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

Thermodynamics of Water and Ice from a Fast and Scalable First

Elevating density functional theory to chemical accuracy for water

An extensive assessment of the performance of pairwise and many

VRT energy levels of the ammonia dimer Calculated energy levels

Development of a “First Principles” Water Potential with Flexible

Extending density functional theory with near chemical accuracy

Accurate determination of solvation free energies of neutral

First-Principles Many-Body Nonadditive Polarization Energies from

Development of a “First-Principles” Water Potential with Flexible

Full article: Chemical accuracy in modeling halide ion hydration