Molecular Simulation Group

Publications/Citations Dietmar Paschek

Complete List of Publications (Print Version) PDF

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publications in preparation

2024

D. Paschek, J. Busch, A. M. C. Tony, R. Ludwig, A. Strate, N. Stolte, H. Forbert, D. Marx
When Theory Meets Experiment: What Does it Take to Accurately Predict ¹H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
J. Chem. Phys. (submitted)
arXiv: DOI: 10.48550/arXiv.2411.12545
A. Strate, D. Paschek, R. Ludwig
Hydrogen Bonding Motifs in Hydroxy-Functionalized Ionic Liquids
Annu. Rev. Phys. Chem. 75, (accepted for publication) (2024).
L. Kruse, A.-M. Chiramel Tony, D. Paschek, P. Stange, R. Ludwig, A. Strate
Translational Dynamics of Cations and Anions in Ionic Liquids from NMR Field Cycling Relaxometry: Highlighting the Importance of Heteronuclear Contributions
J. Phys. Chem. Lett. 15, 10410-10415 (2024).
DOI: 10.1021/acs.jpclett.4c02245| PDF
D. Paschek, J. Busch, E. Mock, R. Ludwig, A. Strate
Erratum: Computing the Frequency Dependent NMR Relaxation of ¹H Nuclei in Liquid Water [J. Chem. Phys.160, 074102 (2024).]
J. Chem. Phys. 161, 139902 (2024).
DOI: 10.1063/5.0238357| PDF
D. Paschek, J. Busch, E. Mock, R. Ludwig, A. Strate
Computing the Frequency Dependent NMR Relaxation of ¹H Nuclei in Liquid Water
J. Chem. Phys. 161, 074102 (2024).
JCP EP: Editor's Pick
DOI: 10.1063/5.0191052| PDF
arXiv: DOI: 10.48550/arXiv.2312.02712
J. Busch, D. Paschek
Computing Accurate True Self-Diffusion Coefficients and Shear Viscosities Using the OrthoBoXY-Approach
J. Phys. Chem. B 128, 1040-1052 (2024).
DOI: 10.1021/acs.jpcb.3c07540| PDF
ChemRxiv: DOI: 10.26434/chemrxiv-2023-fvf5q
J. Busch, D. Paschek
An OrthoBoXY-Method for Various Alternative Box Geometries
Phys. Chem. Chem. Phys. 26, 2907-2914 (2024).
2023 PCCP HOT Articles
DOI: 10.1039/D3CP04916G| PDF
arXiv: DOI: 10.48550/arXiv.2310.01026
(2 citations)

2023
J. Busch, D. Paschek
OrthoBoXY: A Simple Way to Compute True Self-Diffusion Coefficients from MD Simulations with Periodic Boundary Conditions Without Prior Knowledge of the Viscosity
J. Phys. Chem. B 127, 7983-7987 (2023).
DOI: 10.1021/acs.jpcb.3c04492| PDF
arXiv: DOI: 10.48550/arXiv.2307.01591
(6 citations)
S. Fritsch, D. Paschek, R. Ludwig
Improving the Stability of Salty Methane Co-Clathrates with Monovalent Ions as Guests
Bunsen-Magazin 25. Jahrgang, 4/2023, 142 (2023).
PDF
D. Paschek, D. Ondo, B. Golub, R. Ludwig
Why Do Liquids Mix? The Effect of Hydrogen Bond Redistribution on the Mixing Behavior of Protic Ionic Liquids
Bunsen-Magazin 25. Jahrgang, 4/2023, 141 (2023).
PDF
A.E. Khudozhitkov, A.G. Stepanov, D. Paschek, D.I. Kolokolov, R. Ludwig
How like-charge attraction influences the mobility of cations in hydroxylfunctionalized ionic liquids
J. Phys. Chem. Lett. 14, 4019-4025 (2023).
DOI: 10.1021/acs.jpclett.3c00463| PDF
(3 citations)
J. Busch, Th. Niemann, J. Neumann, P. Stange, S. Gärtner, T.G.A. Youngs, S. Youngs, D. Paschek, R. Ludwig
The role of hydrogen bond defects for cluster formation and distribution in ionic liquids by means of neutron diffraction and molecular dynamics simulations
ChemPhysChem 24, e202300031 (2023).
DOI: 10.1002/cphc.202300031| PDF
(3 citations)
J. Busch, D. Kotwica, L. Al Sheak, T. Headen, T.G.A. Youngs, D. Paschek, R. Ludwig
Quantification and Distribution of Three Types of Hydrogen Bonds in Mixtures of an Ionic Liquid with the Hydrogen-Bond-Accepting Molecular Solvent DMSO Explored by Neutron Diffraction and Molecular Dynamics Simulations
J. Phys. Chem. Lett. 14, 2684-2689 (2023).
DOI: 10.1021/acs.jpclett.3c00018| PDF
(2 citations)

