PUMA publications for /user/theochem/symmetryhttps://puma.ub.uni-stuttgart.de/user/theochem/symmetryPUMA RSS feed for /user/theochem/symmetry2024-03-29T01:58:49+01:00- Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFThttps://puma.ub.uni-stuttgart.de/bibtex/208a8c56e551df4c81071bd31a127d24f/theochemtheochem2019-02-08T15:19:18+01:00conceptual valence-state electronegativity, theory, valence-pair-equilibration, bond chemie charges chemical errors, equalization, partial valence-pair-affinity, rules, DFT, laszlos Ruedenberg theoretische stuttgart atoms szentpaly self-interaction symmetry electronegativity from:alexanderdenzel Wigner-Witmer of potential theochem <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="László von Szentpály" itemprop="url" href="/person/1dd2c638c42a9f148515d81eaef20cce3/author/0"><span itemprop="name">L. von Szentpály</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Journal of Computational Chemistry</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">39 </span></span>(<span itemprop="issueNumber">24</span>):
<span itemprop="pagination">1949-1969</span></em> </span>(<em><span>2018<meta content="2018" itemprop="datePublished"/></span></em>)</span>
- Comment on “A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity” by S. Kaya and C. Kaya Comput. Theoret. Chem. 1052 (2015) 42–46https://puma.ub.uni-stuttgart.de/bibtex/2421a839d8db7e8965e9fa5d21c18322b/theochemtheochem2019-02-08T15:19:18+01:00Group electronegativity, laszlos Electronegativity Wigner–Witmer theoretische stuttgart affinity, szentpaly DFT chemie symmetry from:alexanderdenzel Valence-pair principles equalization, Conceptual theochem rules, <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="László von Szentpály" itemprop="url" href="/person/118e63cd8baf8b37e56e8cef2c7fc2331/author/0"><span itemprop="name">L. von Szentpály</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Computational and Theoretical Chemistry</span>, </em> </span>(<em><span>2016<meta content="2016" itemprop="datePublished"/></span></em>)</span>