Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Development of a “First Principles” Water Potential with Flexible

An extensive assessment of the performance of pairwise and many

PDF) Modeling Molecular Interactions in Water: From Pairwise to

Development of a “First Principles” Water Potential with Flexible

Full article: Chemical accuracy in modeling halide ion hydration

First-Principles Many-Body Nonadditive Polarization Energies from

The Paesani Research Group - Publications

Accurate determination of solvation free energies of neutral

Quantum Chemical Investigation of the Cold Water Dimer Spectrum

Elevating density functional theory to chemical accuracy for water