2022
A.E. Khudozhitkov, P. Stange, D. Paschek, A.G. Stepanov, D.I. Kolokolov, R. Ludwig
The Influence of Deuterium Isotope Effects on Structural Rearrangements, Ensemble Equilibria, and Hydrogen Bonding in Protic Ionic Liquids
ChemPhysChem 23, e202200557 (2022).
DOI: 10.1002/cphc.202200557| PDF
ChemRxiv: DOI: 10.26434/chemrxiv-2022-gxxjg
(2 citations)
B. Golub, D. Ondo, V. Overbeck, R. Ludwig, D. Paschek
Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing with Large Negative Mixing Enthalpies
Phys. Chem. Chem. Phys. 24, 14740-14750 (2022).
2022 PCCP HOT Articles
DOI: 10.1039/D2CP01209J| PDF
ChemRxiv: DOI: 10.26434/chemrxiv-2022-w2x2w
(3 citations)
B. Golub, D. Ondo, R. Ludwig, D. Paschek
Why Do Liquids Mix? The Mixing of Protic Ionic Liquids Sharing the Same Cation is Apparently Driven by Enthalpy, Not Entropy
J. Phys. Chem. Lett. 13, 3556-3561 (2022).
DOI: 10.1021/acs.jpclett.2c00634| PDF
ChemRxiv: DOI: 10.26434/chemrxiv-2022-6zqq9-v3
(3 citations)

2021
J. Busch, J. Neumann, D. Paschek
An Exact A Posteriori Correction for Hydrogen Bond Population Correlation Functions and Other Reversible Geminate Recombinations Obtained from Simulations with Periodic Boundary Conditions. Liquid Water as a Test Case
J. Chem. Phys. 154, 214501 (2021).
DOI: 10.1063/5.0053445| PDF
(2 citations)
J. Neumann, R. Ludwig, D. Paschek
Hydrogen Bonds between Ions of Opposite and Like Charge in Hydroxyl-Functionalized Ionic Liquids: An Exhaustive Examination of the Interplay Between Global and Local Motions and Intermolecular Hydrogen Bond Lifetimes and Kinetics
J. Phys. Chem. B 125, 5132-5144 (2021).
DOI: 10.1021/acs.jpcb.1c02756| PDF
(11 citations)
B. Golub, K. Fumino, P. Stange, V. Fossog, R. Hempelmann, D. Ondo, D. Paschek, R. Ludwig
Balance Between Contact and Solvent Separated Ion Pairs in Mixtures of the Protic Ionic Liquid [Et₃NH][MeSO₃] with Water Controlled by Water Content and Temperature
J. Phys. Chem. B 125, 4476-4488 (2021).
DOI: 10.1021/acs.jpcb.1c01850| PDF
(9 citations)
D. Paschek
Erstes Online Bunsen-Kolloquium in Rostock: Brücken in flüssigem Salz
Bunsen-Magazin 23. Jahrgang, 3/2021, 155-156.
PDF
E.A. Shelepova, R. Ludwig, D. Paschek, N.N. Medvedev
Structural similarity of an ionic liquid and the mixture of the neutral molecules
J. Mol. Liq. 329, 115589 (2021).
DOI: 10.1016/j.molliq.2021.115589| PDF
(7 citations)
M. Namayandeh Jorabchi, R. Ludwig, D. Paschek
Quasi-Universal Solubility Behavior of Light Gases in Imidazolium-based Ionic Liquids with Varying Anions: A Molecular Dynamics Simulation Study
J. Phys. Chem. B 125, 1647-1659 (2021).
Lawrence R. Pratt Festschrift
DOI: 10.1021/acs.jpcb.0c10721| PDF
(19 citations)
J. Neumann, D. Paschek, A. Strate, R. Ludwig
Kinetics of Hydrogen Bonding between Ions of Opposite and Ions of Like Charge in Hydroxyl-Functionalized Ionic Liquids
J. Phys. Chem. B 125, 281-286 (2021).
DOI: 10.1021/acs.jpcb.0c09278| PDF
(17 citations)

2020
V. Overbeck, B. Golub, H. Schröder, A. Appelhagen, D. Paschek, K. Neymeyer, R. Ludwig
Probing relaxation models by means of Fast Field-Cycling relaxometry, NMR spectroscopy and molecular dynamics simulations: Detailed insight into the translational and rotational dynamics of a protic ionic liquid
J. Mol. Liq. 319, 114207 (2020).
DOI: 10.1016/j.molliq.2020.114207| PDF
(14 citations)
A. Strate, J. Neumann, T. Niemann, P. Stange, D. Paschek, A.G. Stepanov, A.E. Khudozhitkov, D.I. Kolokolov, R. Ludwig
Counting cations involved in cationic clusters of hydroxy-functionalized ionic liquids by means of infrared and solid-state NMR spectroscopy
Phys. Chem. Chem. Phys. 22, 6861-6867 (2020).
DOI: 10.1039/d0cp00303d| PDF
(17 citations)
E.A. Shelepova, D. Paschek, R. Ludwig, N.N. Medvedev
Comparing the void space and long-range structure of an ionic liquid with a neutral mixture of similar sized molecules
J. Mol. Liq. 299, 112121 (2020).
DOI: 10.1016/j.molliq.2019.112121| PDF
(9 citations)

2019
A.E. Khudozhitkov, V. Overbeck, P. Stange, A. Strate, D. Zaitsau, A. Appelhagen, D. Michalik, A.G. Stepanov, D.I. Kolokolov, D. Paschek, R. Ludwig
Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times: the model case of hydrogen bonded ionic liquids
Phys. Chem. Chem. Phys. 21, 25597-25605 (2019).
DOI: 10.1039/c9cp04983e| PDF
(9 citations)
A.E. Khudozhitkov, J. Neumann, T. Niemann, D.H. Zaitsau, P. Stange, D. Paschek, A. Stepanov, D. Kolokolov, R. Ludwig
Hydrogen bonding between ions of like charge in ionic liquids characterized by NMR deuteron quadrupole coupling constants - Comparison with salt bridges and molecular systems
Angew. Chem. Int. Ed. 58, 17863-17871 (2019).
DOI: 10.1039/10.1002/anie.201912476| PDF
(45 citations)

