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Publications in Theoretical Chemistry

Reference Correlation of the Thermal Conductivity of Benzene From the Triple Point to 725 K and Up to 500 MPa

Journal of Physical and Chemical Reference Data
Theoretical ChemistryChemistryPhysicsAstronomyPhysical
2012English

Fragmentation and Distortion of Terpyridine-Based Spin-Crossover Complexes on Au(111)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Structure Prediction of Self-Assembled Dye Aggregates From Cryogenic Transmission Electron Microscopy, Molecular Mechanics, and Theory of Optical Spectra

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2016English

Automatic Pharmacophore Model Generation Using Weighted Substructure Assignments

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2010English

PubChem3D: Biologically Relevant 3-D Similarity

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

Insights Into Functionality-Specific Adsorption Dynamics and Stable Reaction Intermediates Using Fast Field Cycling NMR

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Issue Editorial Masthead

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

IterTunnel; A Method for Predicting and Evaluating Ligand EgressTunnels in Proteins With Buried Active Sites

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

Evaluation of Deep and Shallow Learning Methods in Chemogenomics for the Prediction of Drugs Specificity

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

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