraction during grazing scattering from a MgO(001) surface Surface Science. 606: 161-173. DOI: 10.1016/J.Susc.2011.09.004 |
0.347 |
|
| 2012 |
Beck B, Harth M, Hamilton NG, Carrero C, Uhlrich JJ, Trunschke A, Shaikhutdinov S, Schubert H, Freund HJ, Schlögl R, Sauer J, Schomäcker R. Partial oxidation of ethanol on vanadia catalysts on supporting oxides with different redox properties compared to propane Journal of Catalysis. 296: 120-131. DOI: 10.1016/J.Jcat.2012.09.008 |
0.338 |
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| 2011 |
Burow AM, Wende T, Sierka M, Włodarczyk R, Sauer J, Claes P, Jiang L, Meijer G, Lievens P, Asmis KR. Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters. Physical Chemistry Chemical Physics : Pccp. 13: 19393-400. PMID 21971177 DOI: 10.1039/C1Cp22129A |
0.354 |
|
| 2011 |
Tonigold M, Lu Y, Mavrandonakis A, Puls A, Staudt R, Möllmer J, Sauer J, Volkmer D. Pyrazolate-based cobalt(II)-containing metal-organic frameworks in heterogeneous catalytic oxidation reactions: elucidating the role of entatic states for biomimetic oxidation processes. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8671-95. PMID 21688331 DOI: 10.1002/Chem.201003173 |
0.33 |
|
| 2011 |
Jiang L, Wende T, Claes P, Bhattacharyya S, Sierka M, Meijer G, Lievens P, Sauer J, Asmis KR. Electron distribution in partially reduced mixed metal oxide systems: infrared spectroscopy of CemVnOo(+) gas-phase clusters. The Journal of Physical Chemistry. A. 115: 11187-92. PMID 21539343 DOI: 10.1021/Jp203276G |
0.371 |
|
| 2011 |
Unterberger W, Lerotholi TJ, Kröger EA, Knight MJ, Duncan DA, Kreikemeyer-Lorenzo D, Hogan KA, Jackson DC, Włodarczyk R, Sierka M, Sauer J, Woodruff DP. Local hydroxyl adsorption geometry on TiO2(110) Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.115461 |
0.38 |
|
| 2011 |
Tosoni S, Boese AD, Sauer J. Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface The Journal of Physical Chemistry C. 115: 24871-24879. DOI: 10.1021/Jp2083538 |
0.31 |
|
| 2011 |
Cheng L, Curtiss LA, Assary RS, Greeley J, Kerber T, Sauer J. Adsorption and diffusion of fructose in zeolite HZSM-5: Selection of models and methods for computational studies Journal of Physical Chemistry C. 115: 21785-21790. DOI: 10.1021/Jp2062018 |
0.361 |
|
| 2011 |
Valenzano L, Civalleri B, Sillar K, Sauer J. Heats of adsorption of CO and CO2 in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn) Journal of Physical Chemistry C. 115: 21777-21784. DOI: 10.1021/Jp205869K |
0.351 |
|
| 2011 |
Guo CS, Hermann K, Hävecker M, Thielemann JP, Kube P, Gregoriades LJ, Trunschke A, Sauer J, Schlögl R. Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment The Journal of Physical Chemistry C. 115: 15449-15458. DOI: 10.1021/Jp2034642 |
0.362 |
|
| 2011 |
Włodarczyk R, Sierka M, Kwapień K, Sauer J, Carrasco E, Aumer A, Gomes JF, Sterrer M, Freund H. Structures of the Ordered Water Monolayer on MgO(001) The Journal of Physical Chemistry C. 115: 6764-6774. DOI: 10.1021/Jp200112C |
0.372 |
|
| 2011 |
Popa C, Ganduglia-Pirovano MV, Sauer J. Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface The Journal of Physical Chemistry C. 115: 7399-7410. DOI: 10.1021/Jp108185Y |
0.354 |
|
| 2011 |
Specht U, Busch M, Seifert J, Winter H, Gärtner K, Włodarczyk R, Sierka M, Sauer J. Classical and quantum mechanical rainbow-scattering of fast He atoms from a KCl(001) surface Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions With Materials and Atoms. 269: 799-803. DOI: 10.1016/J.Nimb.2010.12.052 |
0.311 |
|
| 2010 |
Löffler D, Uhlrich JJ, Baron M, Yang B, Yu X, Lichtenstein L, Heinke L, Büchner C, Heyde M, Shaikhutdinov S, Freund HJ, W?odarczyk R, Sierka M, Sauer J. Growth and structure of crystalline silica sheet on Ru(0001). Physical Review Letters. 105: 146104. PMID 21230849 DOI: 10.1103/Physrevlett.105.146104 |
0.318 |
|
| 2010 |
Tosoni S, Sauer J. Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001). Physical Chemistry Chemical Physics : Pccp. 12: 14330-40. PMID 20886145 DOI: 10.1039/C0Cp01261K |
0.381 |
|
| 2010 |
Götz K, Meier F, Gatti C, Burow AM, Sierka M, Sauer J, Kaupp M. Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal. Journal of Computational Chemistry. 31: 2568-76. PMID 20740555 DOI: 10.1002/Jcc.21548 |
0.312 |
|
| 2010 |
Hansen N, Kerber T, Sauer J, Bell AT, Keil FJ. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study. Journal of the American Chemical Society. 132: 11525-38. PMID 20677757 DOI: 10.1021/Ja102261M |
0.401 |
|
| 2010 |
Tuma C, Kerber T, Sauer J. The tert-butyl cation in H-zeolites: deprotonation to isobutene and conversion into surface alkoxides. Angewandte Chemie (International Ed. in English). 49: 4678-80. PMID 20491099 DOI: 10.1002/Anie.200907015 |
0.301 |
|
| 2010 |
Schröder D, Roithová J, Alikhani E, Kwapien K, Sauer J. Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cation. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 4110-9. PMID 20187038 DOI: 10.1002/Chem.200902373 |
0.306 |
|
| 2010 |
Ganduglia-Pirovano MV, Popa C, Sauer J, Abbott H, Uhl A, Baron M, Stacchiola D, Bondarchuk O, Shaikhutdinov S, Freund HJ. Role of ceria in oxidative dehydrogenation on supported vanadia catalysts. Journal of the American Chemical Society. 132: 2345-9. PMID 20121129 DOI: 10.1021/Ja910574H |
0.326 |
|
| 2010 |
Ma JG, Aksu Y, Gregoriades LJ, Sauer J, Driess M. Activation of C-H bonds mediated by Mo[triple bond]Mo moieties in heterobimetallic Zn/O/Mo clusters. Dalton Transactions (Cambridge, England : 2003). 103-6. PMID 20023939 DOI: 10.1039/B917585G |
0.316 |
|
| 2010 |
