D. Paschek

发表

Simulation of the pressure and temperature folding/unfolding equilibrium of a small RNA hairpin.

A. Garcia, D. Paschek, 2008, Journal of the American Chemical Society.

Microsecond simulations of the folding/unfolding thermodynamics of the Trp‐cage miniprotein

A. Garcia, D. Paschek, Ryan Day, 2010, Proteins.

Influence of water-protein hydrogen bonding on the stability of Trp-cage miniprotein. A comparison between the TIP3P and TIP4P-Ew water models.

A. Garcia, D. Paschek, Ryan Day, 2011, Physical chemistry chemical physics : PCCP.

Reversible temperature and pressure denaturation of a protein fragment: a replica exchange molecular dynamics simulation study.

A. Garcia, D. Paschek, 2004, Physical review letters.

Simulations of the pressure and temperature unfolding of an α-helical peptide

A. Garcia, S. Gnanakaran, D. Paschek, 2005 .

Replica exchange simulation of reversible folding/unfolding of the Trp-cage miniprotein in explicit solvent: on the structure and possible role of internal water.

H. Nymeyer, A. Garcia, D. Paschek, 2007, Journal of structural biology.

Gibbs ensemble simulation of water in spherical cavities

D. Paschek, A. Geiger, I. Brovchenko, 2000 .

Spatial correlations of interatomic voids in molecular liquids studied using Delaunay simplices

M. G. Alinchenko, N. N. Medvedev, D. Paschek, 2006 .

Chapter 5 Simulations of Temperature and Pressure Unfolding of Peptides and Proteins with Replica Exchange Molecular Dynamics

A. Garcia, D. Paschek, H. D. Herce, 2006 .

Modeling of aqueous poly(oxyethylene) solutions. 2. Mesoscale simulations.

D. Paschek, G. Sadowski, A. Geiger, 2008, The journal of physical chemistry. B.

Modeling of aqueous poly(oxyethylene) solutions: 1. Atomistic simulations.

D. Paschek, G. Sadowski, A. Geiger, 2008, The journal of physical chemistry. B.

Cavity model challenged: the hydrated electron is localized in regions of enhanced water density.

D. Paschek, R. Ludwig, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study

T. Engels, D. Paschek, A. Geiger, 1999 .

Applying the inductive effect for synthesizing low-melting and low-viscosity imidazolium-based ionic liquids.

D. Paschek, R. Ludwig, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquids.

D. Paschek, R. Ludwig, D. Michalik, 2016, Physical chemistry chemical physics : PCCP.

The influence of hydrogen-bond defects on the properties of ionic liquids.

D. Paschek, R. Ludwig, C. Roth, 2011, Angewandte Chemie.

Simulations of Temperature and Pressure Unfolding of Peptides and Proteins with Replica Exchange Molecular Dynamics

A. Garcia, D. Paschek, H. D. Herce, 2009 .

How the liquid-liquid transition affects hydrophobic hydration in deeply supercooled water.

D. Paschek, 2004, Physical review letters.

Modeling the occupancy dependence of diffusivities in zeolites

D. Paschek, R. Krishna, R. Baur, 2004 .

Self-diffusivities in multicomponent mixtures in zeolites

D. Paschek, R. Krishna, 2002 .

Verification of the Maxwell–Stefan theory for tracer diffusion in zeolites

D. Paschek, R. Krishna, 2002 .

Monte Carlo Simulations of Sorption and Diffusion of Isobutane in Silicalite

D. Paschek, R. Krishna, 2001 .

Inter-relation between self- and jump- diffusivities in zeolites

D. Paschek, R. Krishna, 2001 .

Molecular simulations of adsorption and siting of light alkanes in silicalite-1

D. Paschek, R. Krishna, 2001 .

Permeation of Hexane Isomers across ZSM-5 Zeolite Membranes

D. Paschek, R. Krishna, 2000 .

Monte Carlo simulations of self- and transport-diffusivities of 2-methylhexane in silicalite