A.E. Khudozhitkov, J. Neumann, T. Niemann, D.H. Zaitsau, P. Stange, D. Paschek, A. Stepanov, D. Kolokolov, R. Ludwig
Hydrogen bonding between ions of like charge in ionic liquids characterized by NMR deuteron quadrupole coupling constants - Comparison with salt bridges and molecular systems
Angew. Chem. Int. Ed. 131, 18027-18035 (2019).
DOI: 10.1039/10.1002/anie.201912476| PDF
(45 citations)
D.H. Zaitsau, J. Neumann, T. Niemann, A. Strate, D. Paschek, S.P. Verevkin, R. Ludwig
Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations.
Phys. Chem. Chem. Phys. 21, 20308-20314 (2019).
DOI: 10.1039/c9cp04337c| PDF
(14 citations)
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).
DOI: 10.1002/anie.201904712| PDF
(44 citations)

T. Niemann, J. Neumann, P. Stange, R. Ludwig, S. Gartner, T.G.A. Young, D. Paschek, G.G. Warr, R. Atkin
Die zweigesichtige Natur der Wasserstoffbrückenbindung in hydroxylfunktionalisierten ionischen Flüssigkeiten, offenbart durch Neutronendiffraktometrie und Molekulardynamik-Simulation
Angew. Chem. 131, 13019-13024 (2019).
DOI: 10.1002/ange.201904712| PDF
(44 citations)

2018
A. Khudozhitkov, P. Stange, A.-M. Bonsa, V. Overbeck, A. Appelhagen, A. Stepanov, D. Kolokolov, D. Paschek, R. Ludwig
Dynamical heterogeneities in ionic liquids as revealed from deuteron NMR
Chem. Commun. 54, 3098-3101 (2018).
DOI: 10.1039/c7cc09440j| PDF
(22 citations)
A. Strate, V. Overbeck, V. Lehde, J. Neumann, A.-M. Bonsa, T. Niemann, D. Paschek, D. Michalik, R. Ludwig
The influence of like-charge attraction on the structure and dynamics of ionic liquids: NMR chemical shifts, quadrupole coupling constants, rotational correlation times and failure of Stokes-Einstein-Debye
Phys. Chem. Chem. Phys. 20, 5617-5625 (2018).
DOI: 10.1039/C7CP06454C| PDF
(24 citations)
A. Strate, J. Neumann, V. Overbeck, A.-M. Bonsa, D. Michalik, D. Paschek, R. Ludwig
Rotational and Translational Dynamics and Their Relation to Hydrogen Bond Life-Times in an Ionic Liquid by Means of NMR Relaxation Time Experiments and Molecular Dynamics Simulation
J. Chem. Phys. 148 193843 (2018).
Special Topic: Chemical Physics of Ionic Liquids
DOI: 10.1063/1.5011804| PDF
(20 citations)
J. Neumann, B. Golub, L.-M. Odebrecht, R. Ludwig, D. Paschek
Revisiting Imidazolium Based Ionic Liquids: Effect of the Conformation Bias of the [NTf₂] Anion Studied By Molecular Dynamics Simulations
J. Chem. Phys. 148, 193828 (2018).
Special Topic: Chemical Physics of Ionic Liquids
DOI: 10.1063/1.5013096| PDF
(42 citations)

2017
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).
DOI: 10.1002/anie.201708340| PDF
(35 citations)

A. E. Khudozhitkov, P. Stange, B. Golub, D. Paschek, A.G. Stepanov, D.I. Kolokolov, R. Ludwig
Charakterisierung von Wasserstoffbrücken zwischen Ionen in protischen ionischen Flüssigkeiten mittels NMR-Deuteron-Quadrupol-Kopplungskonstanten - Unterschiede zu H-Brücken in Amiden, Peptiden und Proteinen
Angew. Chem. 129, 14500-14505 (2017).
DOI: 10.1002/ange.201708340| PDF
(35 citations)
R. Dragomirova, M. Namayandeh Jorabchi, D. Paschek, S. Wohlrab
Operational criteria for the separation of alkanes by zeolite membranes
Chemie Ingenieur Technik 89, 926-934 (2017).
DOI: 10.1002/cite.201600178| PDF
(14 citations)
A.-M. Bonsa, D. Paschek, D. Zaitsau, V. Emel'yaneko, S. Verevkin, R. Ludwig
The relation between vaporization enthalpies and viscosities: Eyring's theory applied to selected ionic liquids
ChemPhysChem 18, 1242-1246 (2017).
DOI: 10.1002/cphc.201700138| PDF
(11 citations)
D. Paschek, R. Ludwig, J. Samios
Editorial of Special Issue ELMG/JMLG 2015
Journal of Molecular Liquids 223, 1 (2017).
DOI: 10.1016/j.molliq.2016.12.049| PDF
D. Kerlé, M. Namayandeh-Jorabchi, R. Ludwig, S. Wohlrab, D. Paschek
A Simple Guiding Principle for the Temperature Dependence of the Solubility of Light Gases in Imidazolium-based Ionic Liquids Derived from Molecular Simulations
Phys. Chem. Chem. Phys. 19, 1770-1780 (2017).
DOI: 10.1039/C6CP06792A| PDF
(30 citations)

2016
M. Strauch, A.-M. Bonsa, B. Golub, V. Overbeck, D. Michalik, D. Paschek, R. Ludwig
Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquids
Phys. Chem. Chem. Phys. 18, 17788-17794 (2016).
DOI: 10.1039/c6cp01462c| PDF
(24 citations)