Seifert J, Schüller A, Winter H, Włodarczyk R, Sauer J, Sierka M. Diffraction of fast atoms during grazing scattering from the surface of an ultrathin silica film on Mo(112) Physical Review B. 82. DOI: 10.1103/Physrevb.82.035436 |
0.327 |
|
| 2010 |
Simon GH, König T, Rust H, Ganduglia-Pirovano MV, Sauer J, Heyde M, Freund H. Imaging of individual adatoms on oxide surfaces by dynamic force microscopy Physical Review B. 81. DOI: 10.1103/Physrevb.81.073411 |
0.318 |
|
| 2010 |
Nilius N, Ganduglia-Pirovano MV, Brázdová V, Kulawik M, Sauer J, Freund H. Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110) Physical Review B. 81. DOI: 10.1103/Physrevb.81.045422 |
0.337 |
|
| 2010 |
Brázdová V, Ganduglia-Pirovano MV, Sauer J. Vanadia Aggregates on an Ultrathin Aluminum Oxide Film on NiAl(110) Journal of Physical Chemistry C. 114: 4983-4994. DOI: 10.1021/Jp909349P |
0.335 |
|
| 2010 |
Gregoriades LJ, Döbler J, Sauer J. Oxidation of Methanol to Formaldehyde on Silica-Supported Molybdena: Density Functional Theory Study on Models of Mononuclear Sites The Journal of Physical Chemistry C. 114: 2967-2979. DOI: 10.1021/Jp908609S |
0.341 |
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| 2010 |
Wende T, Döbler J, Jiang L, Claes P, Janssens E, Lievens P, Meijer G, Asmis KR, Sauer J. Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V4O10+ International Journal of Mass Spectrometry. 297: 102-106. DOI: 10.1016/J.Ijms.2010.06.033 |
0.36 |
|
| 2010 |
Kwapien K, Sierka M, Döbler J, Sauer J. Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)n]+ Clusters Studied by Density Functional Theory Chemcatchem. 2: 819-826. DOI: 10.1002/Cctc.201000118 |
0.329 |
|
| 2009 |
Vener MV, Sauer J. Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4-. Physical Chemistry Chemical Physics : Pccp. 7: 258-63. PMID 19785146 DOI: 10.1039/B412795A |
0.365 |
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| 2009 |
Sierka M, Döbler J, Sauer J, Zhai HJ, Wang LS. The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2410-3. PMID 19618425 DOI: 10.1002/Cphc.200900460 |
0.339 |
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| 2009 |
Rozanska X, Sauer J. Oxidative dehydrogenation of hydrocarbons by V3O7(+) compared to other vanadium oxide species. The Journal of Physical Chemistry. A. 113: 11586-94. PMID 19438201 DOI: 10.1021/Jp9005235 |
0.355 |
|
| 2009 |
Burow AM, Sierka M, Döbler J, Sauer J. Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method. The Journal of Chemical Physics. 130: 174710. PMID 19425801 DOI: 10.1063/1.3123527 |
0.327 |
|
| 2009 |
Göbke D, Romanyshyn Y, Guimond S, Sturm JM, Kuhlenbeck H, Döbler J, Reinhardt U, Ganduglia-Pirovano MV, Sauer J, Freund HJ. Formaldehyde formation on vanadium oxide surfaces V2O3(0001) and V2O5(001): how does the stable methoxy intermediate form? Angewandte Chemie (International Ed. in English). 48: 3695-8. PMID 19373806 DOI: 10.1002/Anie.200805618 |
0.347 |
|
| 2009 |
Vener MV, Rozanska X, Sauer J. Protonation of water clusters in the cavities of acidic zeolites: (H2O)n.H-chabazite, n = 1-4. Physical Chemistry Chemical Physics : Pccp. 11: 1702-12. PMID 19290341 DOI: 10.1039/B817905K |
0.345 |
|
| 2009 |
Ganduglia-Pirovano MV, Da Silva JL, Sauer J. Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111). Physical Review Letters. 102: 026101. PMID 19257295 DOI: 10.1103/Physrevlett.102.026101 |
0.331 |
|
| 2009 |
Sillar K, Hofmann A, Sauer J. Ab initio study of hydrogen adsorption in MOF-5. Journal of the American Chemical Society. 131: 4143-50. PMID 19253977 DOI: 10.1021/Ja8099079 |
0.398 |
|
| 2009 |
Svelle S, Tuma C, Rozanska X, Kerber T, Sauer J. Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers. Journal of the American Chemical Society. 131: 816-25. PMID 19099476 DOI: 10.1021/Ja807695P |
0.388 |
|
| 2009 |
Nilius N, Brázdová V, Ganduglia-Pirovano M, Simic-Milosevic V, Sauer J, Freund H. Nucleation of gold atoms on vanadyl-terminated V2O3(0001) New Journal of Physics. 11: 093007. DOI: 10.1088/1367-2630/11/9/093007 |
0.355 |
|
| 2009 |
Hofmann A, Ganduglia-Pirovano MV, Sauer J. Vanadia and Water Coadsorption on Tetragonal Zirconia Surfaces The Journal of Physical Chemistry C. 113: 18191-18203. DOI: 10.1021/Jp902755E |
0.321 |
|
| 2009 |
Todorova TK, Döbler J, Sierka M, Sauer J. Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from Density Functional Theory The Journal of Physical Chemistry C. 113: 8336-8342. DOI: 10.1021/Jp811387Z |
0.376 |
|
| 2009 |
Dědeček J, Sklenak S, Li C, Wichterlová B, Gábová V, Brus J, Sierka M, Sauer J. 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 The Journal of Physical Chemistry C. 113: 1447-1458. DOI: 10.1021/Jp8068333 |
0.314 |
|
| 2008 |
Fortrie R, Todorova TK, Ganduglia-Pirovano MV, Sauer J. Nonuniform temperature dependence of the reactivity of disordered VO(x)/kappa-Al2O3(001) surfaces: a density functional theory based Monte Carlo study. The Journal of Chemical Physics. 129: 224710. PMID 19071942 DOI: 10.1063/1.3021290 |
0.362 |
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| 2008 |
Santambrogio G, Janssens E, Li S, Siebert T, Meijer G, Asmis KR, Döbler J, Sierka M, Sauer J. Identification of conical structures in small aluminum oxide clusters: infrared spectroscopy of (Al2O3)1-4(AlO)+. Journal of the American Chemical Society. 130: 15143-9. PMID 18855393 DOI: 10.1021/Ja805216E |
0.361 |
|
| 2008 |
Kerber T, Sierka M, Sauer J. Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory. Journal of Computational Chemistry. 29: 2088-97. PMID 18629806 DOI: 10.1002/Jcc.21069 |
0.394 |
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| 2008 |