D. Paschek, R. Krishna, 2000 .

Verification of the Maxwell-Stefan theory for diffusion of three-component mixtures in zeolites

D. Paschek, R. Krishna, 2002 .

Kinetic Monte Carlo simulations of transport diffusivities of binary mixtures in zeolites

D. Paschek, R. Krishna, 2001 .

Combination of membrane separation and gas condensation for advanced natural gas conditioning

D. Paschek, S. Wohlrab, R. Dragomirova, 2014 .

Diffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo versus Molecular Dynamics Simulations

D. Paschek, R. Krishna, 2001 .

Low-temperature and high-pressure induced swelling of a hydrophobic polymer-chain in aqueous solution.

D. Paschek, A. Geiger, Sascha Nonn, 2005, Physical chemistry chemical physics : PCCP.

MFI Membranes for the Separation of Liquefied Petroleum Gas from Methane

D. Paschek, S. Wohlrab, U. Lubenau, 2012 .

Desorption-controlled separation of natural gas alkanes by zeolite membranes

D. Paschek, S. Wohlrab, R. Dragomirova, 2014 .

Phase coexistence and dynamic properties of water in nanopores

D. Paschek, A. Geiger, A. Oleinikova, 2003, The European physical journal. E, Soft matter.

Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: a detailed structural and energetical analysis based on molecular dynamics simulations.

D. Paschek, 2004, The Journal of chemical physics.

More accurate X-ray scattering data of deeply supercooled bulk liquid water

D. Paschek, C. Benmore, J. Weber, 2011 .

The Relation between Vaporization Enthalpies and Viscosities: Eyring's Theory Applied to Selected Ionic Liquids.

D. Paschek, R. Ludwig, S. Verevkin, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Counting cations involved in cationic clusters of hydroxy-functionalized ionic liquids by means of infrared and solid-state NMR spectroscopy.

P. Stange, D. Paschek, R. Ludwig, 2020, Physical chemistry chemical physics : PCCP.

Controlling the subtle energy balance in protic ionic liquids: dispersion forces compete with hydrogen bonds.

P. Stange, D. Paschek, R. Ludwig, 2015, Angewandte Chemie.

Non-ideal mixing behaviour of hydrogen bonding in mixtures of protic ionic liquids.

D. Paschek, R. Ludwig, K. Fumino, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Temperature dependence of the hydrophobic hydration and interaction of simple solutes: an examination of five popular water models.

D. Paschek, 2003, The Journal of chemical physics.

Advancing into water's "no man's land": two liquid states?

D. Paschek, R. Ludwig, 2014, Angewandte Chemie.

N. N. Medvedev, D. Paschek, R. Ludwig, 2021 .

Hydrogen Bonding Between Ions of Like Charge in Ionic Liquids Characterized by NMR Deuteron Quadrupole Coupling Constants—Comparison with Salt Bridges and Molecular Systems

P. Stange, D. Paschek, R. Ludwig, 2019, Angewandte Chemie.

Why Do Liquids Mix? The Mixing of Protic Ionic Liquids Sharing the Same Cation Is Apparently Driven by Enthalpy, Not Entropy.

D. Paschek, R. Ludwig, Daniel Ondo, 2022, The journal of physical chemistry letters.

How Does Solute-Polarization Affect the Hydrophobic Hydration of Methane?

D. Paschek, 2009 .

Temperature and concentration effects on the solvophobic solvation of methane in aqueous salt solutions.

D. Paschek, R. Ludwig, A. Geiger, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computing the stability diagram of the Trp-cage miniprotein

A. Garcia, D. Paschek, Dietmar Paschek, 2008, Proceedings of the National Academy of Sciences.

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.

D. Paschek, J. Neumann, Johanna Busch, 2021, The Journal of chemical physics.

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.

D. Paschek, R. Ludwig, D. Michalik, 2018, Physical chemistry chemical physics : PCCP.

Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times: the model case of hydrogen bonded ionic liquids.

