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Publications in Theoretical Chemistry

Time Evolution of Bacterial Extracellular Polymer Composition Studied With a Versatile Infrared Transmission Array Scanner

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Structural Insights Into the Lithium Amide-Imide Solid Solution

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Electrochemical and Structural Investigation of the Mechanism of Irreversibility in Li3V2(PO4)3 Cathodes

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

MetFrag Relaunched: Incorporating Strategies Beyond in Silico Fragmentation

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2016English

Hyperthermia HeLa Cell Treatment With Silica-Coated Manganese Oxide Nanoparticles

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2020English

Unravelling Reaction Products of Styrene Oxide Adsorbed on Ag(111) Using REMPI-Assisted Temperature Programmed Desorption

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Competitive B2 and B33 Nucleation During Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

ErtlFunctionalGroupsFinder: Automated Rule-Based Functional Group Detection With the Chemistry Development Kit (CDK)

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

Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

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