Santambrogio G, Brümmer M, Wöste L, Döbler J, Sierka M, Sauer J, Meijer G, Asmis KR. Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions. Physical Chemistry Chemical Physics : Pccp. 10: 3992-4005. PMID 18597013 DOI: 10.1039/B803492C |
0.37 |
|
| 2008 |
Ohde C, Brandt M, Limberg C, Döbler J, Ziemer B, Sauer J. V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium complexes and their properties. Dalton Transactions (Cambridge, England : 2003). 326-31. PMID 18411841 DOI: 10.1039/B714933F |
0.353 |
|
| 2008 |
Nilius N, Ganduglia-Pirovano MV, Brázdová V, Kulawik M, Sauer J, Freund HJ. Counting electrons transferred through a thin alumina film into Au chains. Physical Review Letters. 100: 096802. PMID 18352741 DOI: 10.1103/Physrevlett.100.096802 |
0.377 |
|
| 2008 |
De Moor BA, Reyniers M, Sierka M, Sauer J, Marin GB. Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations The Journal of Physical Chemistry C. 112: 11796-11812. DOI: 10.1021/Jp711109M |
0.381 |
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| 2008 |
Sklenak S, Dědeček J, Li C, Gao F, Jansang B, Sauer J. Local geometry of AlO4− and SiO4 tetrahedra in the silicone rich chabazite. A combined high resolution NMR and QM/MM study Studies in Surface Science and Catalysis. 174: 729-732. DOI: 10.1016/S0167-2991(08)80300-X |
0.301 |
|
| 2008 |
Kaya S, Weissenrieder J, Stacchiola D, Todorova TK, Sierka M, Sauer J, Shaikhutdinov S, Freund HJ. Formation of one-dimensional molybdenum oxide on Mo(1 1 2) Surface Science. 602: 3338-3342. DOI: 10.1016/J.Susc.2008.09.010 |
0.355 |
|
| 2008 |
ROZANSKA X, KONDRATENKO E, SAUER J. Oxidative dehydrogenation of propane: Differences between N2O and O2 in the reoxidation of reduced vanadia sites and consequences for selectivity Journal of Catalysis. 256: 84-94. DOI: 10.1016/J.Jcat.2008.03.002 |
0.304 |
|
| 2008 |
Romanyshyn Y, Guimond S, Kuhlenbeck H, Kaya S, Blum RP, Niehus H, Shaikhutdinov S, Simic-Milosevic V, Nilius N, Freund H, Ganduglia-Pirovano MV, Fortrie R, Döbler J, Sauer J. Selectivity in Methanol Oxidation as Studied on Model Systems Involving Vanadium Oxides Topics in Catalysis. 50: 106-115. DOI: 10.1007/S11244-008-9114-Z |
0.323 |
|
| 2008 |
Rozanska X, Sauer J. Oxidative conversion of C1-C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy International Journal of Quantum Chemistry. 108: 2223-2229. DOI: 10.1002/Qua.21737 |
0.381 |
|
| 2007 |
Tosoni S, Tuma C, Sauer J, Civalleri B, Ugliengo P. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case. The Journal of Chemical Physics. 127: 154102. PMID 17949127 DOI: 10.1063/1.2790019 |
0.349 |
|
| 2007 |
Zhai HJ, Döbler J, Sauer J, Wang LS. Probing the electronic structure of early transition-metal oxide clusters: polyhedral cages of (V2O5)n(-) (n = 2-4) and (M2O5(2)(-) (M = Nb, Ta). Journal of the American Chemical Society. 129: 13270-6. PMID 17924630 DOI: 10.1021/Ja0750874 |
0.332 |
|
| 2007 |
Breitkopf C, Papp H, Li X, Olindo R, Lercher JA, Lloyd R, Wrabetz S, Jentoft FC, Meinel K, Förster S, Schindler KM, Neddermeyer H, Widdra W, Hofmann A, Sauer J. Activation and isomerization of n-butane on sulfated zirconia model systems--an integrated study across the materials and pressure gaps. Physical Chemistry Chemical Physics : Pccp. 9: 3600-18. PMID 17612725 DOI: 10.1039/B701854A |
0.352 |
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| 2007 |
Feyel S, Schwarz H, Schröder D, Daniel C, Hartl H, Döbler J, Sauer J, Santambrogio G, Wöste L, Asmis KR. Gas-phase infrared photodissociation spectroscopy of tetravanadiumoxo and oxo-methoxo cluster anions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1640-7. PMID 17607689 DOI: 10.1002/Cphc.200700255 |
0.325 |
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| 2007 |
Sierka M, Todorova TK, Sauer J, Kaya S, Stacchiola D, Weissenrieder J, Shaikhutdinov S, Freund HJ. Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment. The Journal of Chemical Physics. 126: 234710. PMID 17600438 DOI: 10.1063/1.2743427 |
0.312 |
|
| 2007 |
Asmis KR, Sauer J. Mass-selective vibrational spectroscopy of vanadium oxide cluster ions. Mass Spectrometry Reviews. 26: 542-62. PMID 17523146 DOI: 10.1002/Mas.20136 |
0.311 |
|
| 2007 |
Da Silva JLF, Ganduglia-Pirovano MV, Sauer J. Formation of the cerium orthovanadateCeVO4:DFT+Ustudy Physical Review B. 76. DOI: 10.1103/Physrevb.76.125117 |
0.344 |
|
| 2007 |
Silva JLFD, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G. Hybrid functionals applied to rare-earth oxides: The example of ceria Physical Review B. 75: 45121. DOI: 10.1103/Physrevb.75.045121 |
0.339 |
|
| 2007 |
Rozanska X, Fortrie R, Sauer J. Oxidative Dehydrogenation of Propane by Monomeric Vanadium Oxide Sites on Silica Support The Journal of Physical Chemistry C. 111: 6041-6050. DOI: 10.1021/Jp071409E |
0.354 |
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| 2007 |
Todorova TK, Ganduglia-Pirovano MV, Sauer J. Vanadium Oxides on Aluminum Oxide Supports. 3. Metastable κ-Al2O3(001) Compared to α-Al2O3(0001) The Journal of Physical Chemistry C. 111: 5141-5153. DOI: 10.1021/Jp067137H |
0.38 |
|
| 2007 |
Nachtigall P, Sauer J. Chapter 20 Applications of quantum chemical methods in zeolite science Studies in Surface Science and Catalysis. 168: 701-736. DOI: 10.1016/S0167-2991(07)80808-1 |
0.357 |
|
| 2007 |
Kaya S, Baron M, Stacchiola D, Weissenrieder J, Shaikhutdinov S, Todorova TK, Sierka M, Sauer J, Freund HJ. On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(1 1 2) Surface Science. 601: 4849-4861. DOI: 10.1016/J.Susc.2007.07.030 |
0.305 |
|
| 2007 |
Ganduglia-Pirovano MV, Hofmann A, Sauer J. Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges Surface Science Reports. 62: 219-270. DOI: 10.1016/J.Surfrep.2007.03.002 |
0.329 |
|
| 2007 |
