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Publications in Theoretical Chemistry

SAMPL2 Challenge: Prediction of Solvation Energies and Tautomer Ratios

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

Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine–Donor Dyes on Titania for Dye-Sensitized Solar Cells

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2013English

Computational Study of the Inhibitory Mechanism of the Kinase CDK5 Hyperactivity by Peptide P5 and Derivation of a Pharmacophore

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

Mallard Blue Binding to Heparin, Its SDS Micelle-Driven De-Complexation, and Interaction With Human Serum Albumin: A Combined Experimental/Modeling Investigation

Fluid Phase Equilibria
Theoretical ChemistryAstronomyPhysicsChemical EngineeringPhysical
2018English

Thermodynamics of Micellisation: Sodium Dodecyl Sulfate/Sodium Deoxycholate With Polyethylene Glycol and Model Drugs

Journal of Chemical Thermodynamics
Materials ScienceMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2014English

Visualisation of the Chemical Space of Fragments, Lead-Like and Drug-Like Molecules in PubChem

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2011English

A New Fingerprint to Predict Nonribosomal Peptides Activity

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2012English

Rapid Prediction of Solvation Free Energy. 3. Application to the SAMPL2 Challenge

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

Special Issue for the 9th Asia-Pacific Drying Conference (ADC 2017)

Drying Technology
Theoretical ChemistryChemical EngineeringPhysical
2018English

Theoretical Study of the Binding of Silane (SiH4) With Borane (BH3), Diborane (B2H6), and Boron Trichloride (BCl3): The Role of Core–Electron Correlation

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2012English

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