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Publications in Theoretical Chemistry

Stability of Stearic Acid Monolayers on Artificial Sea Water

Colloids and Surfaces A: Physicochemical and Engineering Aspects
SurfacesColloidInterfacesTheoretical ChemistrySurface ChemistryPhysical
2012English

X-Ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine, and Caffeine

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2012English

Impact of Gd3+on DNP of [1-13C]Pyruvate Doped With Trityl OX063, BDPA, or 4-Oxo-Tempo

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2012English

Molecular Graph Convolutions: Moving Beyond Fingerprints

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2016English

Simulation of Liquid–liquid Interfaces in Porous Media

Colloids and Surfaces A: Physicochemical and Engineering Aspects
SurfacesColloidInterfacesTheoretical ChemistrySurface ChemistryPhysical
2016English

A General Approach to Combine the Advantages of Collinear and Non-Collinear Spectrometer Designs in Phase-Resolved Second Order Nonlinear Spectroscopy

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

Cation Effect on the (PEG 8000 + Sodium Sulfate) and (PEG 8000 + Magnesium Sulfate) Aqueous Two-Phase System: Relative Hydrophobicity of the Equilibrium Phases

Journal of Chemical Thermodynamics
Materials ScienceMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2015English

Issue Publication Information

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2012English

Ligand-Field-Dependent Behavior of Meta-Gga Exchange in Transition-Metal Complex Spin-State Ordering

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2017English

pKa Based Protonation States and Microspecies for Protein–ligand Docking

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2010English

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