1.0CoMEThttps://sciences.ucf.edu/physics/duyleDuyhttps://sciences.ucf.edu/physics/duyle/author/du788858/TPOT package - CoMETrich600338<blockquote class="wp-embedded-content" data-secret="cPNKekD1Iv"><a href="https://sciences.ucf.edu/physics/duyle/tpot-package/">TPOT package</a></blockquote><iframe sandbox="allow-scripts" security="restricted" src="https://sciences.ucf.edu/physics/duyle/tpot-package/embed/#?secret=cPNKekD1Iv" width="600" height="338" title="“TPOT package” — CoMET" data-secret="cPNKekD1Iv" frameborder="0" marginwidth="0" marginheight="0" scrolling="no" class="wp-embedded-content"></iframe><script>
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We have developed an efficient computational method that enables grand-canonical (GC) ab initio molecular dynamics (AIMD) simulations of the electrochemical system that tracks the dynamics of explicit solvent molecules in the presence of constant electrode potential. In particular, we have developed an SOLHYBRID model,1 an improvement of the implicit solvent model VASPSol,2, 3 that explicitly ... Read morehttps://sciences.ucf.edu/physics/duyle/wp-content/uploads/sites/34/2025/07/Figure7.png42002800