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Publications in Theoretical Chemistry

Computational QM/MM Investigation of the Adsorption of MTH Active Species in H-Y and H-ZSM-5

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

Mechanical Properties of Mesoporous Ceria Nanoarchitectures

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

A QM/MM and QM/QM/MM Study of Kerr, Cotton–Mouton and Jones Linear Birefringences in Liquid Acetonitrile

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

A Closer Look Into Deep Eutectic Solvents: Exploring Intermolecular Interactions Using Solvatochromic Probes

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

High Resolution GHz and THz (FTIR) Spectroscopy and Theory of Parity Violation and Tunneling for 1,2-Dithiine (C4H4S2) as a Candidate for Measuring the Parity Violating Energy Difference Between Enantiomers of Chiral Molecules

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

A Comparative Study of AumRhn(4 ≤ M + N ≤ 6) Clusters in the Gas Phase Versus Those Deposited on (100) MgO

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

High-Performance Colossal Permittivity Materials of (Nb + Er) Co-Doped TiO2for Large Capacitors and High-Energy-Density Storage Devices

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Fluid Phase Interface Properties of Acetone, Oxygen, Nitrogen and Their Binary Mixtures by Molecular Simulation

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Non-Selective Ion Channel Activity of Polymorphic Human Islet Amyloid Polypeptide (Amylin) Double Channels

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

Understanding Charge Transport in Non-Doped Pristine and Surface Passivated Hematite (Fe2O3) Nanorods Under Front and Backside Illumination in the Context of Light Induced Water Splitting

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

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