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Physical Chemistry Chemical Physics : PCCP|January 8, 2024
Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fitMiriam Sprick, Gabriele RaabeJournal of Computational Chemistry|July 25, 2023
Molecular dynamics studies of the solubility behavior of carbon dioxide (CO2 ), 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 RaabeThe Journal of Chemical Physics|December 3, 2008
Thermodynamical and structural properties of binary mixtures of imidazolium chloride ionic liquids and alcohols from molecular simulationGabriele Raabe, Jürgen KöhlerJournal of Chemical Theory and Computation|November 11, 2017
Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent PairsAndreas Mecklenfeld, Gabriele RaabeADMET & DMPK|March 18, 2022
GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictionsAndreas Mecklenfeld, Gabriele RaabeThe Journal of Chemical Physics|September 18, 2012
Molecular dynamics simulation of the effect of bond flexibility on the transport properties of waterGabriele Raabe, Richard J SadusACS Omega|February 23, 2026
Developing Interface Force Fields for Water and Oxygen on Pt, and Pt 3 Ni, Pt 3 Co Alloy Surfaces for Proton-Exchange Membrane Fuel Cell (PEMFC) ApplicationsAditya S Kale, Gabriele RaabeThe Journal of Physical Chemistry. B|August 6, 2010
A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yfGabriele Raabe, Edward J MaginnThe Journal of Chemical Physics|February 9, 2007
Influence of bond flexibility on the vapor-liquid phase equilibria of waterGabriele Raabe, Richard J SadusThe Journal of Chemical Physics|June 28, 2011
Molecular dynamics simulation of the dielectric constant of water: the effect of bond flexibilityGabriele Raabe, Richard J SadusPageof 3