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Publications in Theoretical Chemistry

Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Diffusion in CaCO3 Calcite Investigated by Atomic-Scale Simulations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Structural Insights on Nitrogen-Containing Hydrothermal Carbon Using Solid-State Magic Angle Spinning13C And15N Nuclear Magnetic Resonance

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2011English

Emergence of Additional Visible-Range Photoluminescence Due to Aggregation of Cyanine Dye: Astraphloxin on Carbon Nanotubes Dispersed With Anionic Surfactant

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Virtual Screening Workflow for Glycogen Synthase Kinase 3β Inhibitors: Convergence of Ligand-Based and Structure-Based Approaches

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2011English

DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the Internal and External Surfaces of Zeolite MFI

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Facile Solvent-Free Synthesis of Anhydrous Alkali Metal Dodecaborate M2B12H12(M = Li, Na, K)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2014English

Inferring Multi-Target QSAR Models With Taxonomy-Based Multi-Task Learning

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2013English

Let's Talk About Rings

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2013English

How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

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