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Chemie in unserer Zeit 39 (2005)
EMLG/JMLG Special Issue (2017)



Chemie in unserer Zeit 39 (2005)
Chemie in unserer Zeit (2005)


Z. Phys. Chem. 223, Issue 9 (2009)
ZPC Special Issue (2009)

Journal Club

Praktikum

Malente XII

EMLG-Meeting

Bunsen-Kolloquium
Physikalische und Theoretische Chemie

Publications/Citations Dietmar Paschek


Complete List of Publications (Print Version) PDF

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publications in preparation


    2024

  1. 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. 160, 074102 (2024).
    JCP EP: Editor's Pick
    DOI: 10.1063/5.0191052| PDF
    arXiv: DOI: 10.48550/arXiv.2312.02712
    Erratum: PDF

  2. 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

  3. 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
    (1 citation)

    2023

  4. 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
    (5 citations)

  5. 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

  6. 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

  7. 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)

  8. 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
    (2 citations)

  9. 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

    2022

  10. 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)

  11. 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
    (2 citations)

  12. 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
    (2 citations)

    2021

  13. 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)

  14. 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)

  15. 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)

  16. D. Paschek
    Erstes Online Bunsen-Kolloquium in Rostock: Brücken in flüssigem Salz
    Bunsen-Magazin 23. Jahrgang, 3/2021, 155-156.
    PDF

  17. 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)

  18. 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
    (16 citations)

  19. 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
    (16 citations)

    2020

  20. 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
    (12 citations)

  21. 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)

  22. 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

  23. 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
    (8 citations)

  24. 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
    (42 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
    (42 citations)

  25. 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
    (13 citations)

  26. 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
    (39 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
    (39 citations)

    2018

  27. 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
    (21 citations)

  28. 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)

  29. 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)

  30. 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
    (40 citations)

    2017

  31. 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
    (33 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
    (33 citations)

  32. 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
    (13 citations)

  33. 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
    (10 citations)

  34. 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

  35. 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
    (29 citations)

    2016

  36. 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
    (23 citations)

    2015

  37. 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

  38. 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
    (75 citations)

  39. 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
    (78 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
    (78 citations)

  40. 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

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

  42. 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)

  43. 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)

  44. 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
    (14 citations)

    2013

  45. 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)

  46. 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

  47. 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)

  48. 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
    (24 citations)

  49. 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

  50. 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
    (72 citations)

  51. 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)

  52. 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
    (110 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
    (110 citations)

  53. 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)

  54. 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
    (77 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
    (77 citations)

  55. 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

  56. 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

  57. 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
    (170 citations)

  58. 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
    (245 citations)

  59. 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

  60. 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
    (51 citations)

  61. 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

  62. 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)

  63. 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
    (103 citations)

  64. 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

  65. 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)

  66. 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

  67. 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

  68. 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)

  69. 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)

  70. 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)

  71. 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)

  72. 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
    (145 citations)

  73. 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)

  74. 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)

  75. 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)

  76. 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
    (50 citations)

  77. 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
    (19 citations)

  78. 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)

  79. 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
    (122 citations)

    2007

  80. 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
    (350 citations)

  81. 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
    (70 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
    (70 citations)

  82. 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

  83. 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
    (111 citations)

    2006

  84. 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

  85. 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
    (2 citations)

  86. 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)

  87. 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
    (20 citations)

  88. 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

  89. 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

  90. 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)

  91. 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
    (172 citations)

  92. 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)

  93. 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

  94. 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

  95. 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
    (133 citations)

  96. 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
    (96 citations)

  97. 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

  98. D. Paschek
    Wasseroberflächen, nicht oberflächlich betrachtet
    Physik Journal 3 Nr. 4, 18-19 (2004).
    PDF

  99. 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
    (70 citations)

  100. 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
    (261 citations)

    2003

  101. D. Paschek, A. Geiger
    MOSCITO 4: User's Guide and Manual
    published on the Web 2003.
    PDF

  102. 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)

  103. 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

  104. 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)

  105. 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)

  106. 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

  107. 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)

  108. 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)

  109. 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
    (30 citations)

  110. 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
    (67 citations)

  111. 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
    (41 citations)

  112. 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
    (62 citations)

    2000

  113. 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
    (96 citations)

  114. 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
    (41 citations)

  115. 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
    (60 citations)

  116. 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)

  117. 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

  118. 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

  119. D. Paschek
    Molekulardynamik Simulation der hydrophoben Hydratation nichtionischer Tenside
    Dissertation, Mainz-Verlag, Aachen, (1999).
    PDF

  120. A. Geiger, F. Eikelschulte, D. Paschek
    Molekulardynamische Simulation komplexer Flüssigkeiten
    in 'Chemische Forschung in Dortmund', Uni-Report, Mai 1999, pp. 56-60.

  121. 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)

  122. 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

  123. 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

  124. 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)

  125. 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

  126. 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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