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Publications in Theoretical Chemistry

Computation of Charge Distribution and Electrostatic Potential in Silicates With the Use of Chemical Potential Equalization Models

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2011English

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Cross-Validation Is Dead. Long Live Cross-Validation! Model Validation Based on Resampling

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2010English

Robust Optimization of SVM Hyperparameters in the Classification of Bioactive Compounds

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

Charge Separation and Triplet Exciton Formation Pathways in Small Molecule Solar Cells as Studied by Time-Resolved EPR Spectroscopy

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

The Importance of Oxygen Vacancies in Nanocrystalline WO3–x Thin Films Prepared by DC Magnetron Sputtering for Achieving High Photoelectrochemical Efficiency

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Modeling of Diffusivity for 2D Vacancy Nanopits and Comparison With 2D Adatom Nanoislands on Metal(100) Surfaces Including Analysis for Ag(100)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

Photooxidation of Nucleic Acids on Metal Oxides: Physicochemical and Astrobiological Perspectives

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2011English

Probing Charged Aqueous Interfaces Near Critical Angles: Effect of Varying Coherence Length

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

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