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

Many-body potential for simulating the self-assembly of polymer

Development of a “First Principles” Water Potential with Flexible

An extensive assessment of the performance of pairwise and many

Development of a “First Principles” Water Potential with Flexible

Realistic phase diagram of water from “first principles” data

PDF) Development of a “First Principles” Water Potential with

Full article: Chemical accuracy in modeling halide ion hydration

Molecules, Free Full-Text

Code interoperability extends the scope of quantum simulations

Hiding in the Crowd: Spectral Signatures of Overcoordinated

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