Sauer J. Structure and Reactivity of Solid Catalysts : Quantum Chemical Approach Studies in Surface Science and Catalysis. 172: 19-26. DOI: 10.1016/B978-0-444-53202-2.50003-8 |
0.321 |
|
| 2006 |
Tuma C, Sauer J. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite. Physical Chemistry Chemical Physics : Pccp. 8: 3955-65. PMID 17028686 DOI: 10.1039/B608262A |
0.418 |
|
| 2006 |
Janssens E, Santambrogio G, Brümmer M, Wöste L, Lievens P, Sauer J, Meijer G, Asmis KR. Isomorphous substitution in bimetallic oxide clusters. Physical Review Letters. 96: 233401. PMID 16803378 DOI: 10.1103/Physrevlett.96.233401 |
0.345 |
|
| 2006 |
Meinel K, Hofmann A, Förster S, Kulla R, Schindler KM, Neddermeyer H, Sauer J, Widdra W. Interaction of SO3 with c-ZrO2(111) films on Pt(111). Physical Chemistry Chemical Physics : Pccp. 8: 1593-600. PMID 16633644 DOI: 10.1039/B516190H |
0.345 |
|
| 2006 |
Pykavy M, Van Wullen C, Sauer J. Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies. The Journal of Chemical Physics. 120: 4207-15. PMID 15268587 DOI: 10.1063/1.1643891 |
0.344 |
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| 2006 |
Todorova TK, Sierka M, Sauer J, Kaya S, Weissenrieder J, Lu J, Gao H, Shaikhutdinov S, Freund H. Erratum: Atomic structure of a thin silica film on aMo(112)substrate: A combined experimental and theoretical study [Phys. Rev. B73, 165414 (2006)] Physical Review B. 73. DOI: 10.1103/Physrevb.73.249902 |
0.34 |
|
| 2006 |
Todorova TK, Sierka M, Sauer J, Kaya S, Weissenrieder J, Lu J, Gao H, Shaikhutdinov S, Freund H. Atomic structure of a thin silica film on aMo(112)substrate: A combined experimental and theoretical study Physical Review B. 73. DOI: 10.1103/Physrevb.73.165414 |
0.339 |
|
| 2006 |
Lu J, Kaya S, Weissenrieder J, Todorova T, Sierka M, Sauer J, Gao H, Shaikhutdinov S, Freund H. Formation of one-dimensional crystalline silica on a metal substrate Surface Science. 600: L164-L168. DOI: 10.1016/J.Susc.2006.04.039 |
0.303 |
|
| 2006 |
Haija MA, Guimond S, Romanyshyn Y, Uhl A, Kuhlenbeck H, Todorova T, Ganduglia-Pirovano M, Döbler J, Sauer J, Freund H. Low temperature adsorption of oxygen on reduced V2O3(0001) surfaces Surface Science. 600: 1497-1503. DOI: 10.1016/J.Susc.2006.02.003 |
0.377 |
|
| 2006 |
Sierka M, Todorova TK, Kaya S, Stacchiola D, Weissenrieder J, Lu J, Gao H, Shaikhutdinov S, Freund HJ, Sauer J. Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(1 1 2) surface Chemical Physics Letters. 424: 115-119. DOI: 10.1016/J.Cplett.2006.04.072 |
0.34 |
|
| 2006 |
Guimond S, Abu Haija M, Kaya S, Lu J, Weissenrieder J, Shaikhutdinov S, Kuhlenbeck H, Freund H, Döbler J, Sauer J. Vanadium oxide surfaces and supported vanadium oxide nanoparticles Topics in Catalysis. 38: 117-125. DOI: 10.1007/S11244-006-0076-8 |
0.335 |
|
| 2005 |
Solans-Monfort X, Sodupe M, Branchadell V, Sauer J, Orlando R, Ugliengo P. Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations. The Journal of Physical Chemistry. B. 109: 3539-45. PMID 16851391 DOI: 10.1021/Jp045531E |
0.396 |
|
| 2005 |
Brázdová V, Ganduglia-Pirovano MV, Sauer J. Crystal structure and vibrational spectra of AlVO4. A DFT study. The Journal of Physical Chemistry. B. 109: 394-400. PMID 16851028 DOI: 10.1021/Jp046055V |
0.372 |
|
| 2005 |
Ganduglia-Pirovano MV, Sauer J. Reduction of the (001) surface of gamma-V2O5 compared to alpha-V2O5. The Journal of Physical Chemistry. B. 109: 374-80. PMID 16851025 DOI: 10.1021/Jp046233K |
0.317 |
|
| 2005 |
Brázdová V, Ganduglia-Pirovano MV, Sauer J. Vanadium oxides on aluminum oxide supports. 2. Structure, vibrational properties, and reducibility of V2O5 clusters on alpha-Al2O3(0001). The Journal of Physical Chemistry. B. 109: 23532-42. PMID 16375328 DOI: 10.1021/Jp0539167 |
0.384 |
|
| 2005 |
Todorova TK, Ganduglia-Pirovano MV, Sauer J. Vanadium oxides on aluminum oxide supports. 1. Surface termination and reducibility of vanadia films on alpha-Al2O3(0001). The Journal of Physical Chemistry. B. 109: 23523-31. PMID 16375327 DOI: 10.1021/Jp053899L |
0.34 |
|
| 2005 |
Li X, Nagaoka K, Simon LJ, Olindo R, Lercher JA, Hofmann A, Sauer J. Oxidative activation of n-butane on sulfated zirconia. Journal of the American Chemical Society. 127: 16159-66. PMID 16287304 DOI: 10.1021/Ja054126D |
0.34 |
|
| 2005 |
Weissenrieder J, Kaya S, Lu JL, Gao HJ, Shaikhutdinov S, Freund HJ, Sierka M, Todorova TK, Sauer J. Atomic structure of a thin silica film on a Mo(112) substrate: a two-dimensional network of SiO4 tetrahedra. Physical Review Letters. 95: 076103. PMID 16196802 DOI: 10.1103/Physrevlett.95.076103 |
0.325 |
|
| 2005 |
Döbler J, Pritzsche M, Sauer J. Oxidation of methanol to formaldehyde on supported vanadium oxide catalysts compared to gas phase molecules. Journal of the American Chemical Society. 127: 10861-8. PMID 16076191 DOI: 10.1021/Ja051720E |
0.374 |
|
| 2005 |
Sauer J, Döbler J. Gas-phase infrared spectrum of the protonated water dimer: molecular dynamics simulation and accuracy of the potential energy surface. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1706-10. PMID 16007709 DOI: 10.1002/Cphc.200500075 |
0.31 |
|
| 2005 |
NIEMINEN V, SIERKA M, MURZIN D, SAUER J. Stabilities of C3–C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study Journal of Catalysis. 231: 393-404. DOI: 10.1016/J.Jcat.2005.01.035 |
0.383 |
|
| 2004 |
Sauer J, Dobler J. Structure and reactivity of V(2)O(5): bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions. Dalton Transactions (Cambridge, England : 2003). 3116-21. PMID 15452641 DOI: 10.1039/B402873B |
0.383 |
|
| 2004 |
