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<p class="MsoNormal"><span lang="EN-US">Dear QE-ESM developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ESM with bc1 is fine for the investigation of changes in the working functions of gold electrodes functionalized with<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">self-assembled monolayers (SAM) of alkanethiols. For characterizations of the modified electrodes<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">is useful to include also the SAM/aqueous solution interface. When pH of the solution is increased to 8,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">the SAM monolayer is deprotonated and becomes negatively charged which is compensated contra-ions in solution arising<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">from dissociated protons (RCOOH + H2O > RCOO- + OH3+). The increased dipole over the SAM/solution contributes<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">to a total surface dipole and therefore effects the work function.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The problem is how to set the charges of COO- and OH3+ ions when in the input file is possible to define only a total charge<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">(here it is 0 which should allow to use bc1).<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-US">Thank you.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Jiri Kanka<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Optical Biosensors <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Institute of Photonics and Electronics<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Czech Academy of Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Prague<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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