Marcel Stahn
YOU?
Author Swipe
View article: Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water Open
The observation of gas-phase water clusters has been instrumental in understanding water aggregation and cooperativity, paving the way for solvation models in the bulk. However, the characterization of hydrogen sulfide self-aggregation is …
View article: Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding Open
The extended tight binding (xTB) family of methods opened many new possibilities in the field of computational chemistry. Within just five years, the GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applica…
View article: Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding Open
The extended tight binding (xTB) family of methods opened many new possibilities in the field of computational chemistry. Within just five years, the GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applica…
View article: Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs
Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs Open
An isostructural series of boron/phosphorus Lewis pairs was systematically investigated. The association constants of the Lewis pairs were determined at variable temperatures, enabling the extraction of thermodynamic parameters. The stabil…
View article: Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry
Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry Open
Proton transfer reaction rates were calculated for 114 organic compounds using ion–dipole collision theory with quantum mechanically determined dipole moments and polarizabilities.
View article: A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer
A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer Open
The previously not studied photochemical degradation of sulfamethoxazole (SMX) to the isomer of SMX (ISO) was measured via a polychromatic (Xe) and a monochromatic (Hg) light source and accompanied by quantum chemical DFT calculations. In …
View article: Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds
Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds Open
Quantum chemistry based calculation methods enable the reliable prediction of the vapor pressure of molecules with rather general structure and are particularly valuable for non-rigid substances with low volatilities.
View article: A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods
A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods Open
We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force-fields. A computationally efficient yet accurate solvation model based on the analytical linearized Po…