Solans-Monfort X, Branchadell V, Sodupe M, Sierka M, Sauer J. Electron hole formation in acidic zeolite catalysts. The Journal of Chemical Physics. 121: 6034-41. PMID 15367032 DOI: 10.1063/1.1781122 |
0.363 |
|
| 2004 |
Thieuleux C, Quadrelli EA, Basset JM, Döbler J, Sauer J. Methane activation by silica-supported Zr(IV) hydrides: the dihydride [(triple bond)SiO)2ZrH2] is much faster than the monohydride [(triple bond)SiO)3ZrH]. Chemical Communications (Cambridge, England). 1729-31. PMID 15278158 DOI: 10.1039/B404749D |
0.301 |
|
| 2004 |
Asmis KR, Meijer G, Brümmer M, Kaposta C, Santambrogio G, Wöste L, Sauer J. Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations. The Journal of Chemical Physics. 120: 6461-70. PMID 15267535 DOI: 10.1063/1.1650833 |
0.346 |
|
| 2004 |
Schröder D, Loos J, Engeser M, Schwarz H, Jankowiak HC, Berger R, Thissen R, Dutuit O, Döbler J, Sauer J. Ion chemistry of OV(OCH3)3 in the gas phase: molecular cations and anions and their primary fragmentations. Inorganic Chemistry. 43: 1976-85. PMID 15018519 DOI: 10.1021/Ic030264X |
0.33 |
|
| 2004 |
Brázdová V, Ganduglia-Pirovano MV, Sauer J. Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates Physical Review B. 69. DOI: 10.1103/Physrevb.69.165420 |
0.394 |
|
| 2004 |
Hofmann A, Sauer J. Surface Structure of Hydroxylated and Sulfated Zirconia. A Periodic Density-Functional Study† The Journal of Physical Chemistry B. 108: 14652-14662. DOI: 10.1021/Jp049220F |
0.353 |
|
| 2004 |
Magg N, Immaraporn B, Giorgi JB, Schroeder T, Bäumer M, Döbler J, Wu Z, Kondratenko E, Cherian M, Baerns M, Stair PC, Sauer J, Freund HJ. Vibrational spectra of alumina- and silica-supported vanadia revisited: An experimental and theoretical model catalyst study Journal of Catalysis. 226: 88-100. DOI: 10.1016/J.Jcat.2004.04.021 |
0.351 |
|
| 2004 |
Tuma C, Sauer J. A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites Chemical Physics Letters. 387: 388-394. DOI: 10.1016/J.Cplett.2004.02.056 |
0.401 |
|
| 2004 |
Lillehaug S, Børve KJ, Sierka M, Sauer J. Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. part I. C—H activation by σ-bond metathesis† Journal of Physical Organic Chemistry. 17: 990-1006. DOI: 10.1002/Poc.842 |
0.367 |
|
| 2002 |
Hübner O, Sauer J. Structure and thermochemistry of Fe2S2−/0/+gas phase clusters and their fragments. B3LYP calculations Phys. Chem. Chem. Phys.. 4: 5234-5243. DOI: 10.1039/B207188F |
0.368 |
|
| 2002 |
Franke ME, Sierka M, Simon U, Sauer J. Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations Physical Chemistry Chemical Physics. 4: 5207-5216. DOI: 10.1039/B205426D |
0.357 |
|
| 2002 |
Clark LA, Sierka M, Sauer J. Relative stability of alkoxides and carbocations in zeolites. QM/MM embedding and QM calculations applying periodic boundary conditions Studies in Surface Science and Catalysis. 142: 643-649. DOI: 10.1016/S0167-2991(02)80084-2 |
0.307 |
|
| 2001 |
Vener MV, Kühn O, Sauer J. The infrared spectrum of the O⋯H⋯O fragment of H[sub 5]O[sub 2][sup +]: Ab initio classical molecular dynamics and quantum 4D model calculations The Journal of Chemical Physics. 114: 240. DOI: 10.1063/1.1330748 |
0.397 |
|
| 2001 |
Vener MV, Sauer J. Vibrational spectra of the methanol tetramer in the OH stretch region. Two cyclic isomers and concerted proton tunneling The Journal of Chemical Physics. 114: 2623-2628. DOI: 10.1063/1.1319647 |
0.354 |
|
| 2001 |
Vyboishchikov SF, Sauer J. (V2O5)nGas-Phase Clusters (n= 1−12) Compared to V2O5Crystal: DFT Calculations The Journal of Physical Chemistry A. 105: 8588-8598. DOI: 10.1021/Jp012294W |
0.367 |
|
| 2001 |
Sierka M, Sauer J. Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations The Journal of Physical Chemistry B. 105: 1603-1613. DOI: 10.1021/Jp004081X |
0.372 |
|
| 2000 |
Franke M, Sierka M, Sauer J, Simon U. A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5 Mrs Proceedings. 658. DOI: 10.1557/Proc-658-Gg7.4 |
0.377 |
|
| 2000 |
Sierka M, Sauer J. Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach The Journal of Chemical Physics. 112: 6983-6996. DOI: 10.1063/1.481296 |
0.341 |
|
| 2000 |
Windiks R, Sauer J. Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations The Journal of Chemical Physics. 113: 5466. DOI: 10.1063/1.1290006 |
0.332 |
|
| 2000 |
Ricchiardi G, de Man A, Sauer J. The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study Physical Chemistry Chemical Physics. 2: 2195-2204. DOI: 10.1039/A909617E |
0.684 |
|
| 2000 |
Maiti A, Sierka M, Andzelm J, Golab J, Sauer J. Combined Quantum Mechanics: Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler−Natta Catalysts The Journal of Physical Chemistry A. 104: 10932-10938. DOI: 10.1021/Jp002056L |
0.347 |
|
| 2000 |
Vyboishchikov SF, Sauer J. Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations The Journal of Physical Chemistry A. 104: 10913-10922. DOI: 10.1021/Jp001936X |
0.341 |
|
| 2000 |
Bull LM, Bussemer B, Anupõld T, Reinhold A, Samoson A, Sauer J, Cheetham AK, Dupree R. A high-resolution 17O and 29Si NMR study of zeolite siliceous ferrierite and ab initio calculations of NMR parameters Journal of the American Chemical Society. 122: 4948-4958. DOI: 10.1021/Ja993339Y |
0.351 |
|
| 2000 |
Haase F, Sauer J. Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure Microporous and Mesoporous Materials. 35: 379-385. DOI: 10.1016/S1387-1811(99)00235-8 |
0.375 |
|
| 2000 |
Sprengard R, Binder K, Brändle M, Fotheringham U, Sauer J, Pannhorst W. On the interpretation of the experimental Raman spectrum of β-eucryptite LiAlSiO4 from atomistic computer modeling Journal of Non-Crystalline Solids. 274: 264-270. DOI: 10.1016/S0022-3093(00)00218-0 |
0.312 |
|
| 1999 |
