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

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A. Kundu, K. Sillar, J. Sauer

Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal-organic frameworks

icon pdfChem. Sci. (2019)


M. Alessio, F. Bischoff, J. Sauer

Chemically Accurate Adsorption Energies for Methane and Ethane Monolayers on the MgO(001) Surface

icon pdfPhys. Chem. Chem. Phys. 20 (2018) 9760-9769

Abb.: 2017 Wiley-VCH Verlag GmbH&Co.KGaA, Weinheim

X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, J. Sauer

Gas phase vibrational spectroscopy of (Al2O3)1-6AlO2-

icon pdf ChemPhysChem 18 (2017) 868–872

Coverpage Angewandte
Abb.: 2017 Wiley-VCH Verlag GmbH&Co.KGaA, Weinheim

K. S. Lokare, N. Frank, B. Braun, I. Goikoetxea, J. Sauer, C. Limberg

Quantum chemical prediction of proton exchange barriers between CH and different H-zeolites

icon pdf Angew. Chem. Int. Ed. 55 (2016) 12325-12329

jcp 143 10

C. Tuma and J. Sauer

Trapping Aluminium Hydroxide Clusters from Speciation in Aluminium(III)/Water Systems With the Aid of Trisilanols - Reproducible, Large Scale Access to Molecular Aluminate Models

icon pdf J. Chem. Phys. 143 (2015) 102810

JCP 137 1 cover I. Matanović, J. Belof, B. Space, K. Sillar, J. Sauer, J. Eckert, Z. Bačić
Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations
icon pdf
 J. Chem. Phys. 137 (2012) 014701
312 cover kaido jacs K. Sillar, J. Sauer
Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks (MOFs). The effect of lateral interactions for methane/CPO-27-Mg
icon pdf J. Am. Chem. Soc. 134 (2012) 18354−18365
308 cover jacs B. Yang, Y. Pan, X. Lin, N. Nilius, H.-J. Freund, C. Hulot, A. Giraud, S. Blechert, S. Tosoni, J. Sauer
Stabilizing gold adatoms by thiophenyl derivates: A possible route towards metal redispersion
icon pdf J. Am. Chem. Soc. 134 (2012) 11161-11167
216 tume PCCP cover

C. Tuma, J. Sauer
Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations - Protonation of Isobutene in Zeolite Ferrierite
icon pdf Phys. Chem. Chem. Phys. 8 (2006) 3955-3965

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