| On bond-critical points in QTAIM and weak interactions CR Wick, T Clark Journal of molecular modeling 24, 1-9, 2018 | 140 | 2018 |
| Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces N Vučemilović-Alagić, RD Banhatti, R Stepić, CR Wick, D Berger, ... Journal of colloid and interface science 553, 350-363, 2019 | 39 | 2019 |
| Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium‐Based Catalysts: A Computational and Experimental Study R Stepić, CR Wick, V Strobel, D Berger, N Vučemilović‐Alagić, ... Angewandte Chemie International Edition 58 (3), 741-745, 2019 | 39 | 2019 |
| Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru (CO) x Cl y] n species in water gas shift catalysis T Bauer, R Stepic, P Wolf, F Kollhoff, W Karawacka, CR Wick, M Haumann, ... Catalysis science & technology 8 (1), 344-357, 2018 | 31 | 2018 |
| Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand N Fritsch, CR Wick, T Waidmann, PO Dral, J Tucher, FW Heinemann, ... Inorganic Chemistry 53 (23), 12305-12314, 2014 | 27 | 2014 |
| Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water–gas shift reaction using metal salt additives P Wolf, M Aubermann, M Wolf, T Bauer, D Blaumeiser, R Stepic, CR Wick, ... Green chemistry 21 (18), 5008-5018, 2019 | 22 | 2019 |
| Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes CR Wick, M Hennemann, JJP Stewart, T Clark Journal of molecular modeling 20, 1-6, 2014 | 18 | 2014 |
| Predicting the sites and energies of noncovalent intermolecular interactions using local properties A El Kerdawy, CR Wick, M Hennemann, T Clark Journal of chemical information and modeling 52 (4), 1061-1071, 2012 | 17 | 2012 |
| Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance CR Wick, DM Smith The Journal of Physical Chemistry A 122 (6), 1747-1755, 2018 | 15 | 2018 |
| Bis-polyethylene glycol-functionalized imidazolium ionic liquids: A multi-method approach towards bulk and surface properties V Seidl, M Bosch, U Paap, M Livraghi, Z Zhai, CR Wick, TM Koller, ... Journal of Ionic Liquids 2 (2), 100041, 2022 | 13 | 2022 |
| An exact algorithm to detect the percolation transition in molecular dynamics simulations of cross-linking polymer networks M Livraghi, K Höllring, CR Wick, DM Smith, AS Smith Journal of chemical theory and computation 17 (10), 6449-6457, 2021 | 13 | 2021 |
| Improving the performance of supported ionic liquid phase catalysts for the ultra-low-temperature water gas shift reaction using organic salt additives P Wolf, CR Wick, J Mehler, D Blaumeiser, S Schötz, T Bauer, J Libuda, ... ACS catalysis 12 (9), 5661-5672, 2022 | 12 | 2022 |
| Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study D Blaumeiser, R Stepić, P Wolf, CR Wick, M Haumann, P Wasserscheid, ... Catalysis science & technology 10 (1), 252-262, 2020 | 12 | 2020 |
| Evaluating the predictive character of the method of constrained geometries simulate external force with density functional theory CR Wick, E Topraksal, DM Smith, AS Smith Forces in Mechanics 9, 100143, 2022 | 8 | 2022 |
| Structural insight into the Prolyl Hydroxylase PHD2: a molecular dynamics and DFT study CR Wick, H Lanig, CM Jäger, N Burzlaff, T Clark European Journal of Inorganic Chemistry 2012 (31), 4973-4985, 2012 | 5 | 2012 |
| Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations N Vučemilović-Alagić, RD Banhatti, R Stepić, CR Wick, D Berger, ... Data in brief 28, 104794, 2020 | 4 | 2020 |
| 1D Chains of diruthenium tetracarbonyl sawhorse complexes N Fritsch, CR Wick, T Waidmann, S Pflock, PO Dral, J Tucher, C Steiner, ... European Journal of Inorganic Chemistry 2018 (1), 54-61, 2018 | 4 | 2018 |
| Block chemistry for accurate modeling of epoxy resins M Livraghi, S Pahi, P Nowakowski, DM Smith, CR Wick, AS Smith The Journal of Physical Chemistry B 127 (35), 7648-7662, 2023 | 3 | 2023 |
| On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers F Weber, M Ries, C Bauer, CR Wick, S Pfaller Forces in Mechanics 10, 100159, 2023 | 3 | 2023 |
| Influence of molecular hydrogen on bulk and interfacial properties of three imidazolium-based ionic liquids by experiments and molecular dynamics simulations Z Zhai, G Hantal, A Cherian, A Bergen, J Chu, CR Wick, K Meyer, ... International Journal of Hydrogen Energy 72, 1091-1104, 2024 | 2 | 2024 |
