Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
Por um escritor misterioso
Last updated 31 janeiro 2025
Automatic Generation of Flexible-Monomer Intermolecular Potential
Thermodynamics of Water and Ice from a Fast and Scalable First
Elevating density functional theory to chemical accuracy for water
Accurate determination of solvation free energies of neutral
An extensive assessment of the performance of pairwise and many
Electron affinity of liquid water
The local structure of water from combining diffraction and X-ray
Hiding in the Crowd: Spectral Signatures of Overcoordinated
Water: Many-Body Potential from First Principles (From the Gas to
Extending density functional theory with near chemical accuracy
Molecular-Level Interpretation of Vibrational Spectra of Ordered
Signature properties of water: Their molecular electronic origins
Development of a “First Principles” Water Potential with Flexible
Many-body potential for simulating the self-assembly of polymer
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