Ricchiardi G, Sauer J. Influence of Ti Substitution on the29Si NMR Spectra of Silicalite. A Computational Study Zeitschrift FüR Physikalische Chemie. 209: 21-32. DOI: 10.1524/Zpch.1999.209.Part_1.021 |
0.619 |
|
| 1999 |
Windiks R, Sauer J. Sodium doped sodium sodalite: magnetic coupling between F centers and hyperfine interactions with framework atoms Physical Chemistry Chemical Physics. 1: 4505. DOI: 10.1039/A904305E |
0.325 |
|
| 1999 |
Vener M, Sauer J. Quantum anharmonic frequencies of the O⋯ H⋯ O fragment of the H5O2+ ion: a model three-dimensional study Chemical Physics Letters. 312: 591-597. DOI: 10.1016/S0009-2614(99)00979-3 |
0.345 |
|
| 1999 |
Sauer J, Eichler U, Meier U, Schäfer A, von Arnim M, Ahlrichs R. Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology Chemical Physics Letters. 308: 147-154. DOI: 10.1016/S0009-2614(99)00565-5 |
0.43 |
|
| 1999 |
Sauer J, Eichler U, Meier U, Schäfer A, Von Arnim M, Ahlrichs R. Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology Chemical Physics Letters. 308: 147-154. DOI: 10.1016/S0009-2614(99)00565-5 |
0.562 |
|
| 1998 |
Sauer J, Schröder K, Termath V. Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate Catalysts: A Combined Quantum Mechanics-Interatomic Potential Function Study Collection of Czechoslovak Chemical Communications. 63: 1394-1408. DOI: 10.1135/Cccc19981394 |
0.385 |
|
| 1998 |
Brändle M, Sauer J, Dovesi R, Harrison NM. Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite The Journal of Chemical Physics. 109: 10379-10389. DOI: 10.1063/1.477693 |
0.389 |
|
| 1998 |
Sierka M, Eichler U, Datka J, Sauer J. Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites due to Aluminum Content and Framework Structure The Journal of Physical Chemistry B. 102: 6397-6404. DOI: 10.1021/Jp981670I |
0.384 |
|
| 1998 |
Haase F, Sauer J. The Surface Structure of Sulfated Zirconia: Periodic ab Initio Study of Sulfuric Acid Adsorbed on ZrO2(101) and ZrO2(001) Journal of the American Chemical Society. 120: 13503-13512. DOI: 10.1021/Ja9825534 |
0.389 |
|
| 1998 |
Termath V, Haase F, Sauer J, Hutter J, Parrinello M. Understanding the Nature of Water Bound to Solid Acid Surfaces. Ab Initio Simulation on HSAPO-34 Journal of the American Chemical Society. 120: 8512-8516. DOI: 10.1021/Ja981549P |
0.479 |
|
| 1998 |
Rodriguez-Santiago L, Sierka M, Branchadell V, Sodupe M, Sauer J. Coordination of Cu+Ions to Zeolite Frameworks Strongly Enhances Their Ability To Bind NO2. An ab Initio Density Functional Study Journal of the American Chemical Society. 120: 1545-1551. DOI: 10.1021/Ja973196K |
0.341 |
|
| 1998 |
Brändle M, Sauer J. Acidity differences between inorganic solids induced by their framework structure. A combined quantum mechanics/molecular mechanics ab initio study on zeolites Journal of the American Chemical Society. 120: 1556-1570. DOI: 10.1021/Ja9729037 |
0.394 |
|
| 1998 |
Hübner O, Termath V, Berning A, Sauer J. A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS− Chemical Physics Letters. 294: 37-44. DOI: 10.1016/S0009-2614(98)00792-1 |
0.335 |
|
| 1997 |
Bussemer B, Schröder K, Sauer J. Ab initio predictions of zeolite structures and 29Si NMR chemical shifts Solid State Nuclear Magnetic Resonance. 9: 155-164. PMID 9477446 DOI: 10.1016/S0926-2040(97)00055-6 |
0.356 |
|
| 1997 |
TERMATH V, SAUER J. Ab initio molecular dynamics simulation of H5 O2+ and H7 O3+ gas phase clusters based on density functional theory Molecular Physics. 91: 963-975. DOI: 10.1080/002689797171076 |
0.375 |
|
| 1997 |
Eichler U, Brändle M, Sauer J. Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach† The Journal of Physical Chemistry B. 101: 10035-10050. DOI: 10.1021/Jp971779A |
0.381 |
|
| 1997 |
Brändle M, Sauer J. Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH3 on H-faujasite Journal of Molecular Catalysis a: Chemical. 119: 19-33. DOI: 10.1016/S1381-1169(96)00497-9 |
0.404 |
|
| 1997 |
Stein M, Sauer J. Formic acid tetramers: structure isomers in the gas phase Chemical Physics Letters. 267: 111-115. DOI: 10.1016/S0009-2614(97)00060-2 |
0.344 |
|
| 1997 |
Haase F, Sauer J, Hutter J. Ab initio molecular dynamics simulation of methanol adsorbed in chabazite Chemical Physics Letters. 266: 397-402. DOI: 10.1016/S0009-2614(97)00006-7 |
0.386 |
|
| 1997 |
Eichler U, K�lmel CM, Sauer J. Combiningab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs Journal of Computational Chemistry. 18: 463-477. DOI: 10.1002/(Sici)1096-987X(199703)18:4<463::Aid-Jcc2>3.0.Co;2-R |
0.314 |
|
| 1996 |
Jobic H, Tuel A, Krossner M, Sauer J. 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 The Journal of Physical Chemistry. 100: 19545-19550. DOI: 10.1021/Jp9619954 |
0.387 |
|
| 1996 |
Schröder K, Sauer J. Potential Functions for Silica and Zeolite Catalysts Based on ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates The Journal of Physical Chemistry. 100: 11043-11049. DOI: 10.1021/Jp953405S |
0.378 |
|
| 1996 |
de Man AJM, Sauer J. Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An ab Initio Study The Journal of Physical Chemistry. 100: 5025-5034. DOI: 10.1021/Jp952790I |
0.403 |
|
| 1996 |
Krossner M, Sauer J. Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes The Journal of Physical Chemistry. 100: 6199-6211. DOI: 10.1021/Jp952775D |
0.35 |
|
| 1996 |
Moravetski V, Hill J, Eichler U, Cheetham AK, Sauer J. 29Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects Journal of the American Chemical Society. 118: 13015-13020. DOI: 10.1021/Ja962506G |
0.338 |
|
| 1996 |
Termath V, Sauer J. Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations Chemical Physics Letters. 255: 187-194. DOI: 10.1016/0009-2614(96)00351-X |
0.339 |
|
| 1995 |
