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Publications in Theoretical Chemistry

Temperature-Dependence of Multiphonon Relaxation of Rare-Earth Ions in Solid-State Hosts

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Database Fingerprint (DFP): An Approach to Represent Molecular Databases

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2017English

Charge Delocalization in Oligomers of Poly(2,5-Bis(3-Alkylthiophene-2-Yl)thieno[3,2-B]thiophene) (PBTTT)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Drug-Likeness Analysis of Traditional Chinese Medicines: 1. Property Distributions of Drug-Like Compounds, Non-Drug-Like Compounds and Natural Compounds From Traditional Chinese Medicines

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

Selective Probing of Thin Film Interfaces Using Internal Reflection Sum-Frequency Spectroscopy

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

FragVLib a Free Database Mining Software for Generating "Fragment-Based Virtual Library" Using Pocket Similarity Search of Ligand-Receptor Complexes

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

Synthesis of Rh6(CO)16 in Supercages of Zeolite HY: Reaction Network and Kinetics of Formation From Mononuclear Rhodium Precursors via Rh4(CO)12 Facilitated by the Water Gas Shift Half-Reaction

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Morphology of Supported Polymer Electrolyte Ultrathin Films: A Numerical Study

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2014English

An Ionicity Rationale to Design Solid Phase Metal Nitride Reactants for Solar Ammonia Production

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2012English

Reaction-Transport Coupling in a Nanostructured Porous Electrode

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

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