2015
D. Paschek
Physikalische und chemischen Eigenschaften des Eises und seine Bedeutung
Kapitel 1.1 in Warnsignal Klima: Das Eis der Erde, Herausgeber: Lozán, J. L., H. Grassl, D. Kasang, D. Notz, H. Escher-Vetter. Universtät Hamburg.
DOI: 10.2312/warnsignal.klima.eis-der-erde.03| PDF
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).
Special Issue: Solvation Science (Bunsentagung Bochum 2015)
DOI: 10.1039/C4CP05432F| PDF
(78 citations)
K. Fumino, V. Fossog, P. Stange, D. Paschek, R. Hempelmann, R. Ludwig
Controlling the Subtle Energy Balance in Protic Ionic Liquids: Dispersion Forces Compete with Hydrogen Bonds
Angew. Chem. Int. Ed. 54, 2792-2795 (2015).
DOI: 10.1002/anie.201411509| PDF
(81 citations)

K. Fumino, V. Fossog, P. Stange, D. Paschek, R. Hempelmann, R. Ludwig
Steuerung der subtilen Energiebalance in protischen ionischen Flüssigkeiten: Dispersionskräfte im Wettstreit mit Wasserstoffbrücken
Angew. Chem. 127, 2834-2837 (2015).
DOI: 10.1002/ange.201411509| PDF
(81 citations)
K. Fumino, A.-M. Bonsa, B. Golub, D. Paschek, R. Ludwig
Non-Ideal Mixing Behavior of Hydrogen Bonding in Mixtures of Protic Ionic Liquids
ChemPhysChem 16, 299-304 (2015).
DOI: 10.1002/cphc.201402760| PDF
(52 citations)

2014
D. Paschek
Physikalische Chemie im Computer
heuler - Das Studentenmagazin der Uni Rostock 104, 18-19 (2014).
PDF
R. Dragomirova, M. Stöhr, C. Hecker, U. Lubenau, D. Paschek, S. Wohlrab
Desorption-Controlled Separation of Natural Gas Alkanes by Zeolite Membranes
R. Soc. Chem. Adv. 4, 59831-59834 (2014).
DOI: 10.1039/c4ra13103g| PDF
(9 citations)
D. Paschek, R. Ludwig
Advancing into Water's "No Man's Land": Two Liquid States?
Angew. Chem. Int. Ed. 53, 11699-11701 (2014).
DOI: 10.1002/anie.201408057| PDF
(10 citations)

D. Paschek, R. Ludwig
Angriff auf das "Niemandsland" des Wassers: Zwei Flüssigkeiten?
Angew. Chem. 126, 11888-11890 (2014).
DOI: 10.1002/ange.201408057| PDF
(10 citations)
K. Neubauer, R. Dragomirova, M. Stöhr, R. Mothes, U. Lubenau, D. Paschek, S. Wohlrab
Combination of Membrane Separation and Gas Condensation of Advanced Natural Gas Conditioning
J. Membrane Sci. 453, 100-107 (2014).
DOI: 10.1016/j.memsci.2013.10.060| PDF
(15 citations)

2013
K. Neubauer, U. Lubenau, C. Hecker, B. Lücke, D. Paschek, S. Wohlrab
Abreicherung von Flüssiggas aus Erdgas mittels Zeolithmembranen
Chemie Ingenieur Technik 85, 713-722 (2013).
DOI: 10.1002/cite.201200108| PDF
(5 citations)
D. Kerlé, R. Ludwig, D. Paschek
The Influence of Water on the Solubility of Carbon Dioxide in Imidazolium Based Ionic Liquids
Z. Phys. Chem. 227, 167-176 (2013).
Special Issue dedicated to Professor Andreas Heintz
DOI: 10.1524/zpch.2013.0344| PDF
(15 citations)

2012
T Köddermann, S. Klembt, U. Kragl, D. Klasen, D. Paschek, R. Ludwig
The Effect of Neutral Ion Aggregate Formation on the Electrical Conductivity of the Ionic Liquid 1-n-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and its Mixtures with Chloroform: Experiments and MD Simulations
ChemPhysChem 13, 1748-1752 (2012).
Special Issue: Ionic Liquids
DOI: 10.1002/cphc.201100838| PDF
(28 citations)
S. Hempel, J. Fischer, D. Paschek, G. Sadowski
Activity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration
Soft Materials 10, 26-41 (2012).
Special Issue: Molecular Modeling and Simulation in Process and Materials Engineering
DOI: 10.1080/1539445X.2011.599698| PDF
(25 citations)
K. Neubauer, S. Wohlrab, D. Paschek, U. Lubenau
MFI Membranes for the Separation of Liquefied Petroleum Gas from Methane
Procedia Eng. 44, 1138-1140 (2012).
DOI: 10.1016/j.proeng.2012.08.704| PDF

2011
D. Paschek, R. Day, A.E. García
Influence of Water-Protein Hydrogen Bonding on the Stability of Trp-Cage Miniprotein. A Comparison Between the TIP3P and TIP4P-Ew Water Models
Phys. Chem. Chem. Phys. 13, 19840-19847 (2011).
Themed Issue: The Physics and Chemistry of Water and Ice
DOI: 10.1039/c1cp22110h| PDF
(74 citations)
Z. Papanyan, C. Roth, D. Paschek, R. Ludwig
Understanding the dissolution of polyols by ionic liquids using the example of a well defined model compound
ChemPhysChem 12, 2400-2404 (2011).
DOI: 10.1002/cphc.201100437| PDF
(22 citations)
T. Peppel, C. Roth, K. Fumino, D. Paschek, M. Köckerling, R. Ludwig
The influence of H-bond defects on the properties of ionic liquids
Angew. Chem. Int. Ed. 50, 6661-6665 (2011).
DOI: 10.1002/anie.201100199| PDF
(113 citations)

