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Publications in Theoretical Chemistry

Perovskite Quantum Dots Modeled Using Ab Initio and Replica Exchange Molecular Dynamics

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

Comment on “Magnetic Field Effects on Singlet Fission and Fluorescence Decay Dynamics in Amorphous Rubrene”

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Acetylene Adsorption on Pd-Ag Alloys: Evidence for Limited Island-Formation and Strong Reverse Segregation From Monte Carlo Simulations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

De Novo Design of Selective Compounds: A Fragment-Based Pipeline Applied to the Β2 Adrenergic Receptor

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2014English

Redox Modifications of Carbon Dots Shape Their Optoelectronics

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Impact of Preparation Method and Hydrothermal Aging on Particle Size Distribution of Pt/Γ-Al2O3 and Its Performance in CO- And NO-Oxidation

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

A High-Capacity Lithium – Gas Battery Based on Sulfur Fluoride Conversion

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Development of Cannabinoid Receptor (CB 2 R) Ligands for Application in PET Studies - Where to Attach the Radiolabel?

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2014English

Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change Upon Grafting?

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Role of TiO2Surface Passivation on Improving the Performance of P-InP Photocathodes

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

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