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

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DOI: 10.1021/ct400863t
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Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

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The Journal of Chemical Physics 148 (10) 102303 (2018)
DOI: 10.1063/1.4986915
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