T. Peppel, C. Roth, K. Fumino, D. Paschek, M. Köckerling, R. Ludwig
Der Einfluss von Wasserstoffbrückendefekten auf die Eigenschaften ionischer Flüssigkeiten
Angew. Chem. 123, 6791-6795 (2011).
DOI: 10.1002/ange.201100199| PDF
(113 citations)
J. Neuefeind, C.J. Benmore, J.K.R. Weber, D. Paschek
More accurate X-ray scattering data of deeply supercooled bulk liquid water
Mol. Phys. 109, 279-288 (2011).
DOI: 10.1080/00268976.2010.520040| PDF
(38 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).
DOI: 10.1002/anie.201004501| PDF
(82 citations)

D. Paschek, R. Ludwig
Ionenabhängige Struktur und Dynamik von Wassermolekülen jenseits der ersten Hydrathülle
Angew. Chem. 123, 368-370 (2011).
DOI: 10.1002/ange.201004501| PDF
(82 citations)
R. Ludwig, D. Paschek
Cavity model challenged: The hydrated electron is localized in regions of enhanced water density
ChemPhysChem 12, 75-77 (2011).
DOI: 10.1002/cphc.201000810| PDF
(5 citations)

2010
H. Conrad, F. Lehmkühler, C. Sternemann, A. Sakko, D. Paschek, L. Simonelli, S. Huotari, O. Feroughi, M. Tolan, K. Hämäläinen
Tetrahydrofuran clathrate hydrate formation
ESRF Highlights 2010, 22-23 (2010).
PDF
R. Day, D. Paschek, A.E. García
Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage miniprotein
Proteins: Structure, Function and Bioinformatics 78, 1889-1899 (2010).
DOI: 10.1002/prot.22702| PDF
(171 citations)
D. R. Canchi, D. Paschek, A.E. García
An equilibrium study of protein denaturation by urea
J. Am. Chem. Soc. 132, 2338-2344 (2010).
DOI: 10.1021/ja909348c| PDF
(253 citations)
D. Paschek, J. Holzmann, R. Ludwig
Computer Simulation Studies of Heat Capacity Effects associated with Hydrophobic Effects
Chapter in "Heat Capacities: Liquids, Solutions, and Vapours", edited by E. Wilhelm and T.M. Letcher. RSC Publishing, 436-456 (2010).
DOI: 10.1039/9781847559791-00436| PDF

2009
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).
DOI: 10.1103/PhysRevLett.103.218301| PDF
(53 citations)
R. Ludwig, D. Paschek
Preface to the special issue on the occasion of Alfons Geiger's 65th birthday
Z. Phys. Chem. 223, 935-937 (2009).
Special Issue: Water in Chemistry, Biology, and Physics
DOI: 10.1524/zpch.2009.6068| PDF
D. Paschek
How does Solute-Polarization Affect the Hydrophobic Hydration of Methane?
Z. Phys. Chem. 223, 1091-1104 (2009).
Special Issue: Water in Chemistry, Biology, and Physics
DOI: 10.1524/zpch.2009.6060| PDF
(9 citations)
D. Kerlé, R. Ludwig, A. Geiger, D. Paschek
Temperature Dependence of the Solubility of Carbon Dioxide in Imidazolium-based Ionic Liquids
J. Phys. Chem. B 113, 12727-12735 (2009).
DOI: 10.1021/jp9055285| PDF
(105 citations)
R. Ludwig und D. Paschek
Bunsenkolloquium in Dortmund: Alte Weisheiten und neue Erkenntnisse über das Wasser
Bunsen-Magazin 11. Jahrgang, 5/2009, 195-196.
PDF
R. Ludwig, D. Paschek
Applying the inductive effect for synthesizing low melting and low viscous imidazolium-based ionic liquids
ChemPhysChem 10, 516-519 (2009).
DOI: 10.1002/cphc.200800730| PDF
(21 citations)
V.P. Voloshin, N.N. Medvedev, D. Paschek, A. Appelhagen, A. Geiger
Structural Heterogeneity in Liquid n-Octane and iso-Octane. Analysis of Computer Models
in "Structure and Dynamics of Molecular Systems", Collection of Papers, Issue XVI, Part2 , pp. 224-229, Yoschkar-Ola, Ufa, Kasan, Moscow (2009).
PDF
A. Geiger, D. Paschek
Properties of Water
Wiley Encyclopedia of Chemical Biology , 1st Ed., Vol.1, John Wiley & Sons (2009).
DOI: 10.1002/9780470048672.wecb627| PDF

