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#tddft

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Henrique C. S. Junior<p>I am pleased to share our new publication in the Journal of Molecular Modeling “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview”. This time with <a href="https://mathstodon.xyz/tags/TDDFT" class="mention hashtag" rel="tag">#<span>TDDFT</span></a>, <a href="https://mathstodon.xyz/tags/STEOM" class="mention hashtag" rel="tag">#<span>STEOM</span></a>, and implicit vs. explicit solvation. Lots of fun.</p><p><a href="https://link.springer.com/article/10.1007/s00894-023-05685-3" target="_blank" rel="nofollow noopener noreferrer" translate="no"><span class="invisible">https://</span><span class="ellipsis">link.springer.com/article/10.1</span><span class="invisible">007/s00894-023-05685-3</span></a></p><p><a href="https://mathstodon.xyz/tags/compchem" class="mention hashtag" rel="tag">#<span>compchem</span></a></p>
Henrique<p>I am pleased to share our new publication in the Journal of Molecular Modeling “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview”. This time with <a href="https://mastodon.social/tags/TDDFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>TDDFT</span></a>, <a href="https://mastodon.social/tags/STEOM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEOM</span></a>, and implicit vs. explicit solvation. Lots of fun.</p><p><a href="https://link.springer.com/article/10.1007/s00894-023-05685-3" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">link.springer.com/article/10.1</span><span class="invisible">007/s00894-023-05685-3</span></a></p><p><a href="https://mastodon.social/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a></p>
Henrique C. S. Junior<p>I am pleased to share our new publication in the Journal of Molecular Modeling “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview”. This time with <a href="https://fediscience.org/tags/TDDFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>TDDFT</span></a>, <a href="https://fediscience.org/tags/STEOM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEOM</span></a>, and implicit vs. explicit solvation. Lots of fun.</p><p><a href="https://link.springer.com/article/10.1007/s00894-023-05685-3" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://</span><span class="ellipsis">link.springer.com/article/10.1</span><span class="invisible">007/s00894-023-05685-3</span></a></p><p><a href="https://fediscience.org/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a></p>
Zach Bennett<p>New paper from the Brunold group, go check it out! Laura for the first time identified the isotope-sensitive features of the Co-C and Co-C-N bending and stretching modes in cyanocobalamin. </p><p>There are some really good looking resonance Raman spectra in there. 👀</p><p><a href="https://mastodon.world/tags/bioinorganic" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinorganic</span></a> <a href="https://mastodon.world/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mastodon.world/tags/resonanceRaman" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>resonanceRaman</span></a> <a href="https://mastodon.world/tags/spectroscopy" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>spectroscopy</span></a> <a href="https://mastodon.world/tags/TDDFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>TDDFT</span></a> <a href="https://mastodon.world/tags/DFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DFT</span></a> <a href="https://mastodon.world/tags/Ramanspectroscopy" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Ramanspectroscopy</span></a> <br><a href="https://doi.org/10.1021/acs.inorgchem.3c01305" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1021/acs.inorgchem.</span><span class="invisible">3c01305</span></a></p>
Henrique C. S. Junior<p>Well... yeah! <a href="https://mathstodon.xyz/tags/tddft" class="mention hashtag" rel="tag">#<span>tddft</span></a></p>
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