41 research outputs found
Ions and the Protein Surface Revisited: Extensive Molecular Dynamics Simulations and Analysis of Protein Structures in Alkali-Chloride Solutions
On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers
Theoretical and experimental approach for the study of 2,4-dichlorophenoxyacetic acid photodegradation: C-O versus C-Cl bond dissociation energies in the gas phase and aqueous medium
International audienc