Solvents, proteins, and other environments

Implicit (continuum) solvation with COSMO is possible in ADF for molecules and in BAND for surfaces. More elaborate solvation options in ADF also take into account explicit solvent orientation and/or polarization. Furthermore advanced multi-layer approaches are available besides additive QM/MM to treat large systems.

Key features and benefits:

COSMO solvation for 2D periodic systems (surfaces) in BAND
Polarizable environment effects: SCRF (Self-Consistent Reaction Field), DRF (Discrete Reaction Field)
3D-RISM: explicit solvent structure as a 3D site distribution function
QUILD: very flexible ONIOM-like multi-layer QM/MM and QM/QM scheme
Frozen-Density Embedding (FDE), or subsystem DFT: DFT/DFT calculations for very large systems
Homogeneous electric fields for molecules and surfaces, point charges, fractionally charged atoms
Easy to select and define regions for multi-layer schemes in the user-friendly GUI

Recent research highlights environment effects with ADF:

	Advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities A. Kovyrshin and J. Neugebauer Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT. Chem. Phys., 391, 147-156 (2011). M. Pavanello and J. Neugebauer Modelling charge transfer reactions with the frozen density embedding formalism. J. Chem. Phys., 135, 234103 (2011). A. Solovyeva, M. Pavanello, and J. Neugebauer Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model J. Chem. Phys., 136, 194014 (2012).
	A coupled TDDFT - atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems Key concepts: TDDFT, DRF, DIM/QM, Surface-enhanced Raman spectroscopy, plasmon-enhanced photochemistry S. M. Morton and L. Jensen, A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption J. Chem. Phys. 135, 134103 (2011)
	N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled Key concepts: thermodynamics, kinetics, relativity (with ZORA), solvent effects A. M. Asaduzzaman and G. Schreckenbach, Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell. Physical Chemistry Chemical Physics, 13, 15148 (2011).