Force field for ionic liquids
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Apr 16, 2026
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ionic-liquids
Here are 9 public repositories matching this topic...
Polarisable force field for ionic liquids
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Apr 16, 2026 - Python
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
nist machine-learning cheminformatics thermodynamics chemical-data molecular-descriptors ionic-liquids scientific-python ilthermo
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May 16, 2026 - Python
Implementation of "Generalizing property prediction of ionic liquids from limited labeled data: a one-stop framework empowered by transfer learning" in MXNet
deep-learning mxnet transfer-learning ionic-liquids il-properties-prediction high-throughput-il-screening
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May 15, 2023 - Python
In here I will share my codes regarding theoretical calculations of thermodynamical and dynamical properties of ionic liquids in the theoretical framework of the SCGLE
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Jul 18, 2022 - Fortran
MD simulations of imidazolium ionic liquids with carbon nanotubes | Springer 2024 | NAMD • OPLS-AA • Diffusion • Interaction Energy
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Apr 1, 2026
QSPR models for predicting density and refractive index of IL–water, IL–ethanol, and IL–isopropanol mixtures.
cheminformatics density chemoinformatics solvent mixture qsar qspr refractive-index ionic-liquid binary-mixtures qsar-models ionic-liquids qsar-modeling
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Feb 16, 2026 - Python
Improved Force Field Parameters for Aqueous Solution of BMIMCL Ionic Liquid
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Oct 1, 2021
pyedl is a Python package for semianalytical electric double layer modeling, with fast steric-model calculations of capacitance, charge density, free energy, and interfacial profiles for concentrated electrolytes and ionic liquids.
python scientific-computing computational-physics curve-fitting numba edl electrochemistry supercapacitor ionic-liquids electrolytes electric-double-layer electric-double-layer-capacitor differential-capacitance
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May 8, 2026 - Python
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