Gabriele Raabe
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Explore the profile of Gabriele Raabe including associated specialties, affiliations and a list of published articles.
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19
Citations
46
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Recent Articles
1.
Okeil S, Rabet S, Valadez Huerta G, Raabe G, Garnweitner G
Langmuir
. 2024 Sep;
40(37):19343-19356.
PMID: 39225692
The controlled synthesis of nanoparticles with tailored shapes and morphologies has garnered significant attention, driven by the ever-growing demand for advanced materials with defined properties. In nanoparticle formation, various parameters...
2.
Sprick M, Raabe G
Phys Chem Chem Phys
. 2024 Jan;
26(4):3126-3138.
PMID: 38189577
The SAMPL9 blind challenge aims to predict the toluene/water partition coefficient of 16 active pharmaceutical ingredients. In this work, the transfer free energy between the solvation in water and toluene...
3.
Bode J, Raabe G
J Comput Chem
. 2023 Jul;
44(29):2274-2283.
PMID: 37489606
To reduce the climate impact of thermal engines such as heat pumps or refrigeration machines, refrigerants with a low global warming potential need to be paired with fitting lubricants. As...
4.
Lenk T, Rabet S, Sprick M, Raabe G, Schroder U
Chemphyschem
. 2022 Nov;
24(5):e202200614.
PMID: 36342162
Electrocatalytic hydrogenation of furfural on metal surfaces has become an important research subject due to the potential of the reaction product 2-methylfuran as a renewable energy resource. Identifying effective determinants...
5.
Mecklenfeld A, Raabe G
ADMET DMPK
. 2022 Mar;
8(3):274-296.
PMID: 35300308
Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of the Gibbs free energy of solvation and thus relative...
6.
Valadez Huerta G, Raabe G
J Chem Inf Model
. 2020 Nov;
60(12):6033-6043.
PMID: 33138358
Despite the high advances of classical molecular simulation to study bulk phases, classical force fields (FFs) to describe interactions at interfaces are rarely available in the literature. In this study,...
7.
Mecklenfeld A, Raabe G
J Comput Aided Mol Des
. 2019 Nov;
34(1):71-82.
PMID: 31781991
Accurate solvation free energy ΔG predictions require well parametrized force fields. In order to refit Lennard-Jones (LJ) parameters for improved ΔG predictions for a variety of compound classes and chemical...
8.
Raabe G
Data Brief
. 2019 Aug;
25:104014.
PMID: 31384637
In this Data in Brief article, we present predictive data for the vapor-liquid equilibria of the binary mixtures of HFO-1123 with R-32, HFO-1234yf, HFO-1234ze(E), R-134a and CO from molecular simulation....
9.
Mecklenfeld A, Raabe G
J Chem Theory Comput
. 2017 Nov;
13(12):6266-6274.
PMID: 29125770
The calculation of solvation free energies ΔG by molecular simulations is of great interest as they are linked to other physical properties such as relative solubility, partition coefficient, and activity...
10.
Schappals M, Mecklenfeld A, Kroger L, Botan V, Koster A, Stephan S, et al.
J Chem Theory Comput
. 2017 Jul;
13(9):4270-4280.
PMID: 28738147
Thermodynamic properties are often modeled by classical force fields which describe the interactions on the atomistic scale. Molecular simulations are used for retrieving thermodynamic data from such models, and many...