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Publications in Theoretical Chemistry

X-Ray Protection, Surface Chemistry and Rheology of Ball-Milled Submicron Gd2O3 Aqueous Suspension

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

Acoustic Pressure Pulses From Laser-Irradiated Suspensions Containing Gold Nanospheres in Water: Experimental and Theoretical Study

Colloids and Surfaces A: Physicochemical and Engineering Aspects
SurfacesColloidInterfacesTheoretical ChemistrySurface ChemistryPhysical
2013English

FreeSolv: A Database of Experimental and Calculated Hydration Free Energies, With Input Files

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2014English

Photodegradation Mechanisms of 1-Nitropyrene, an Environmental Pollutant: The Effect of Organic Solvents, Water, Oxygen, Phenols, and Polycyclic Aromatics on the Destruction and Product Yields

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2012English

Physical Nature of Interactions in ZnIIComplexes With 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled With Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2014English

Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2015English

Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phases

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2020English

Solving Vapor-Liquid Flash Problems Using Artificial Neural Networks

Fluid Phase Equilibria
Theoretical ChemistryAstronomyPhysicsChemical EngineeringPhysical
2019English

Activation of Methane by FeO+: Determining Reaction Pathways Through Temperature-Dependent Kinetics and Statistical Modeling

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2014English

Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2017English

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