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Publications in Theoretical Chemistry

Particle Lithography Enables Fabrication of Multicomponent Nanostructures

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Ketcher: Web-Based Chemical Structure Editor

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

Pt/CeOx/ZrOx/Γ-Al2O3 Ternary Mixed Oxide DeNOx Catalyst: Surface Chemistry and NOx Interactions

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates From Quantum Mechanical Calculations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

Investigating the Influence of Au Nanoparticles on Porous SiO2–WO3 and WO3 Methanol Transformation Catalysts

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Lewis Acido-Basic Interactions Between CO2and MgO Surface: DFT and DRIFT Approaches

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2012English

Cation Solvation and Physico-Chemical Properties of Ca Battery Electrolytes

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Direct Probes of 4 Nm Diameter Gold Nanoparticles Interacting With Supported Lipid Bilayers

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2014English

Optimizing Gold Nanoparticle Cluster Configurations (N≤ 7) for Array Applications

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2011English

Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation

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

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