The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS

Keyphrases

• Solvent Effect 100%
• Dication 100%
• Density Functional Calculations 100%
• Uranyl 100%
• Solvation Free Energy 60%
• Conductor-like Screening Model for Real Solvents (COSMO-RS) 40%
• Tesserae 40%
• Tessellation 20%
• Computational Effort 20%
• Force Field 20%
• Scalar 20%
• Aqueous Solution 20%
• Effect-based Methods 20%
• Geometry Optimization 20%
• Solute 20%
• Energetic Characteristics 20%
• Functional Program 20%
• Overlapping Spheres 20%
• Point Charge 20%
• Molecular Cavity 20%
• Effective Reduction 20%
• Density Functional 20%
• Coordination Shell 20%
• Donor-acceptor Interactions 20%
• Point Group Symmetry 20%
• Solvent Model 20%
• All-electron 20%
• Cavity Surface 20%
• Relativistic Density Functional 20%
• UO22+ 20%
• Structure Relaxation 20%
• Solvent Polarization 20%

Material Science

• Density 100%
• Solvation 100%
• Conductor 66%
• Uranium Dioxide 33%
• Surface (Surface Science) 33%
• Point Group 33%

Chemistry

• Solvent Effect 100%
• Solvation 60%
• Donor 20%
• Energetics 20%
• Relaxation 20%
• Point Group 20%
• Uranium Dioxide 20%
• Aqueous Solution 20%