https://apm.bplaced.net/w/index.php?action=history&feed=atom&title=Quantumchemistry_simulation 2026-04-20T14:44:55Z Revision history for this page on the wiki MediaWiki 1.43.0 https://apm.bplaced.net/w/index.php?title=Quantumchemistry_simulation&diff=12448&oldid=prev 2022-04-29T14:40:50Z

<p>fixed link</p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 16:40, 29 April 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l17">Line 17:</td> <td colspan="2" class="diff-lineno">Line 17:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [[A Minimal Toolset for Positional Diamond Mechanosynthesis (paper)]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [[A Minimal Toolset for Positional Diamond Mechanosynthesis (paper)]]</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [[<del style="font-weight: bold; text-decoration: none;">molecular </del>dynamics <del style="font-weight: bold; text-decoration: none;">simulations</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [[<ins style="font-weight: bold; text-decoration: none;">Molecular </ins>dynamics <ins style="font-weight: bold; text-decoration: none;">simulation</ins>]]<ins style="font-weight: bold; text-decoration: none;">s</ins></div></td></tr> </table>

Apm https://apm.bplaced.net/w/index.php?title=Quantumchemistry_simulation&diff=12445&oldid=prev 2022-04-29T14:38:52Z

<p>Apm moved page <a href="/w/index.php?title=Quantumchemistry_simulations" class="mw-redirect" title="Quantumchemistry simulations">Quantumchemistry simulations</a> to <a href="/w/index.php?title=Quantumchemistry_simulation" title="Quantumchemistry simulation">Quantumchemistry simulation</a>: plural -&gt; singular</p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <tr class="diff-title" lang="en"> <td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 16:38, 29 April 2022</td> </tr><tr><td colspan="2" class="diff-notice" lang="en"><div class="mw-diff-empty">(No difference)</div> </td></tr></table>

Apm https://apm.bplaced.net/w/index.php?title=Quantumchemistry_simulation&diff=12444&oldid=prev 2022-04-29T14:35:47Z

<p>basic page - stub</p> <p><b>New page</b></p><div>{{stub}}<br /> <br /> While [[molecular dynamics simulation]]s are comfortably more than sufficient to simulate highly stable [[crystolecule]] nanomachinery, &lt;br&gt;<br /> they are not well suited for the simulation of [[chemical bonds]] under extreme strains as they are often occurring in the labile transition states of chemical reactions (including [[piezomechanosynthesis]]).<br /> <br /> For these cases the more accurate simulation method of quantum-chemistry is needed. <br /> <br /> Quantum chemistry considers more than just pairwise local interactions simplified to classical springs. &lt;br&gt;<br /> This makes computational effort rapidly increase with each atom added to the simulated system. &lt;br&gt;<br /> Making quantum-chemistry unsuitable for larger systems where relevant levels of self-interaction are not limited to being very local.<br /> <br /> == Related ==<br /> <br /> * [[Atomic orbitals]]<br /> * [[Tooltip chemistry]]<br /> * [[Piezomechanosynthesis]]<br /> * [[A Minimal Toolset for Positional Diamond Mechanosynthesis (paper)]]<br /> ----<br /> * [[molecular dynamics simulations]]</div>

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