Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from <i>Ab Initio</i> Potential and Molecular Dynamics Simulations

<table>Free energy curves for <svg height="11.3125" id="M3" style="vertical-align:-0.1092pt" version="1.1" viewbox="0 0 11.075 11.3125" width="11.075" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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</svg>, <svg height="11.175" id="M4" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 10.9375 11.175" width="10.9375" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,0,0,-.017,.062,11.113)"><path d="M619 482q0 -69 -40.5 -119t-96 -72.5t-118.5 -26.5h-44l-70 20l-31 -151q-14 -67 0.5 -83t89.5 -22l-5 -28h-287l8 28q65 7 81.5 22t29.5 83l79 398q12 56 0.5 70.5t-78.5 20.5l7 28h255q108 0 164 -43t56 -125zM524 478q0 141 -146 141q-25 0 -47 -8q-16 -6 -20.5 -13.5
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</svg>, and TS simulations.</table>

Journal of Chemistry

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Figure 1

Figure 1: Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from <i>Ab Initio</i> Potential and Molecular Dynamics Simulations 

Journal of Chemistry

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Figure 1