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Publications in Theoretical Chemistry

Carbon Coating, Carburization, and High-Temperature Stability Improvement of Cobalt Nanorods

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Mixed Network Former Effect in Ion-Conducting Alkali Borophosphate Glasses: Structure/Property Correlations in the System [M2o]1/3[(B2O3)x(P2O5)1–x]2/3(m = Li, K, Cs)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2012English

CO Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

InChI in the Wild: An Assessment of InChIKey Searching in Google

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

Structure and Vibrational Spectra of 2,5-Diiodothiophene: A Model for Polythiophene

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Computer-Aided Studies of Molecular Structure-Comparison of Measured and Computed ECD Spectra

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

An Investigation Into Pharmaceutically Relevant Mutagenicity Data and the Influence on Ames Predictive Potential

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

Benchmarking Density Functional Theory Approaches for the Description of Symmetry Breaking in Long Polymethine Dyes

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Enhancement of Destabilization and Reactivity of Mg Hydride Embedded in Immiscible Ti Matrix by Addition of Cr: Pd-Free Destabilized Mg Hydride

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Host–Guest Interaction at Molecular Interfaces: Binding of Cucurbit[7]uril on Ferrocenyl Self-Assembled Monolayers on Gold

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

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