| C hem S hell—a modular software package for QM/MM simulations S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014 | 465 | 2014 |
| DL_MESO: highly scalable mesoscale simulations MA Seaton, RL Anderson, S Metz, W Smith Molecular Simulation 39 (10), 796-821, 2013 | 175 | 2013 |
| Crossing the valley of death: from fundamental to applied research in electrolysis D Siegmund, S Metz, V Peinecke, TE Warner, C Cremers, A Grevé, ... Jacs Au 1 (5), 527-535, 2021 | 107 | 2021 |
| Wiley Interdiscip S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014 | 93 | 2014 |
| A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism S Metz, W Thiel Journal of the American Chemical Society 131 (41), 14885-14902, 2009 | 93 | 2009 |
| On the influence of the anodic porous transport layer on PEM electrolysis performance at high current densities T Lickert, ML Kiermaier, K Bromberger, J Ghinaiya, S Metz, A Fallisch, ... International Journal of Hydrogen Energy 45 (11), 6047-6058, 2020 | 78 | 2020 |
| Theoretical studies on the reactivity of molybdenum enzymes S Metz, W Thiel Coordination Chemistry Reviews 255 (9-10), 1085-1103, 2011 | 63 | 2011 |
| Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study S Metz, D Wang, W Thiel Journal of the American Chemical Society 131 (13), 4628-4640, 2009 | 41 | 2009 |
| Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations JM Dieterich, HJ Werner, RA Mata, S Metz, W Thiel The Journal of chemical physics 132 (3), 2010 | 40 | 2010 |
| QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802 S Metz, W Thiel The Journal of Physical Chemistry B 114 (3), 1506-1517, 2010 | 39 | 2010 |
| N2O Formation via Reductive Disproportionation of NO by Mononuclear Copper Complexes: A Mechanistic DFT Study S Metz Inorganic Chemistry 56 (7), 3820-3833, 2017 | 25 | 2017 |
| Accuracy of hybrid functionals with non-self-consistent Kohn–Sham orbitals for predicting the properties of semiconductors JM Skelton, DSD Gunn, S Metz, SC Parker Journal of chemical theory and computation 16 (6), 3543-3557, 2020 | 24 | 2020 |
| Understanding the swelling behavior of modified nanoclay filler particles in water and ethanol S Metz, RL Anderson, DL Geatches, JL Suter, R Lines, HC Greenwell The Journal of Physical Chemistry C 119 (22), 12625-12642, 2015 | 19 | 2015 |
| Theoretical Studies of Inorganic Compounds. 361) Structures and Bonding Analyses of Beryllium Chloro Complexes with Nitrogen Donors S Metz, MC Holthausen, G Frenking Zeitschrift für anorganische und allgemeine Chemie 632 (5), 814-818, 2006 | 19 | 2006 |
| Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability D Bégué, E Guille, S Metz, MA Arnaud, HS Silva, M Seck, P Fayon, ... RSC advances 6 (17), 13653-13656, 2016 | 14 | 2016 |
| Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1–xSex)m Solid Solutions for Energy Applications DSD Gunn, JM Skelton, LA Burton, S Metz, SC Parker Chemistry of Materials 31 (10), 3672-3685, 2019 | 13 | 2019 |
| Monte Carlo simulations of gadolinium doped ceria surfaces DSD Gunn, JA Purton, S Metz Solid State Ionics 324, 128-137, 2018 | 12 | 2018 |
| Cooperative modes of action of antimicrobial peptides characterized with atomistic simulations: a study on cecropin B YW Hsiao, M Hedström, V Losasso, S Metz, J Crain, M Winn The Journal of Physical Chemistry B 122 (22), 5908-5921, 2018 | 12 | 2018 |
| Control of the dipole layer of polar organic molecules adsorbed on metal surfaces via different charge-transfer channels MK Lin, Y Nakayama, YJ Zhuang, KJ Su, CY Wang, TW Pi, S Metz, ... Physical Review B 95 (8), 085425, 2017 | 10 | 2017 |
| Advances in benchmarking and round robin testing for PEM water electrolysis: Reference protocol and hardware T Lickert, S Fischer, JL Young, S Klose, I Franzetti, D Hahn, Z Kang, ... Applied Energy 352, 121898, 2023 | 8 | 2023 |
