Browse by Author RBI

Article

Höllring, Kevin; Baer, Andreas; Vučemilović-Alagić, Nataša; Smith, David M.; Smith, Ana-Sunčana (2024) Anisotropic molecular diffusion in confinement II: A model for structurally complex particles applied to transport in thin ionic liquid films. Journal of Colloid and Interface Science, 657 . pp. 272-289. ISSN 0021-9797

Baer, Andreas; Wawra, Simon. E.; Bielmeier, K.; Uttinger, Maximilian J.; Smith, David M.; Peukert, Wolfgang; Walther, Johannes; Smith, Ana-Sunčana (2023) The Stokes-Einstein-Sutherland equation at the nanoscale revisited. The Stokes-Einstein-Sutherland equation at the nanoscale revisited, 20 (6). ISSN 1613-6810

Livraghi, Mattia; Pahi, Sampanna; Nowakowski, Piotr; Smith, David M.; Wick, Christian Rainer; Smith, Ana-Sunčana (2023) Block chemistry for accurate modeling of epoxy resins. The Journal of Physical Chemistry B, 127 (35). pp. 7648-7662. ISSN 1520-6106

Höllring, Kevin; Baer, Andreas; Vučemilović-Alagić, Nataša; Smith, David M.; Smith, Ana-Sunčana (2023) Anisotropic molecular diffusion in confinement I: Transport of small particles in potential and density gradients. Journal of Colloid and Interface Science, 650 . pp. 1930-1940. ISSN 00219797

Wick, Christian R.; Topraksal, Ece; Smith, David M.; Smith, Ana-Sunčana (2022) Evaluating the predictive character of the method of constrained geometries simulate external force with density functional theory. Forces in Mechanics, 9 . ISSN 2666-3597

Wolf, Patrick; Wick, Christian R.; Mehler, Julian; Blaumeiser, Dominik; Schötz, Simon; Bauer, Tanja; Libuda, Jörg; Smith, David M.; Smith, Ana-Sunčana; Haumann, Marco (2022) 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 (9). pp. 5661-5672. ISSN 2155-5435

Livraghi, Mattia; Höllring, Kevin; Wick, Christian R.; Smith, David M.; Smith, Ana-Sunčana (2021) An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks. Journal of chemical theory and computation, 17 (10). pp. 6449-6457. ISSN 1549-9618

Wolf, Patrick; Aubermann, Manfred; Wolf, Moritz; Bauer, Tanja; Blaumeiser, Dominik; Stepic, Robert; Wick, Christian R.; Smith, David M.; Smith, Ana-Sunčana; Wasserscheid, Peter; Libuda, Joerg; Haumann, Marco (2019) 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 (18). pp. 5008-5018. ISSN 1463-9262

Vučemilović-Alagić, Nataša; Banhatti, Radha D.; Stepić, Robert; Wick, Christian R.; Berger, Daniel; Gaimann, Mario U.; Baer, Andreas; Harting, Jens; Smith, David M.; Smith, Ana-Sunčana (2019) 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 . pp. 350-363. ISSN 0021-9797

Baer, Andreas; Miličević, Zoran; Smith, David M.; Smith, Ana-Sunčana (2019) Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions. Journal of Molecular Liquids, 282 . pp. 303-315. ISSN 0167-7322

Stepić, Robert; Wick, Christian R.; Strobel, Vinzent; Berger, Daniel; Vučemilović-Alagić, Nataša; Haumann, Marco; Wasserscheid, Peter; Smith, Ana Sunčana; Smith, David M. (2019) Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study. Angewandte Chemie International Edition, 58 (3). pp. 741-745. ISSN 1433-7851

Hanževački, Marko; Banhatti, Radha Dilip; Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M. (2019) Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate–Lyase. Journal of Physical Chemistry A, 123 (43). pp. 9345-9356. ISSN 1089-5639

Bauer, Tanja; Stepić, Robert; Wolf, Patrick; Karawacka, Weronika; Wick, Christian Rainer; Haumann, Marco; Wasserscheid, Peter; Smith, David M.; Smith, Ana-Sunčana; Libuda, Jörg (2018) 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 and Technology, 8 (1). pp. 344-357. ISSN 2044-4753

Kovačević, Borislav; Borislav, Kovačević; Babić, Darko; Bilić, Luka; Hanževački, Marko; Sandala, Gregory M.; Radom, Leo; Smith, David M. (2018) Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. Journal of the American Chemical Society, 140 (27). pp. 8487-8496. ISSN 0002-7863

Babić, Darko; Klein, Douglas J.; Smith, David M. (2013) Staggered benzenoid pairs as potential spin coupling systems. MATCH Communications in Mathematical and in Computer Chemistry, 69 (3). pp. 649-676. ISSN 0340-6253

Babić, Darko; Ćurić, Manda; Smith, David M. (2011) Computational study of the cyclopalladation mechanism of azobenzene with PdCl2 in N,N-dimethylformamide. Journal of Organometallic Chemistry, 696 (3). pp. 661-669. ISSN 0022-328X