A. Peer-reviewed Publications
1. F. Müller-Plathe and D. Reith: ``Cause and effect in reversed in non-equilibrium molecular dynamics: An easy route to transport coefficients'', Comput. Theor. Polym. Sci. 9, 203-209 (1999).
2. D. Reith and F. Müller-Plathe: ``On the Nature of Thermal Diffusion in Binary Lennard-Jones Liquids'', J. Chem. Phys. 112, 2436-43 (2000).
3. H. Meyer, O. Biermann, R. Faller, D. Reith, and F. Müller-Plathe: ``Coarse Graining of Nonbonded Interparticle Potentials Using Automatic Simplex Optimization to Fit Structural Properties'', J. Chem. Phys. 113, 6265-75 (2000).
4. D. Reith, H. Meyer, and F. Müller-Plathe: ``Mapping Atomistic to Coarse-grained Polymer Models'', Macromolecules 34, 2335-45 (2001). DOI: 10.1021/ma001499k
5. D. Reith, T.Huber, F. Müller-Plathe, and A. Torda: ``Free Energy Approximations in Simple Lattice Proteins'', J. Chem. Phys. 114, 4998-5005 (2001).
6. P. Bordat, D. Reith, and F. Müller-Plathe: ``The influence of interaction details on the thermal diffusion in binary Lennard-Jones liquids'', J. Chem. Phys. 115, 8978-8982 (2001).
7. D. Reith, B. Müller, F. Müller-Plathe, and S. Wiegand: ``How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation'', J. Chem. Phys. 116, 9100-6 (2002). DOI: 10.1063/1.1471901
8. B. Dünweg, D. Reith, M. Steinhauser, and K. Kremer: ``Corrections to Scaling in the Hydrodynamic Properties of Dilute Polymer Solutions'', J. Chem. Phys. 117, 914-24 (2002). DOI: 10.1063/1.1483296
9. D. Reith, H. Meyer, and F. Müller-Plathe: ``CG-OPT: A Software Package for Automatic Force Field Design'', Comput. Phys. Commun. 148, 299-313 (2002).
10. P. Bordat, J. Sacristan, D. Reith, S. Girard, A. Glättli, and F. Müller-Plathe: ``An Improved Dimethyl Sulfoxide Force Field for Molecular Dynamics Simulations'', Chem. Phys. Lett. 374, 201-5 (2003). DOI: 10.1016/S0009-2614(03)00550-5
11. R. Faller and D. Reith: ``Properties of Poly (isoprene) - Model Building in the melt and in solution'', Macromolecules 36, 5406-5414 (2003). DOI: 10.1021/ma025877s
12. D. Reith, M. Pütz, and F. Müller-Plathe: ``Deriving effective mesoscale potentials from atomistic simulations'', J. Comp. Chem. 24, 1624-36 (2003). DOI: 10.1002/jcc.10307
13. V.A. Harmandaris, D. Reith, N.F.A. van der Vegt, and K. Kremer: “Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene”, Macromol. Chem. Phys. 208, 2109 (2007). DOI: 10.1002/macp.200700245
14. T. Müller, S. Roy, W. Zhao, A. Maaß, and D. Reith: ”Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters”, Fluid Phase Equilibria 274, 27-35 (2008). DOI: 10.1016/j.fluid.2008.06.009
15. B. Brühl, M. Hülsmann, D. Borscheid, C.M. Friedrich, and D. Reith: “A Sales Forecast Model for the German Automobile Market Based on Time Series Analysis and Data Mining Methods.” In: Perner, Petra (Hrsg.): Advances in data mining : applications and theoretical aspects. Berlin: Springer, 2009, pp. 146-160. DOI: 10.1007/978-3-642-03067-3%5F13
16. M. Hülsmann, T. Köddermann, J. Vrabec, and D. Reith: “GROW: A Gradient-based optimisation workflow for the automated development of molecular models”, Computer Physics Communications 181, 499–513 (2010). DOI:10.1016/j.cpc.2009.10.024
17. M. Hülsmann, J. Vrabec, A. Maaß, and D. Reith: “Assessment of Numerical Optimization Algorithms for the Development of New Molecular Models.” Computer Physics Communications 18, 887–905 (2010). DOI:10.1016/j.cpc.2010.01.001
18. A. Maaß, L. Nikitina, T. Clees, K.N. Kirschner, and D. Reith: “Multi-objective force field optimization on basis of random models for ethylene oxide” Molecular Simulation 36, 1208-18 (2010). DOI: 10.1080/08927020903483312
19. K.N. Kirschner, K. Heikamp, and D. Reith: “Atomistic Simulations of Isotactic Poly(Methyl Methacrylate) Melts: Exploring the Backbone Conformation.” Molecular Simulatios 36, 1253-64 (2010). DOI: 10.1080/08927020903536374
20. M. Hülsmann, T. J. Müller, T. Köddermann, and D. Reith: „Automated Force Field Optimisation of Small Molecules using a Gradient–Based Workflow Package.” Molecular Simulation 36, 1182-96 (2010). DOI: 10.1080/08927022.2010.513974
21. A. Maaß, E.D. Tekin, A. Schüller, A. N. Palazoglu, D. Reith, and R. Faller. „ Folding and unfolding characteristics of short beta strand peptides under different environmental conditions and starting configurations”, BBA – Proteins and Proteomics 1804, 2003–15 (2010). DOI:10.1016/j.bbapap.2010.06.019
22. D. Reith and K. N. Kirschner, “A modern workflow for force-field development – bridging quantum mechanics and atomistic computational models.,” Comp. Phys. Comm. 182, 2184 (2011). DOI:10.1016/j.cpc.2011.05.018
23. T. Köddermann, K. N. Kirschner, J. Vrabec, M. Hülsmann, and D. Reith, “Liquid–liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics,” Fluid Phase Equilibria 310, 25 (2011). DOI: 10.1016/j.fluid.2011.07.015
24. M. Hülsmann, C.M. Friedrich, D. Borscheid, and D. Reith: “A Sales Forecast Model for Automobile Markets Based on Time Series Analysis and Data Mining Methods,” Advances in data mining: applications and theoretical aspects. (P. Perner, ed.), pp. 255-269, Springer (2011).
