フォロー
Sebastian Metz
Sebastian Metz
Fraunhofer Gesellschaft
確認したメール アドレス: ise.fraunhofer.de
タイトル
引用先
引用先
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
4272014
DL_MESO: highly scalable mesoscale simulations
MA Seaton, RL Anderson, S Metz, W Smith
Molecular Simulation 39 (10), 796-821, 2013
1742013
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
932021
Wiley Interdiscip
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014
932014
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
902009
Theoretical studies on the reactivity of molybdenum enzymes
S Metz, W Thiel
Coordination Chemistry Reviews 255 (9-10), 1085-1103, 2011
632011
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
612020
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
412009
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
402010
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
372010
N2O Formation via Reductive Disproportionation of NO by Mononuclear Copper Complexes: A Mechanistic DFT Study
S Metz
Inorganic Chemistry 56 (7), 3820-3833, 2017
252017
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
212020
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
192015
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
192006
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
132019
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
132016
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
122018
Monte Carlo simulations of gadolinium doped ceria surfaces
DSD Gunn, JA Purton, S Metz
Solid State Ionics 324, 128-137, 2018
102018
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
92017
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 101 (2014)
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
7
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論文 1–20