Hill J, Sauer J. Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates The Journal of Physical Chemistry. 99: 9536-9550. DOI: 10.1021/J100023A036 |
0.318 |
|
| 1995 |
Schröder K-, Sauer J. Ab initio derived shell model potential for modelling of zeolites Studies in Surface Science and Catalysis. 98: 244-245. DOI: 10.1016/S0167-2991(06)81174-2 |
0.339 |
|
| 1995 |
Hawse F, Sauer J. Ab initio study of the interaction of methanol with Brønsted acid sites of zeolites Studies in Surface Science and Catalysis. 98: 242-243. DOI: 10.1016/S0167-2991(06)81173-0 |
0.385 |
|
| 1995 |
Bleiber A, Sauer J. The vibrational frequency of the donor OH group in the H-bonded dimers of water, methanol and silanol. Ab initio calculations including anharmonicities Chemical Physics Letters. 238: 243-252. DOI: 10.1016/0009-2614(95)00393-I |
0.356 |
|
| 1994 |
Haase F, Sauer J. 1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Broensted Acid Sites of Zeolite Catalysts: Ab-Initio Calculations The Journal of Physical Chemistry. 98: 3083-3085. DOI: 10.1021/J100063A006 |
0.395 |
|
| 1994 |
Koller H, Engelhardt G, Kentgens APM, Sauer J. 23Na NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts The Journal of Physical Chemistry. 98: 1544-1551. DOI: 10.1021/J100057A004 |
0.318 |
|
| 1994 |
Hill JR, Sauer J. Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica The Journal of Physical Chemistry. 98: 1238-1244. DOI: 10.1021/J100055A032 |
0.362 |
|
| 1994 |
Sauer J. Structure and reactivity of zeolite catalysts: Atomistic modelling using ab initio techniques Studies in Surface Science and Catalysis. 84: 2039-2057. DOI: 10.1016/S0167-2991(08)63765-9 |
0.408 |
|
| 1994 |
Bär MR, Sauer J. Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension Chemical Physics Letters. 226: 405-412. DOI: 10.1016/0009-2614(94)00733-0 |
0.335 |
|
| 1994 |
Sauer J, Hill JR. The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface Chemical Physics Letters. 218: 333-337. DOI: 10.1016/0009-2614(94)00002-6 |
0.368 |
|
| 1993 |
Fleischer U, Kutzelnigg W, Bleiber A, Sauer J. Proton NMR chemical shift and intrinsic acidity of hydroxyl groups. Ab initio calculations on catalytically active sites and gas-phase molecules Journal of the American Chemical Society. 115: 7833-7838. DOI: 10.1021/Ja00070A032 |
0.338 |
|
| 1993 |
Schroeder KP, Sauer J. Preferred stability of aluminum-oxygen-silicon-oxygen-aluminum linkages in high-silica zeolite catalysts: theoretical predictions contrary to Dempsey's rule The Journal of Physical Chemistry. 97: 6579-6581. DOI: 10.1021/J100127A003 |
0.352 |
|
| 1992 |
Garrone E, Kazanskii VB, Kustov LM, Sauer J, Senchenya IN, Ugliengo P. Spectroscopic and ab initio study of the interaction of molecular hydrogen with the isolated silica hydroxyls and related systems The Journal of Physical Chemistry. 96: 1040-1045. DOI: 10.1021/J100182A007 |
0.37 |
|
| 1992 |
Schröder K, Sauer J, Leslie M, A.Catlow C. Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation study Zeolites. 12: 20-23. DOI: 10.1016/0144-2449(92)90004-9 |
0.309 |
|
| 1992 |
Schröder K, Sauer J, Leslie M, Richard C, Catlow A, Thomas JM. Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites) Chemical Physics Letters. 188: 320-325. DOI: 10.1016/0009-2614(92)90030-Q |
0.377 |
|
| 1992 |
Ugliengo P, Bleiber A, Garrone E, Sauer J, Ferrari A. Relative propensity of methanol and silanol towards hydrogen bond formation Chemical Physics Letters. 191: 537-547. DOI: 10.1016/0009-2614(92)85586-Y |
0.309 |
|
| 1991 |
Jörg-Rüdiger H, Sauer J, Ahlrichs R. Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol Molecular Physics. 73: 335-348. DOI: 10.1080/00268979100101231 |
0.534 |
|
| 1990 |
Sauer J, Ahlrichs R. Gas phase acidities and molecular geometries of H3SiOH, H 3COH, and H2O The Journal of Chemical Physics. 93: 2575-2583. DOI: 10.1063/1.458897 |
0.512 |
|
| 1990 |
Haase F, Sauer J, Kellö V. The beryllium atom—water molecule interaction A many-body perturbation theory study Chemical Physics Letters. 174: 19-24. DOI: 10.1016/0009-2614(90)85320-C |
0.378 |
|
| 1990 |
Sauer J, Horn H, Häser M, Ahlrichs R. Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study Chemical Physics Letters. 173: 26-32. DOI: 10.1016/0009-2614(90)85297-P |
0.591 |
|
| 1989 |
Sauer J. Quantum Chemical Studies of Zeolite Acidity Studies in Surface Science and Catalysis. 52: 73-90. DOI: 10.1016/S0167-2991(08)60515-7 |
0.36 |
|
| 1989 |
Sauer J. Acidic sites in heterogeneous catalysis: structure, properties and activity Journal of Molecular Catalysis. 54: 312-323. DOI: 10.1016/0304-5102(89)80149-X |
0.322 |
|
| 1989 |
Scholz G, Sauer J, Menz D. The HF-AlF3 gas-phase complex: An ab initio molecular orbital study Chemical Physics Letters. 156: 125-128. DOI: 10.1016/0009-2614(89)87095-2 |
0.366 |
|
| 1989 |
Ahlrichs R, Bär M, Häser M, Kölmel C, Sauer J. Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30 Chemical Physics Letters. 164: 199-204. DOI: 10.1016/0009-2614(89)85015-8 |
0.548 |
|
| 1989 |
Sauer J, Kölmel CM, Hill JR, Ahlrichs R. Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites Chemical Physics Letters. 164: 193-198. DOI: 10.1016/0009-2614(89)85014-6 |
0.583 |
|
| 1989 |
Sauer J. Book Review: Ab Initio Calculation of the Structures and Properties of Molecules. By C. E. Dykstra Angewandte Chemie International Edition in English. 28: 1404-1404. DOI: 10.1002/Anie.198914041 |
0.3 |
|
| 1988 |
Mix H, Sauer J, Schröder K, Merkel A. Vibrational properties of surface hydroxyls: Nonempirical model calculations including anharmonicities Collection of Czechoslovak Chemical Communications. 53: 2191-2202. DOI: 10.1135/Cccc19882191 |
0.382 |
|
| 1988 |
