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Publications in Theoretical Chemistry

Finite-Element Simulations of the Influence of Pore Wall Adsorption on Cyclic Voltammetry of Ion Transfer Across a Liquid–liquid Interface Formed at a Micropore

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2012English

Combined Near-Infrared Excited SEHRS and SERS Spectra of pH Sensors Using Silver Nanostructures

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Hybrid QM/QM Simulations of Photochemical Reactions in the Molecular Crystal N-Salicylidene-2-Chloroaniline

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2013English

Exploring the Phase Space of Time of Flight Mass Selected PtxY Nanoparticles

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

Separation of Dynamic and Nondynamic Correlation

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Influence of a Nearby Substrate on the Reorganization Energy of Hole Exchange Between Dye Molecules

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Changes of the Near-Surface Chemical Composition of the 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Room Temperature Ionic Liquid Under the Influence of Irradiation

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2011English

Symmetry and Dynamics of FHF– Anion in Vacuum, in CD2Cl2 and in CCl4. Ab Initio MD Study of Fluctuating Solvent-Solute Hydrogen and Halogen Bonds

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

The Internal-Strain Tensor of Crystals for Nuclear-Relaxed Elastic and Piezoelectric Constants: On the Full Exploitation of Its Symmetry Features

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

A New Look at Oxide Formation at the Copper/Electrolyte Interface by in Situ Spectroscopies

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

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