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Publications in Theoretical Chemistry

Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Femtosecond Extreme Ultraviolet Photoemission Spectroscopy: Observation of Ultrafast Charge Transfer at the N-TiO2/P-Si(100) Interface With Controlled TiO2Oxygen Vacancies

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Adsorption of Methyl Hydroperoxide (CH3OOH) on Water Ice. Theoretical Study With Systematic Assessment of Coordination Modes

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2011English

Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Surfaces of Rutile MnO2Are Electronically Conducting, Whereas the Bulk Material Is Insulating

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2014English

Reference Correlation of the Thermal Conductivity of Sulfur Hexafluoride From the Triple Point to 1000 K and Up to 150 MPa

Journal of Physical and Chemical Reference Data
Theoretical ChemistryChemistryPhysicsAstronomyPhysical
2012English

Morphology, Temperature, and Field Dependence of Charge Separation in High-Efficiency Solar Cells Based on Alternating Polyquinoxaline Copolymer

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Origin of the Contrast Interpreted as Intermolecular and Intramolecular Bonds in Atomic Force Microscopy Images

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

Dendrimer–Fullerenol Soft-Condensed Nanoassembly

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2012English

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