P. Stange, D. Paschek, R. Ludwig, 2019, Physical chemistry chemical physics : PCCP.

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.

P. Stange, D. Paschek, R. Ludwig, 2017, Angewandte Chemie.

Water, Properties of

D. Paschek, A. Geiger, 2008 .

Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulation.

D. Paschek, R. Ludwig, D. Michalik, 2018, The Journal of chemical physics.

Dynamical heterogeneities in ionic liquids as revealed from deuteron NMR.

P. Stange, D. Paschek, R. Ludwig, 2018, Chemical communications.

Pressure and salt effects in simulated water: two sides of the same coin?

D. Paschek, R. Ludwig, A. Geiger, 2007, Angewandte Chemie.

Molecular Dynamics Simulation Study of Isotropic and Nematic PCH-5

D. Paschek, A. Geiger, G. Krümer, 1993 .

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.

D. Paschek, R. Ludwig, J. Neumann, 2021, The journal of physical chemistry. B.

On the validity of Stokes-Einstein and Stokes-Einstein-Debye relations in ionic liquids and ionic-liquid mixtures.

D. Paschek, R. Ludwig, T. Köddermann, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Activity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration

D. Paschek, G. Sadowski, J. Fischer, 2012 .

Electrostatic properties of cyano-containing mesogens

S. Yakovenko, D. Paschek, A. Geiger, 2000 .

Operational Criteria for the Separation of Alkanes by Zeolite Membranes

D. Paschek, S. Wohlrab, R. Dragomirova, 2017 .

Separation of hydrocarbon mixtures using zeolite membranes: a modelling approach combining molecular simulations with the Maxwell–Stefan theory

D. Paschek, R. Krishna, 2000 .

Equilibrium study of protein denaturation by urea.

A. Garcia, D. Paschek, Deepak R. Canchi, 2010, Journal of the American Chemical Society.

Specific ion effects on water structure and dynamics beyond the first hydration shell.

D. Paschek, R. Ludwig, 2011, Angewandte Chemie.

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

K. Neymeyr, D. Paschek, R. Ludwig, 2020 .

Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations.

D. Paschek, R. Ludwig, Benjamin Golub, 2017, The Journal of chemical physics.

The effect of neutral ion aggregate formation on the electrical conductivity of an ionic liquid and its mixtures with chloroform.

U. Kragl, D. Paschek, R. Ludwig, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular dynamic simulations of ionic liquids: a reliable description of structure, thermodynamics and dynamics.

Ralf Ludwig, Thorsten Köddermann, D. Paschek, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

P. Stange, D. Paschek, R. Ludwig, 2021, The journal of physical chemistry. B.

Ionic liquids: dissecting the enthalpies of vaporization.

D. Paschek, R. Ludwig, T. Köddermann, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Adding salt to an aqueous solution of t-butanol: is hydrophobic association enhanced or reduced?

D. Suter, D. Paschek, A. Geiger, 2005, The Journal of chemical physics.

The double-faced nature of hydrogen bonding in hydroxyl-functionalized ionic liquids shown by neutron diffraction and molecular dynamics simulations.

P. Stange, D. Paschek, R. Ludwig, 2019, Angewandte Chemie.

Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations.

D. Paschek, R. Ludwig, S. Verevkin, 2019, Physical chemistry chemical physics : PCCP.

Temperature dependence of the solubility of carbon dioxide in imidazolium-based ionic liquids.

D. Paschek, R. Ludwig, A. Geiger, 2009, The journal of physical chemistry. B.

Thermodynamic and structural characterization of the transformation from a metastable low-density to a very high-density form of supercooled TIP4P-Ew model water.

D. Paschek, A. Geiger, Andreas Rüppert, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quasi-Universal Solubility Behavior of Light Gases in Imidazolium-Based Ionic Liquids with Varying Anions: A Molecular Dynamics Simulation Study.

D. Paschek, R. Ludwig, M. N. Jorabchi, 2021, The journal of physical chemistry. B.

A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations.