25. M. Hülsmann, D. Borscheid, C. M. Friedrich, and D. Reith, “General sales forecast models for automobile markets and their analysis,” International Journal Transaction on Machine Learning and Data Mining 5, 65-86 (2012). ISBN: 978-3-942952-12-5
26. A. Wolf, D. Reith, and K. N. Kirschner, "Thiopeptide antibiotics and the ribosomal 23s-l11 subunit - a challenging use case for semi-automatic force-fi eld development," in Proceedings for the Computational Biophysics to Systems Biology 2011 Workshop in Jülich (P. C. et al., ed.), vol. 8, pp. 65-69, IAS Series, Forschungzentrum Jülich GmbH, 2012
27. T. Brandes, A. Arnold, T. Soddemann, and D. Reith, “CPU vs. GPU - Performance comparison for the Gram-Schmidt method," Eur. Phys. J. ST 210, 73-88 (2012). DOI: 10.1140/epjst/e2012-01638-7
28. J. Halverson, T. Brandes, O. Lenz, A. Arnold, S. Bevc, K. Kremer, T. Stühn, and D. Reith, "ESPResSo++: A modern multiscale simulation package for soft matter systems," Comp. Phys. Comm. 184, 1129–1149 (2013). DOI: 10.1016/j.cpc.2012.12.004
29. M. Hülsmann, S. Kopp, M. Huber, and D. Reith, "Efficient gradient and hessian computations for numerical optimization algorithms applied to force fi eld developments with molecular simulations." J. Phys.: Conf. Ser. 410, 012007 (2013). DOI:10.1088/1742-6596/410/1/012007
30. M. Hülsmann, S. Kopp, M. Huber, and D. Reith, "Utilization of efficient gradient and hessian computations in the force field optimization process of molecular simulations." Comput. Sci. Disc. 6, 015005 (2013). DOI:10.1088/1749-4699/6/1/015005
31. O. Krämer-Fuhrmann, J. Neisius, N. Gehlen, D. Reith, and K. Kirschner, "Wolf2pack - Portal based atomistic force-fi eld development," J. Chem. Inf. Mod. 53, 802–808 (2013). DOI: 10.1021/ci300290g
32. T. Köddermann, D. Reith, and R. Ludwig, "Force Field comparison on various model approaches – how to design the best model for the ionic liquid family [CnMIM][NTf2]," Chem. Phys. Chem. 14, 3368-3374 (2013). DOI: 10.1002/cphc.201300486
33. T. Köddermann, D. Reith, and A. Arnold, "Calculating concentration-dependent Log Pow values from Atomistic Computer Simulations," J. Chem. Phys. B ,117, 10711-10718 (2013). DOI: 10.1021/jp405383f
34. M. Hülsmann and D. Reith, "SpaGrOW – A derivative-free optimization scheme for intermolecular force field parameters based on sparse grids methods," Entropy 15, 3640-3687 (2013). DOI: 10.3390/e15093640
35. A.A. Tietze, F. Bordusa, R. Giernoth, D. Imhof, T. Lenzer, A. Maaß, C. Mrestani-Klaus, I. Neundorf, K. Oum, D. Reith, A. Stark, "On the nature of interactions between ionic liquids and small amino acid-based biomolecules", Chem.Phys.Chem. (2013), im Druck.
B. Other Science-related Publications
1. D.Reith: "The Uppsala ESI TOF mass spectrometer", ISSN 0284 -2769, TSL/ISV-96-0159, Uppsala University Press (1996).
2. D.Reith: "Thermal Diffusion in binary Lennard-Jones liquids" , Diploma thesis, University of Mainz (1998).
3. D. Reith: "Die Seele des Kunststoffs erforschen", Invited Contribution in „Mainzer Allgemeine Zeitung“, Saturday, Feb 19 2000.
4. O. Biermann, R. Faller, H. Meyer, F. Müller-Plathe, D. Reith, and H. Schmitz: ``Automatisiertes Erstellen von Simulationsmodellen für Flüssigkeiten und Polymersysteme'', , in: ``Forschung und wissenschaftliches Rechnen -- Beiträge zum Heinz-Billing-Preis'', Th. Plesser and H. Hayd (eds.), GWDG, Göttingen, Bericht Nr.56, 49-63, ISSN 0176-2516 (2001).
5. D.Reith: "Neue Methoden zur Computersimulation von Polymersystemen auf verschiedenen Längenskalen und ihre Anwendungen" , PhD thesis, University of Mainz (2001).
6. D. Reith: "Von der Fastnacht über Lachs zum Stern - Beispiel eines naturwissenschaftlichen Studiums ", Invited Contribution, Cronicles of Bischöfliches Cusanus-Gymnasium Koblenz, Academic Year 2001/02.
7. M. Hülsmann, C.M. Friedrich, D. Reith: „A New Approach to Explicable Sales Forecast Models for the German Automobile Market.” ERCIM News, 78: 30-31 (2009).
8. M. Hülsmann, T. Köddermann, D. Reith: „Engineering chemical substances via molecular simulations utilizing efficient gradient-based optimization algorithms.“, ERCIM News, 81: 25-26 (2010).
9. D. Reith and K. N. Kirschner: "Mathematics meets Chemistry - Workflow-guided evolving software for Molecular Modelling.", ERCIM News, 88: 47-48 (2012).