2008
J. Holzmann, R. Ludwig, A. Geiger, D. Paschek
Temperature and concentration effects on the solvophobic solvation of methane in aqueous salt solutions
ChemPhysChem 9, 2722-2730 (2008).
Topical Issue: Water at Molecular Interfaces
DOI: 10.1002/cphc.200800544| PDF
(13 citations)
D. Paschek, A. Rüppert, A. Geiger
Thermodynamical and structural characterization of the transformation from a metastable low-density to a very-high-density form of supercooled TIP4P-Ew model water
ChemPhysChem 9, 2737-2741 (2008).
Topical Issue: Water at Molecular Interfaces
DOI: 10.1002/cphc.200800539| PDF
(55 citations)
D. Paschek, M. Pühse, A. Perez-Goicochea, S. Gnanakaran, A.E. García, R. Winter, A. Geiger
The Solvent Dependent Shift of the Amide-I Band of a Fully Solvated Peptide in Methanol/Water Mixtures as a Local Probe for the Solvent Composition in the Peptide/Solvent Interface
ChemPhysChem 9, 2742-2750 (2008).
Topical Issue: Water at Molecular Interfaces
DOI: 10.1002/cphc.200800540| PDF
(14 citations)
D. Paschek, S. Hempel, A.E. García
Computing the Stability Diagram of the Trp-Cage Miniprotein
Proc. Natl. Acad. Sci. USA 105, 17754-17759 (2008).
DOI: 10.1073/pnas.0804775105| PDF
(144 citations)
T. Köddermann, R. Ludwig, D. Paschek
On the Validity of Stokes-Einstein and Stokes-Einstein-Debye Relations in Ionic Liquids and Ionic Liquids Mixtures
ChemPhysChem 9, 1851-1858 (2008).
DOI: 10.1002/cphc.200800102| PDF
(146 citations)
D. Paschek, A. Geiger, J. Fischer, G. Sadowski
Computing Activity Coefficients of Binary Lennard-Jones-Mixtures by Gibbs-Duhem Integration
Z. Phys. Chem. 222, 687-694 (2008).
DOI: 10.1524/zpch.2008.5319| PDF
(7 citations)
D. Paschek, T. Köddermann, R. Ludwig
The Solvophobic Solvation and Interaction of Small Apolar Particles in Imidazolium-Based Ionic Liquids
Phys. Rev. Lett. 100, 115901 (2008).
DOI: 10.1103/PhysRevLett.100.115901| PDF
(19 citations)
T. Köddermann, R. Ludwig, D. Paschek
Ionic Liquids: Dissecting the Enthalpies of Vaporization
ChemPhysChem 9, 549-555 (2008).
DOI: 10.1002/cphc.200700814| PDF
(119 citations)
J. Fischer, D. Paschek, A. Geiger, G. Sadowski
Modeling of aqueous (poly oxyethylene) solutions: 2. Mesoscale simulations
J. Phys. Chem B 112, 13561-13571 (2008).
DOI: 10.1021/jp805770q| PDF
(52 citations)
J. Fischer, D. Paschek, A. Geiger, G. Sadowski
Addition/Correction: Modeling of aqueous (poly oxyethylene) solutions: 1. Atomistic simulations
J. Phys. Chem. B 112, 8849-8850 (2008).
DOI: 10.1021/jp8038016| PDF
(20 citations)
J. Fischer, D. Paschek, A. Geiger, G. Sadowski
Modeling of aqueous (poly oxyethylene) solutions: 1. Atomistic simulations
J. Phys. Chem. B 112, 2388-2398 (2008).
DOI: 10.1021/jp0765345| PDF
(85 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).
DOI: 10.1021/ja074191i| PDF
(123 citations)

2007
T. Köddermann, R. Ludwig, D. Paschek
Molecular Dynamics of Ionic Liquids - A Reliable Description of Structure, Dynamics and Thermodynamics
ChemPhysChem 8, 2464-2470 (2007).
DOI: 10.1002/cphc.200700552| PDF
(356 citations)
J. Holzmann, R. Ludwig, A. Geiger, D. Paschek
Pressure and salt effects in simulated water: Two sides of the same coin?
Angew. Chem. Int. Ed. 46, 8907-8911 (2007).
DOI: 10.1002/anie.200702736| PDF
(73 citations)

J. Holzmann, R. Ludwig, A. Geiger, D. Paschek
Druck- und Salzeffekte in simuliertem Wasser: zwei Seiten einer Medaille ?
Angew. Chem. 119, 9065-9069 (2007).
DOI: 10.1002/ange.200702736| PDF
(73 citations)
R. R. Burri, D. Paschek, A. Geiger
REMD Simulation of Abeta16-22 aggregation in explicit solvent
Proceedings of thei NIC Workshop "From Computational Biophysics to Systems Biology (CBSB07)", 2nd-4th May 2007 in Juelich, NIC Series, Vol. 36, pp. 91-94 (2007).
PDF
D. Paschek, H. Nymeyer, A.E. García
Replica Exchange Simulation of Reversible Folding/Unfolding of the Trp-Cage Miniprotein in Explicit Solvent: On the Structure and Possible Role of Internal Water
J. Struct. Biol. 157, 524-533 (2007).
Special Issue: Advances in Molecular Dynamics Simulations
DOI: 10.1016/j.jsb.2006.10.031| PDF
(112 citations)

