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Wolf, Patrick ; Wick, Christian R. ; Mehler, Julian ; Blaumeiser, Dominik ; Schötz, Simon ; Bauer, Tanja ; Libuda, Jörg ; Smith, David ; Smith, Ana-Sunčana ; Haumann, Marco
Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives // ACS Catalysis, 12 (2022), 9; 5661-5672. doi: 10.1021/acscatal.1c05979 |
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Livraghi, Mattia ; Höllring, Kevin ; Wick, Christian R. ; Smith, David M. ; Smith, Ana-Sunčana
An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks // Journal of chemical theory and computation, 17 (2021), 10; 6449-6457. doi: 10.1021/acs.jctc.1c00423 |
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Blaumeiser, Dominik ; Stepić, Robert ; Wolf, Patrick ; Wick, Christian R. ; Haumann, Marco ; Wasserscheid, Peter ; Smith, David M. ; Smith, Ana-Sunčana ; Bauer, Tanja ; Libuda, Jörg
Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study // Catalysis science & technology, 10 (2020), 1; 252-262. doi: 10.1039/c9cy01852b |
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Vučemilović-Alagić, Nataša ; Banhatti, Radha D. ; Stepić, Robert ; Wick, Christian R. ; Berger, Mario Gaimann, Daniel ; Bear, Andreas ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana
Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment using data from MD simulations // Data in brief, 28 (2020), 104794, 11. doi: 10.1016/j.dib.2019.104794 |
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Vučemilović-Alagić, Nataša ; Banhatti, Radha D. ; Stepić, Robert ; Wick, Christian Rainer ; Berger, Daniel ; Gaimann, Mario U. ; Baer, Andreas ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana
Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces // Journal of colloid and interface science, 553 (2019), 350-363. doi: 10.1016/j.jcis.2019.06.017 |
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Wolf, Patrick ; Aubermann, Manfred ; Wolf, Moritz ; Bauer, Tanja ; Blaumeiser, Dominik ; Stepic, Robert ; Wick, Christian R. ; Smith, David M. ; Smith, Ana-Suncana ; Wasserscheid, Peter et al.
Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water-gas shift reaction using metal salt additives // Green chemistry, 21 (2019), 18; 5008-5018. doi: 10.1039/c9gc02153a |
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Vučemilović-Alagić, Nataša ; Stepić, Robert ; Wick, Christian R. ; Banhatti, Radha ; Haumann, Marco ; Wasserscheid, Peter ; Libuda, Jörg ; Harting, Jens ; Smith, Ana-Sunčana ; Smith, David Matthew
Insights from molecular dynamics simulations on static and dynamic properties of [C2MIM][NTf2] ionic liquids. 2019 |
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Wick, Christian R. ; Smith, David M.
Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost- Quality Balance // The journal of physical chemistry. A, 122 (2018), 6; 1747-1755. doi: 10.1021/acs.jpca.7b11798 |
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Vučemilović-Alagić, Nataša ; Berger, Daniel ; Harting, Jens ; Wick, Christian ; Smith, David Matthew ; Smith, Ana-Sunčana
Static and Dynamic Properties of [C2Mim][NTf2] - Ionic Liquid on Neutral Sapphire Surface // 27th EuChemS Conference on Molten Salts and Ionic Liquids - EuCheMSIL 2018 : Book of Abstracts and Program / Santos, Fernando ; Lourenço, Maria José ; Nieto de Castro, Carlos (ur.). Lisabon: Faculdade de Ciências da Universidade de Lisboa, 2018 |
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Bauer, Tanja ; Stepić, Robert ; Wolf, Patrick , Kollhoff, Fabian ; Karawacka, Weronika ; Wick, Christian Rainer ; Haumann, Marco ; Wasserscheid Peter ; Smith, David Matthew ; Smith, Ana-Sunčana ; Libuda, Jörg
Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru(CO)xCly]n species in water gas shift catalysis // Catalysis science & technology, 8 (2018), 344-357. doi: 10.1039/C7CY02199B |
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