Electronic structure theory under the influence of apolar solvents suffers from substantial methodical difficulties since in this case the solvent-induced solute polarization originates mainly from specific directional interactions and higher electric multipoles. Continuum solvation models based on the dielectric solvent response such as the PCM approach ignore such interactions and can therefo...

Accurately calculating a weak acid's pKa from simulations remains a challenging task. We report a multiscale theoretical approach to calculate the free energy profile for acid ionization, resulting in accurate absolute pKa values in addition to insights into the underlying mechanism. Importantly, our approach minimizes empiricism by mapping electronic structure data (QM/MM forces) into a reacti...

Mapping of landslides, quickly providing information about the extent of the affected area and type and grade of damage, is crucial to enable fast crisis response, i.e., to support rescue and humanitarian operations. Most synthetic aperture radar (SAR) data-based landslide detection approaches reported in the literature use change detection techniques, requiring very high resolution (VHR) SAR i...

Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...

The second-order rate constant (k2) for the esterification of methoxyacetic acid with benzyl alcohol is reported in a range of ionic and molecular solvents. The solvent effects on esterification rate are examined by using a linear solvation energy relationship based on the Kamlet-Taft solvent scales (alpha, beta, and pi*). It is shown that the hydrogen bond basicity of the solvent is the domina...

Abraham model L solute descriptors have been determined for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices upon gas–liquid chromatographic measurements. The calculated descriptors, in combination with previously correlations, can be used predict a number of very important chemical thermodynamic properties including partition coef...

Here we report a method to calculate Born radii, an important parameter used in a Generalized Born model. Traditional methods to derive Born radii are mostly based on a complicated formula, while our method is easier and more direct. Atoms are classified according to their atom type, and the Born radii of each type are obtained by fitting to experimental solvation free energy. The SMARTS langua...