2006
D. Paschek, S. Hufnagel, A. Geiger
Monte Carlo Simulation der Adsorption von Stickstoff und Kohlendioxid in MFI- und DDR-Zeolithen
Abschlussbericht Teilprojekt 3 "Energieforschungsverbund Ruhr" (2006).
PDF
M.G. Alinchenko, A.V. Anikeenko, V.P. Voloshin, N.N. Medvedev, D. Paschek, A. Appelhagen, A. Geiger
Spatial Correlations of Interatomic Voids in Molecular Liquids Studied by Delaunay Simplices
J. Struct. Chem. 47, S119-S125 (2006).
DOI: 10.1007/s10947-006-0386-5| PDF
(3 citations)
A.E. García, H. Herce, D. Paschek
Simulations of Temperature and Pressure Unfolding of Peptides and Proteins with Replica Exchange Molecular Dynamics
Annu. Rep. Comput. Chem. 2, 83-95 (2006).
DOI: 10.1016/S1574-1400(06)02005-6| PDF
(39 citations)
D. Paschek, A. Geiger , M. J. Herve, D. Suter
Adding Salt to an Aqueous Solution of t-Butanol: Is Hydrophobic Association Enhanced or Reduced?
J. Chem. Phys. 124, 154508 (2006).
DOI: 10.1063/1.2188398| PDF
(21 citations)
P. E. Krouskop, J. D. Madura, D. Paschek, A. Krukau
Solubility of simple, non-polar compounds in TIP4P-Ew
J. Chem. Phys. 124, 016012 (2006).
DOI: 10.1063/1.2138704| PDF
(21 citations)

2005
N.N. Medvedev, A.V. Anikeenko, M.G. Anlinchenko, V.P. Voloshin, D. Paschek, A. Appelhagen, A. Geiger
Application of Voronoi diagrams for calculation of the radial correlation of the intermolecular voids
Proceedings of the Second International Symposium on Voronoi Diagrams in Science and Engineering, Hanyang University, Seoul, Korea October 10-13, Pages 358-367, 2005.
PDF
D. Paschek, S. Nonn, A. Geiger
Low-Temperature and High-Pressure Induced Swelling of a Hydrophobic Polymer-Chain in Aqueous Solution
Phys. Chem. Chem. Phys. 7, 2780-2786 (2005).
DOI: 10.1039/b506207a| PDF
(34 citations)
D. Paschek
How the Liquid-Liquid Transition Affects Hydrophobic Hydration in Deeply Supercooled Water
Phys. Rev. Lett. 94 , 217802 (2005).
DOI: 10.1103/PhysRevLett.94.217802| PDF
(173 citations)
D. Paschek, S. Gnanakaran, A.E. García
Simulations of the pressure and temperature unfolding of an alpha-helical peptide.
Proc. Natl. Acad. Sci. USA 102, 6765-6770 (2005).
Chemical Theory and Computation Special Feature
DOI: 10.1073/pnas.0408527102| PDF
(104 citations)
R. Ludwig, D. Paschek
Wasser: Anomalien und Rätsel
Chemie in unserer Zeit 39, 164-175 (2005).
DOI: 10.1002/ciuz.200400341| PDF
(19 citations)

2004
D. Paschek
Volume,Temperature-Replica Exchange Molecular Dynamics with the GROMACS 3.2.1 Simulation Package. RPMDRUN - A mini-HOWTO,
published on the Web 2004.
PDF
D. Paschek, A.E. García
Reversible temperature and pressure denaturation of a protein fragment: A replica exchange molecular dynamics simulation study
Phys. Rev. Lett. 93 , 238105 (2004).
DOI: 10.1103/PhysRevLett.93.238105| PDF
(135 citations)
R. Krishna, D. Paschek, R. Baur
Modelling the occupancy dependence of diffusivities in zeolites
Micropor. Mesopor. Mater. 76 , 233-246 (2004).
DOI: 10.1016/j.micromeso.2004.08.014| PDF
(99 citations)
A. Geiger, I. Brovchenko, D. Paschek
Molekulare Eigenschaften und Funktion des Wassers
UniReport - Berichte aus der Forschung der Universität Dortmund 37 (Sonderheft Chemiedozententagung), 48-50 (2004).
PDF
D. Paschek
Wasseroberflächen, nicht oberflächlich betrachtet
Physik Journal 3 Nr. 4, 18-19 (2004).
PDF
D. Paschek
Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: A detailed structural and energetical analysis based on molecular dynamics simulations
J. Chem. Phys. 120, 10605-10617 (2004).
DOI: 10.1063/1.1737294| PDF
(71 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).
DOI: 10.1063/1.1652015| PDF
(264 citations)

2003
D. Paschek, A. Geiger
MOSCITO 4: User's Guide and Manual
published on the Web 2003.
PDF
I. Brovchenko, A. Geiger, A. Oleinikova, D. Paschek
Phase Coexistence and Dynamic Properties of Water in Nanopores
Europ. Phys. J. E 12 , 69-76 (2003).
DOI: 10.1140/epje/i2003-10028-4| PDF
(56 citations)
A. Geiger, M. Kleene, D. Paschek, A. Rehtanz
Mechanisms of the Molecular Mobility of Water
J. Mol. Liq. 106 , 131-146 (2003).
Special Issue: In Honour of Professor O. Ya. Samoilov
DOI: 10.1016/S0167-7322(03)00102-8| PDF
(40 citations)

2002
R. Krishna, D. Paschek
Verification of the Maxwell-Stefan Theory for Diffusion of Three-Component Mixtures in Zeolites, Tracer Diffusion in Zeolites
Chem. Eng. J. 87 , 1-9 (2002).
DOI: 10.1016/S1385-8947(01)00187-5| PDF
(27 citations)
R. Krishna, D. Paschek
Self-diffusivities in multicomponent mixtures in zeolites
Phys. Chem. Chem. Phys. 4 , 1891-1898 (2002).
DOI: 10.1039/b200612j| PDF
(69 citations)
R. Krishna, D. Paschek
Verification of the Maxwell-Stefan Theory for Tracer Diffusion in Zeolites
Chem. Eng. J. 85 , 7-15 (2002).
DOI: 10.1016/S1385-8947(01)00136-X| PDF
(27 citations)

