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#robselects

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Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> preprint of the week <a href="https://mstdn.science/tags/ChemRxiv" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemRxiv</span></a>: Efficient and accurate model for atomic partial charges combining electronegativity equilibration with the bond-capacity model. <a href="https://mstdn.science/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://doi.org/10.26434/chemrxiv-2025-1nxwg" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.26434/chemrxiv-2025</span><span class="invisible">-1nxwg</span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> preprint of the week <a href="https://mstdn.science/tags/ChemRxiv" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemRxiv</span></a>: Modified independent gradient model approach for revealing non-covalent interactions based on promolecular densities. <a href="https://mstdn.science/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://doi.org/10.26434/chemrxiv-2025-zts13" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.26434/chemrxiv-2025</span><span class="invisible">-zts13</span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> preprint of the week <a href="https://mstdn.science/tags/ChemRxiv" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemRxiv</span></a>: Enantiodivergent Pd-catalyzed Stille cross-coupling controlled by the presence of a copper(I) salt. <a href="https://mstdn.science/tags/catalysis" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>catalysis</span></a> <a href="https://doi.org/10.26434/chemrxiv-2025-mj57m" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.26434/chemrxiv-2025</span><span class="invisible">-mj57m</span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> paper of the week <a href="https://mstdn.science/tags/JChemPhys" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>JChemPhys</span></a>: Automatically adapting minimal basis set parameters based on the local electronic environment <a href="https://mstdn.science/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://doi.org/10.1063/5.0172373" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="">doi.org/10.1063/5.0172373</span><span class="invisible"></span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> paper of the week <a href="https://mstdn.science/tags/J_A_C_S" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>J_A_C_S</span></a>: Catalytic isomerization of cyclic ketones through carbonyl chain-walking. <a href="https://mstdn.science/tags/catalysis" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>catalysis</span></a> <a href="https://doi.org/10.1021/jacs.3c05680" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://</span><span class="">doi.org/10.1021/jacs.3c05680</span><span class="invisible"></span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> paper of the week <a href="https://mstdn.science/tags/JCTC" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>JCTC</span></a>: Tensor processing units (TPUs) for density functional theory simulations demonstrated on clusters of up to 10327 water molecules. <a href="https://mstdn.science/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://doi.org/10.1021/acs.jctc.2c00876" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1021/acs.jctc.2c008</span><span class="invisible">76</span></a></p>
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