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Publications in Theoretical Chemistry

Multiobjective De Novo Drug Design With Recurrent Neural Networks and Nondominated Sorting

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2020English

Self-Assembly and Properties of Nonmetalated Tetraphenyl-Porphyrin on Metal Substrates

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

A Ranking Method for the Concurrent Learning of Compounds With Various Activity Profiles

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

Properties of NTCDA Thin Films on Ag(110): STM, Photoemission, NEXAFS and DFT Investigations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Environmental Processes at the Solid–Liquid Interface: What Constitutes New Physical Insights?

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Submicrometric Picture of Plaster Hydration: Optimization of the Addition of Gypsum Needles

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

Atomic-Level Structural and Electronic Properties of Hybrid Inorganic–Organic ZnO:Hydroquinone Superlattices Fabricated by ALD/MLD

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2015English

Beyond Vibrationally Mediated Electron Transfer: Coherent Phenomena Induced by Ultrafast Charge Separation

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

On the Validity of Popular Assumptions in Computational Drug Design

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

Effect of Structural Fluctuations on Elastic Lifetimes of Adsorbate States – Isonicotinic Acid on Rutile(110)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

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