Sauer J, Schtrmer V. Factors Affecting the Acidity of Bronsted Surface Sites. An Analysis Based on Quantum Chemical Results Studies in Surface Science and Catalysis. 37: 323-332. DOI: 10.1016/S0167-2991(09)60610-8 |
0.348 |
|
| 1988 |
Sauer J, Bleiber A. Internal silanols in zeolites - inferences from quantum chemical calculations Catalysis Today. 3: 485-492. DOI: 10.1016/0920-5861(88)87032-9 |
0.355 |
|
| 1987 |
Sauer J. Molecular structure of orthosilicic acid, silanol, and H3SiOH.cntdot.AlH3 complex: models of surface hydroxyls in silica and zeolites The Journal of Physical Chemistry. 91: 2315-2319. DOI: 10.1021/J100293A021 |
0.371 |
|
| 1987 |
Sauer J, Kathan B, Ahlrichs R. The H2OMg van der waals complex - a theoretical study Chemical Physics. 113: 201-209. DOI: 10.1016/0301-0104(87)80148-9 |
0.564 |
|
| 1987 |
Haberlandt H, Sauer J, Pacchioni G. Transition metal atom-water complexes: A quantum chemical study including electron correlation Journal of Molecular Structure: Theochem. 149: 297-309. DOI: 10.1016/0166-1280(87)87029-X |
0.33 |
|
| 1987 |
Sauer J, Hobza P, Čärsky P, Zahradni'k R. Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2 Chemical Physics Letters. 134: 553-559. DOI: 10.1016/0009-2614(87)87192-0 |
0.49 |
|
| 1987 |
Hobza P, Schneider B, Sauer J, Čársky P, Zahradník R. MP4 Interaction energies and basis set superposition errors for the (H2)2dimer Chemical Physics Letters. 134: 418-422. DOI: 10.1016/0009-2614(87)87165-8 |
0.612 |
|
| 1984 |
Sauer J, Morgeneyer C, Schroeder KP. Transferable analytical potential based on nonempirical quantum chemical calculations (QPEN) for water-silica interactions The Journal of Physical Chemistry. 88: 6375-6383. DOI: 10.1021/J150669A064 |
0.349 |
|
| 1984 |
Mortier WJ, Sauer J, Lercher JA, Noller H. Bridging and terminal hydroxyls. A structural chemical and quantum chemical discussion The Journal of Physical Chemistry. 88: 905-912. DOI: 10.1021/J150649A016 |
0.313 |
|
| 1984 |
Sauer J, Haberlandt H, Schirmer W. Local Structure and Bonding in Zeolites by Means of Quantum Chemical Ab Initio Calculations: Metal Cations, Metal Atoms and Framework Modification Studies in Surface Science and Catalysis. 18: 313-320. DOI: 10.1016/S0167-2991(09)61167-8 |
0.345 |
|
| 1984 |
Sauer J, Schröder K. Transferability test of epen/2-type potential functions based on quantum-chemical interaction energies (QPEN) Chemical Physics Letters. 107: 530-534. DOI: 10.1016/S0009-2614(84)85151-9 |
0.351 |
|
| 1984 |
Sauer J, Hobza P. The minimal basis set MINI-1?powerful tool for calculating intermolecular interactions. II. Ionic complexes Theoretica Chimica Acta. 65: 291-302. DOI: 10.1007/Bf00548254 |
0.487 |
|
| 1984 |
Hobza P, Sauer J. Minimal basis set MINI-1 ? powerful tool for calculating of molecular interactions. I. Neutral complexes Theoretica Chimica Acta. 65: 279-290. DOI: 10.1007/Bf00548253 |
0.507 |
|
| 1984 |
Sauer J, Zahradník R. Quantum chemical studies on zeolites and silica International Journal of Quantum Chemistry. 26: 793-822. DOI: 10.1002/Qua.560260519 |
0.555 |
|
| 1983 |
Sauer J. Molecular structure of orthosilicic acid and importance of (p-d)π bonding. An ab initio molecular orbital study Chemical Physics Letters. 97: 275-278. DOI: 10.1016/0009-2614(83)80006-2 |
0.347 |
|
| 1982 |
Sauer J, Čársky P, Zahradník R. INDO/S calculations on simple silicon compounds and some silicon organic molecules Collection of Czechoslovak Chemical Communications. 47: 1149-1168. DOI: 10.1135/Cccc19821149 |
0.513 |
|
| 1982 |
Sauer J, Deininger D. Interaction of ethene, 2-methylpropene and benzene with the Na+ ion. II. Quantum chemical study of sorption complexes in faujasites Zeolites. 2: 114-120. DOI: 10.1016/S0144-2449(82)80011-0 |
0.353 |
|
| 1981 |
Hobza P, Sauer J, Morgeneyer C, Hurych J, Zahradnik R. Bonding ability of surface sites on silica and their effect on hydrogen bonds. A quantum-chemical and statistical thermodynamic treatment The Journal of Physical Chemistry. 85: 4061-4067. DOI: 10.1021/J150626A022 |
0.601 |
|
| 1980 |
Sauer J, Hobza P, Zahradnik R. Quantum chemical investigation of interaction sites in zeolites and silica The Journal of Physical Chemistry. 84: 3318-3326. DOI: 10.1021/J100461A036 |
0.585 |
|
| 1980 |
Scharfenberg P, Sauer J. Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study International Journal of Quantum Chemistry. 18: 1309-1337. DOI: 10.1002/Qua.560180514 |
0.312 |
|
| 1979 |
Sauer J, L̇urawski B. Molecular and electronic structure of disiloxane, an ab initio MO study Chemical Physics Letters. 65: 587-591. DOI: 10.1016/0009-2614(79)80297-3 |
0.345 |
|
| 1979 |
Sauer J, Grohmann I, Stösser R, Wegener W. Elektronenstruktur konjugierter Sulfone SCF‐π‐Elektronenberechnungen mit expliziter Berücksichtigung der d‐Orbitale Journal Fur Praktische Chemie-Chemiker-Zeitung. 321: 177-185. DOI: 10.1002/Prac.19793210202 |
0.321 |
|
| 1978 |
Sauer J, Klügel U. Isomers of weak π-π-complexes predicted by CT energy calculations. TCNE complexes with stilbene and analogs Advances in Molecular Relaxation and Interaction Processes. 12: 1-11. DOI: 10.1016/0378-4487(78)80008-9 |
0.309 |
|
| 1978 |
Henning H, Neumann B, Gloyna D, Sauer J. Sydnon-äthylene. II. Elektronische Wechselwirkungen in 4-Styryl-sydnonen Journal FüR Praktische Chemie. 320: 71-80. DOI: 10.1002/Prac.19783200109 |
0.309 |
|
| 1977 |
Sauer J, Bauschke E, Tomaschewski G. MO-Berechnungen an substituierten Sydnonen. III. Quantenchemische Charakterisierung UV-spektroskopisch beobachteter angeregter Zustände von Sydnonazomethinen Journal FüR Praktische Chemie. 319: 83-92. DOI: 10.1002/Prac.19773190113 |
0.302 |
|
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