2001
D. Paschek, R. Krishna
Kinetic Monte Carlo Simulations of Transport Diffusivities of Binary Mixtures in Zeolites
Phys. Chem. Chem. Phys. 3 , 3185-3191 (2001).
DOI: 10.1039/b101982l| PDF
(36 citations)
I. Brovchenko, A. Geiger, D. Paschek
Simulation of Confined Water in Equilibrium with a Bulk Reservior
Fluid Phase Equilibria 183-184 , 331-339 (2001).
DOI: 10.1016/S0378-3812(01)00445-9| PDF
(29 citations)
D. Paschek, R. Krishna
Monte Carlo Simulation of Sorption and Diffusion of Isobutane in Silicalite
Chem. Phys. Lett. 342 , 148-154 (2001).
DOI: 10.1016/S0009-2614(01)00382-7| PDF
(31 citations)
R. Krishna, D. Paschek
Molecular Simulations of Adsorption and Siting of Light Alkanes in Silicalite-1
Phys. Chem. Chem. Phys. 3, 453-462 (2001).
DOI: 10.1039/b007987l| PDF
(68 citations)
D. Paschek, R. Krishna
Inter-Relation Between Self- and Jump-Diffusivities in Zeolites
Chem. Phys. Lett. 333 , 278-284 (2001).
DOI: 10.1016/S0009-2614(00)01363-4| PDF
(42 citations)
D. Paschek, R. Krishna
Diffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo vs Molecular Dynamics Simulations
Langmuir 17 , 247-254 (2001).
DOI: 10.1021/la000695h| PDF
(63 citations)

2000
R. Krishna, D. Paschek
Separation of Hydrocarbon Mixtures using Zeolite Membranes: A modelling approach combining molecular simulations with the Maxwell-Stefan theory
Separation and Purification Technology 21 , 111-136 (2000).
DOI: 10.1016/S1383-5866(00)00196-9| PDF
(97 citations)
R. Krishna, D. Paschek
Permeation of Hexane Isomers Across ZSM-5 Zeolite Membranes
Ind. Eng. Chem. Res. 39, 2618-2622 (2000).
DOI: 10.1021/ie990912d| PDF
(42 citations)
I. Brovchenko, D. Paschek, A. Geiger
Gibbs Ensemble Simulation of Water in Spherical Cavities
J. Chem. Phys. 113, 5026-5036 (2000).
DOI: 10.1063/1.1289246| PDF
(61 citations)
F. Eikelschulte, S. Y. Yakovenko, D. Paschek, A. Geiger
Electrostatic Properties of Cyano-containing Mesogens
Liq. Cryst. 27 , 1137-1146 (2000).
DOI: 10.1080/02678290050121971| PDF
(13 citations)
D. Paschek, R. Krishna
Monte Carlo Simulations on Self- and Transport-Diffusivities of 2-Methylhexane in Silicalite
Phys. Chem. Chem. Phys. 2, 2389-2394 (2000).
DOI: 10.1039/b000718h| PDF
(55 citations)

1999
D. Paschek, TH. Engels, W. von Rybinski, A. Geiger
Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study
in 'Scientific Computing in Chemical Engineering II', ed. by F. Keil, W. Mackens, H. Voss, J. Werther, pp.126-133, Springer 1999.
DOI: 10.1007/978-3-642-60185-9_13| PDF
D. Paschek
Molekulardynamik Simulation der hydrophoben Hydratation nichtionischer Tenside
Dissertation, Mainz-Verlag, Aachen, (1999).
PDF
A. Geiger, F. Eikelschulte, D. Paschek
Molekulardynamische Simulation komplexer Flüssigkeiten
in 'Chemische Forschung in Dortmund', Uni-Report, Mai 1999, pp. 56-60.
D. Paschek, T. Engels, A. Geiger, W. von Rybinski
MD-Simulation Study of the Hydrophobic Hydration of Nonionic Surfactants
Colloids and Surfaces A 156, 489-500 (1999).
DOI: 10.1016/S0927-7757(99)00106-5| PDF
(8 citations)
D. Paschek, A. Geiger
Simulation Study on the Diffusive Motion in Deeply Supercooled Water
J. Phys. Chem. B 103, 4139-4146 (1999).
C. Austen Angell Festschrift
DOI: 10.1021/jp984075p| PDF
(73 citations)

1998
D. Paschek, S.Y. Yakovenko, A.A. Muravski, A. Geiger
Atomistic Modelling of Ferroelectric Liquid Crystals
Ferrolelectrics 212, 45-53 (1998).
DOI: 10.1080/00150199808217350| PDF
(3 citations)

1995
F. Rittner, D. Paschek, B. Boddenberg
Simulation Studies on the Adsorption of Xenon on the (110) Face of Rutile
Langmuir 11, 3097-3103 (1995).
DOI: 10.1021/la00008a040| PDF
(14 citations)
D. Paschek, A. Geiger
Molecular Dynamics Simulations of Ammonia Adsorbed on Titanium Dioxide (Rutile) Surfaces
AIP Conference Proceedings 330, 349-355 (1995).
DOI: 10.1063/1.47769| PDF

1993
G. Krömer, D. Paschek, A. Geiger
Molecular Dynamics Simulation Study of Isotropic and Nematic PCH-5
Ber. Bunsenges. Phys. Chem. 97, 1188-1192 (1993).
Special Issue: Neue Eigenschaften und Anwendungen von Flüssigkristallen (Bunsentagung Dresden 1993)
DOI: 10.1002/bbpc.19930971003| PDF
(21 citations)

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