Publications by authors named "Gabriele Raabe"

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Understanding the Role of Solvent on the Growth of Zinc Oxide: Insight from Experiment and Molecular Dynamics Simulations.
Sherif Okeil, Sahar Rabet, Gerardo Valadez Huerta, Gabriele Raabe, Georg Garnweitner

Langmuir· September 2024

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Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fit.
Miriam Sprick, Gabriele Raabe

Phys Chem Chem Phys· January 2024

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Molecular dynamics studies of the solubility behavior of carbon dioxide (CO ), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene (R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate (PEC4) and pentaerythritol tetraoctanoate (PEC8).
Jan Bode, Gabriele Raabe

J Comput Chem· November 2023

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Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process.
Thorben Lenk, Sahar Rabet, Miriam Sprick, Gabriele Raabe, Uwe Schröder

Chemphyschem· March 2023

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Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO Interfaces.
Gerardo Valadez Huerta, Gabriele Raabe

J Chem Inf Model· December 2020

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GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions.
Andreas Mecklenfeld, Gabriele Raabe

ADMET DMPK· June 2020

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Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies.
Andreas Mecklenfeld, Gabriele Raabe

J Comput Aided Mol Des· January 2020

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Molecular simulation data for the vapor-liquid phase equilibria of binary mixtures of HFO-1123 with R-32, R-1234yf, R-1234ze(E), R-134a and CO and their modelling by the PCP-SAFT equation of state.
Gabriele Raabe

Data Brief· August 2019

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Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs.
Andreas Mecklenfeld, Gabriele Raabe

J Chem Theory Comput· December 2017

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Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.
Michael Schappals, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas Köster, Gabriele Raabe

J Chem Theory Comput· September 2017

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Molecular dynamics studies on liquid-phase dynamics and structures of four different fluoropropenes and their binary mixtures with R-32 and CO2.
Gabriele Raabe

J Phys Chem B· January 2014

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Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water.
Gabriele Raabe, Richard J Sadus

J Chem Phys· September 2012

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Molecular modeling of fluoropropene refrigerants.
Gabriele Raabe

J Phys Chem B· May 2012

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Molecular dynamics simulation of the dielectric constant of water: the effect of bond flexibility.
Gabriele Raabe, Richard J Sadus

J Chem Phys· June 2011

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A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf.
Gabriele Raabe, Edward J Maginn

J Phys Chem B· August 2010

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Thermodynamical and structural properties of binary mixtures of imidazolium chloride ionic liquids and alcohols from molecular simulation.
Gabriele Raabe, Jürgen Köhler

J Chem Phys· October 2008

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Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation.
Gabriele Raabe, Jürgen Köhler

J Chem Phys· April 2008

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Influence of bond flexibility on the vapor-liquid phase equilibria of water.
Gabriele Raabe, Richard J Sadus

J Chem Phys· January 2007

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Molecular simulation of the shear viscosity and the self-diffusion coefficient of mercury along the vapor-liquid coexistence curve.
Gabriele Raabe, B D Todd, Richard J Sadus

J Chem Phys· July 2005

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