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Publications in Theoretical Chemistry

Exploring Deep and Shallow Trap States in a Non-Fullerene Acceptor ITIC Based Organic Bulk Heterojunction Photovoltaic System

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

The Mechanism of Dedoping PEDOT:PSS by Aliphatic Polyamines

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

A New Semi-Automated Workflow for Chemical Data Retrieval and Quality Checking for Modeling Applications

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2018English

Solid-State NMR Characterization of Residual 23Na in Aramid Fibers

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-Tetraalkylporphyrin Self-Assembled Monolayer Polymorphs

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Combining Structural and Bioactivity-Based Fingerprints Improves Prediction Performance and Scaffold Hopping Capability

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2019English

SANCDB: A South African Natural Compound Database

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2015English

A Self-Attention Based Message Passing Neural Network for Predicting Molecular Lipophilicity and Aqueous Solubility

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2020English

Stereoselective Virtual Screening of the ZINC Database Using Atom Pair 3d-Fingerprints

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2015English

Symmetry Reduction and Shape Effects in Concave Chiral Plasmonic Structures

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

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