Molecular Simulation Group

Dr. Dietmar Paschek

Physikalische und Theoretische Chemie
Institut für Chemie, Universität Rostock
Albert-Einstein-Str. 27 (Raum 205)
D-18059 Rostock, Germany
Phone: +49-381-498-6518
dietmar.paschek (AT) uni-rostock (DOT) de

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Being a chemist by training, my field of occupation is Physical Chemistry, in particular Theory and Molecular Simulation. My research interests are Ionic Liquids and their mixtures, biophysical systems, processes under extreme conditions, and the physics of liquid water, ice, clathrate-hydrates and aqueous solutions. I have been drawn to problems where the ultimate goal is an understanding of the molecular underpinnings that can be communicated to others in prose or pictures, rather than in tables or numbers. That said, being able to compute accurate numbers can sometimes be also quite cool.

CV: PDF

OrthoBoXY: A Simpler Way to Compute True Self Diffusion Coefficients and Viscosities from MD Simulations

The "OrthoBoXY" methodology was first described in J. Phys. Chem. B 127, 7983-7987 (2023), and is available via DOI: 10.1021/acs.jpcb.3c04492. Our preprint can be downloaded from arXiv:2307.01591[cond-mat.soft].
A recent extension of the "OrthoBoXY" approach to arbitraryly shaped orthorhombic boxes has just appeared in PCCP DOI: 10.1039/D3CP04916G and is available as preprint via arXiv:2310.01026[cond-mat.soft].
An extensive demonstration on how to apply the method to compute self-diffusion coefficients and viscosities for a wide variety of substances has been recently published in J. Phys. Chem. B, and is available via DOI: 10.1021/acs.jpcb.3c07540. Our preprint is also available from ChemRxiv: DOI: 10.26434/chemrxiv-2023-fvf5q.
A repository containing input files for performing MD simulations and the Fortran source code and examples for the numerical calculation of the Madelung constant analogues is available via GitHub.

BondAid: Correcting Hydrogen Bond Population Correlation Functions Obtained from Simulations with Periodic Boundary Conditions

The methodology is described in our paper published in [J. Chem. Phys. 154, 214501 (2021)], which is available via DOI: 10.1063/5.0053445. The preprint is available as PDF. Note, that this article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.
The source code for performing the corrections, and examples based on MD simulations of 1024 TIP4P/2005 water molecules as described in our paper are available via GitHub.

"Physikalische Chemie im Computer" (in German)

	D. Paschek: Physikalische Chemie im Computer heuler - Das Studentenmagazin der Uni Rostock 104, 18-19 (2014) PDF

Recent Highlights

D. Paschek, J. Busch, A.M. Chiramel Tony, R. Ludwig, A. Strate, N. Stolte, H. Forbert, D. Marx: J. Chem. Phys. 162, 054501 (2025). DOI PDF
J. K. Philipp, K. Fumino, A. Appelhagen, D. Paschek, R. Ludwig: ChemPhysChem 26, e202400991 (2025). VIP Very Important Paper DOI PDF
D. Paschek, J. Busch, E. Mock, R. Ludwig, A. Strate: J. Phys. Chem. 160, 074102 (2024). (JCP EP: Editor's Pick) DOI PDF
J. Busch, D. Paschek: Phys. Chem. Chem. Phys. 26, 2907-2914 (2024). (2023 PCCP HOT Articles) DOI PDF
J. Busch, D. Paschek: J. Phys. Chem. B 127, 7983-7987 (2023). DOI PDF
B. Golub, D. Ondo, V. Overbeck, R. Ludwig, D. Paschek: Phys. Chem. Chem. Phys. 24, 14740-14750 (2022). (2022 PCCP HOT Articles) DOI PDF

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Selected Publications

T. Niemann, J. Neumann, P. Stange, R. Ludwig, S. Gartner, T.G.A. Young, D. Paschek, G.G. Warr, R. Atkin: The double-faced nature of hydrogen bonding in hydroxyl-functionalized ionic liquids shown by neutron diffraction and molecular dynamics simulations, Angew. Chem. Int. Ed. 58, 12887-12892 (2019). PDF
(47 citations)
A. E. Khudozhitkov, P. Stange, B. Golub, D. Paschek, A.G. Stepanov, D.I. Kolokolov, R. Ludwig: Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins , Angew. Chem. Int. Ed. 56, 14310-14314 (2017). PDF
(35 citations)
D. Paschek, B. Golub, R. Ludwig: Hydrogen Bonding in a Mixture of Protic Ionic Liquids: A Molecular Dynamics Simulation Study , Phys. Chem. Chem. Phys. 17 8431-8440 (2015). PDF
(79 citations)
D. Paschek, R. Ludwig: Specific ion effects on water structure and dynamics beyond the first hydration shell , Angew. Chem. Int. Ed. 50, 352-353 (2011). PDF
(83 citations)
D. R. Canchi, D. Paschek, A.E. García: Equilibrium study of protein denaturation by urea , J. Am. Chem. Soc. 132, 2338-2344 (2010). PDF
(258 citations)
H. Conrad, F. Lehmkühler, C. Sternemann, A. Sakko, D. Paschek, L. Simonelli, S. Huotari, O. Feroughi, M. Tolan, K. Hämäläinen: Tetrahydrofuran clathrate hydrate formation , Phys. Rev. Lett. 103, 218301 (2009). PDF
(53 citations)
A.E. García, D. Paschek: Simulation of the Equilibrium Folding/Unfolding of a Small RNA-Hairpin, J. Am. Chem. Soc. 139, 815-817 (2008). PDF
(123 citations)
T. Köddermann, R. Ludwig, D. Paschek: Molecular Dynamics of Ionic Liquids - A Reliable Description of Structure, Dynamics and Thermodynamics , ChemPhysChem 8, 2464-2470 (2007). PDF
(369 citations)
D. Paschek: How the Liquid-Liquid Transition Affects Hydrophobic Hydration in Deeply Supercooled Water , Phys. Rev. Lett. 94 , 217802 (2005). PDF
(174 citations)
D. Paschek: Temperature Dependence of the Hydrophobic Hydration and Interaction of Simple Solutes: An Examination of Five Popular Water Models , J. Chem. Phys. 120, 6674-6690 (2004). PDF
(266 citations)
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