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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>
Henrique C. S. Junior<p>🔬 We're pleased to announce the publication of our research paper titled “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” in the Compounds journal. <br>🔗: <a href="https://www.mdpi.com/2673-6918/3/3/32" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://www.</span><span class="">mdpi.com/2673-6918/3/3/32</span><span class="invisible"></span></a><br><a href="https://fediscience.org/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://fediscience.org/tags/STEOM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEOM</span></a> <a href="https://fediscience.org/tags/SAPT2" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>SAPT2</span></a> <a href="https://fediscience.org/tags/DFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DFT</span></a> <a href="https://fediscience.org/tags/Chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Chemistry</span></a></p>
Henrique C. S. Junior<p>I'm facing a problem running a STEOM-DLPNO-CCSD calculation. It looks like I don't have enough computational power to go triple zeta. Is cc-pVDZ enough for a CNOH molecule? <a href="https://fediscience.org/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://fediscience.org/tags/orca" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>orca</span></a> <a href="https://fediscience.org/tags/steom" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>steom</span></a></p>
Henrique C. S. Junior<p>I&#39;m facing a problem running a STEOM-DLPNO-CCSD calculation. It looks like I don&#39;t have enough computational power to go triple zeta. Is cc-pVDZ enough for a CNOH molecule? <a href="https://mathstodon.xyz/tags/compchem" class="mention hashtag" rel="tag">#<span>compchem</span></a> <a href="https://mathstodon.xyz/tags/orca" class="mention hashtag" rel="tag">#<span>orca</span></a> <a href="https://mathstodon.xyz/tags/steom" class="mention hashtag" rel="tag">#<span>steom</span></a></p>
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