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

Automatic Generation of Flexible-Monomer Intermolecular Potential

Shape of the potential energy surface Contour plots [cm⁻¹] of the

Realistic phase diagram of water from “first principles” data

Elevating density functional theory to chemical accuracy for water

Torsional Tunneling Splitting in a Water Trimer

Table 2 from Toward Chemical Accuracy in the Description of Ion

Extending density functional theory with near chemical accuracy

Automatic Generation of Flexible-Monomer Intermolecular Potential

First-Principles Many-Body Nonadditive Polarization Energies from

Water: Many-Body Potential from First Principles (From the Gas to

NeuralXC - 2020 MolSSI Software Fellow Posters

Electron affinity of liquid water

q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body

Development of a “First Principles” Water Potential with Flexible