D. Paschek, R. Ludwig, S. Wohlrab, 2015, Physical chemistry chemical physics : PCCP.

MD-simulation study of the hydrophobic hydration of nonionic surfactants

T. Engels, D. Paschek, A. Geiger, 1999 .

How Like-Charge Attraction Influences the Mobility of Cations in Hydroxyl-Functionalized Ionic Liquids.

D. Paschek, R. Ludwig, A. Stepanov, 2023, The journal of physical chemistry letters.

Solvophobic solvation and interaction of small apolar particles in imidazolium-based ionic liquids.

D. Paschek, R. Ludwig, T. Köddermann, 2008, Physical review letters.

Solubility of simple, nonpolar compounds in TIP4P-Ew.

J. Madura, D. Paschek, P. Krouskop, 2006, The Journal of chemical physics.

The Influence of Water on the Solubility of Carbon Dioxide in Imidazolium Based Ionic Liquids

D. Paschek, R. Ludwig, D. Kerlé, 2013 .

Computing Activity Coefficients of Binary Lennard-Jones Mixtures by Gibbs-Duhem Integration

D. Paschek, G. Sadowski, A. Geiger, 2008 .

The solvent-dependent shift of the amide I band of a fully solvated peptide as a local probe for the solvent composition in the peptide/solvent interface.

A. Garcia, S. Gnanakaran, D. Paschek, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study.

D. Paschek, R. Ludwig, Benjamin Golub, 2015, Physical chemistry chemical physics : PCCP.

The Solvophobic Solvation and Interaction of Small Apolar Particles in Imidazolium-Based Ionic Liquids is Characterized by Enthalpy-/Entropy-Compensation

D. Paschek, R. Ludwig, T. Koeddermann, 2008, 0801.1124.

Comparing the void space and long-range structure of an ionic liquid with a neutral mixture of similar sized molecules

N. N. Medvedev, D. Paschek, R. Ludwig, 2020 .

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.

D. Paschek, R. Ludwig, T. Headen, 2023, The journal of physical chemistry letters.

Kinetics of Hydrogen Bonding between Ions with Opposite and Like Charges in Hydroxyl-Functionalized Ionic Liquids.

D. Paschek, R. Ludwig, A. Strate, 2020, Journal of Physical Chemistry B.

Computing the stability diagram of the Trp-cage miniprotein

A. Garcia, D. Paschek, S. Hempel, 2008, Proceedings of the National Academy of Sciences.

Understanding the dissolution of polyols by ionic liquids using the example of a well-defined model compound.

D. Paschek, R. Ludwig, C. Roth, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

The Relation between Vaporization Enthalpies and Viscosities: Eyring's Theory Applied to Selected Ionic Liquids.

D. Paschek, R. Ludwig, V. N. Emel’yanenko, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

An OrthoBoXY-method for various alternative box geometries.

D. Paschek, Johanna Busch, 2023, Physical chemistry chemical physics : PCCP.

Atomistic modelling of ferroelectric liquid crystals

D. Paschek, A. Geiger, A. Muravski, 1998 .

Tetrahydrofuran clathrate hydrate formation.

D. Paschek, A. Sakko, K. Hämäläinen, 2009, Physical review letters.

Controlling the subtle energy balance in protic ionic liquids: dispersion forces compete with hydrogen bonds.

P. Stange, D. Paschek, R. Ludwig, 2015, Angewandte Chemie.

Computing Accurate True Self-Diffusion Coefficients and Shear Viscosities Using the OrthoBoXY Approach.

D. Paschek, Johanna Busch, 2024, The journal of physical chemistry. B.

Desorption-controlled separation of natural gas alkanes by zeolite membranes

D. Paschek, S. Wohlrab, R. Dragomirova, 2014 .

OrthoBoXY: A Simple Way to Compute True Self-Diffusion Coefficients from MD Simulations with Periodic Boundary Conditions without Prior Knowledge of the Viscosity.

D. Paschek, Johanna Busch, 2023, The journal of physical chemistry. B.