Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds
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The novel fast-growth or multiple steering mol. dynamics (MSMD) technique has been recently developed by Jarzynski to calc. free energy profiles along general transformation pathways (Phys. Rev. Lett. 1997, 78, 2690-2693; Phys. Rev. E 1997, 56, 5018-5035). ...
We have developed a simple and quant. explanation for the relatively low melting temps. of ionic liqs. (ILs). The basic concept was to assess the Gibbs free energy of fusion (ΔfusG) for the process IL(s) -> IL(l), which relates to the m.p. ...
An experimental setup to study the pH dependence of standard ion-transfer potentials at the water/NPOE interface is presented. The system is composed of a micro-hole generated by laser photoablation in a 12-μm polyethylene terephthalate film, the aqueous p ...
Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, ...
A new quantitative thermodynamic model for the prediction of phase equilibrium behaviour of thermoset-reactive modifier polymer blends has been developed. The model combines the FloryHuggins lattice theory with a group contribution theory for the predicti ...
Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...
Biased Born-Oppenheimer molecular dynamics simulations are performed to compute redox potential and free energy curves for the redox half reaction Ag(+)-->Ag(2+)+e(-) in aqueous solution. The potential energy surfaces of reactant and product state are line ...
Protein folding stands as one of the major interdisciplinary challenges of the last ten years, involving biology, chemistry, medicine and physics. In this PhD thesis, we investigate the solvent effects and the resulting hydrophobic effect on proteins. In p ...
The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...
Electronic states and solvation of Cu and Ag aqua ions are investigated by comparing the Cu2+ + e- -> Cu+ and Ag2+ + e- -> Ag+ redox reactions using d. functional-based computational methods. The coordination no. of aq. Cu2+ is found to fluctuate between 5 ...