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Publications in Theoretical Chemistry

Peptide Lineup Against Gram-Negative Bacterial Infection – First-In-Class Peptide Inhibitor of H. Pylori HtrA

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

The Effect of Hydrogen and Fluorine Coadsorption on the Piezoelectric Properties of Graphene

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

COSMOsim3D for Drug-Similarity, Alignment, and Molecular Field Analysis

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

Gas–Surface Energy Exchange in Collisions of Helium Atoms With Aligned Single-Walled Carbon Nanotube Arrays

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Tautomerization of Phenol at the External Lewis Acid Sites of Sc-, Fe- And Ga-Substituted Zeolite MFI

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Chemical State, Distribution, and Role of Ti- And Nb-Based Additives on the Ca(BH4)2System

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Influence of Adsorption Geometry in the Heterogeneous Enantioselective Catalytic Hydrogenation of a Prototypical Enone

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

Thermodynamic Models and Factual Data Banks - Ideal Tools for the Development of Chemical Processes

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

Intramolecular Cooperative Effects in Multichromophoric Cavitands Exhibiting Nonlinear Optical Properties

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

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