Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
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Descrição
Homogeneous ice nucleation in an ab initio machine-learning model
Elevating density functional theory to chemical accuracy for water
Calculated phonon density of states spectrum of ice Ih in the
Accurate determination of solvation free energies of neutral
Table 2 from Toward Chemical Accuracy in the Description of Ion
Development of a “First Principles” Water Potential with Flexible
Thermodynamics of Water and Ice from a Fast and Scalable First
NeuralXC - 2020 MolSSI Software Fellow Posters
Elevating density functional theory to chemical accuracy for water
Many-body potential for simulating the self-assembly of polymer
Realistic phase diagram of water from “first principles” data
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