PUMA publications for /tag/kaestner%20computationalhttps://puma.ub.uni-stuttgart.de/tag/kaestner%20computationalPUMA RSS feed for /tag/kaestner%20computational2024-03-29T12:53:57+01:00- On the Accessible Reaction Channels of Vinyl Gold(I) Species: π-and σ-Pathwayshttps://puma.ub.uni-stuttgart.de/bibtex/25b5c2dd8335c2258fe1969204f3a929d/theochemtheochem2019-02-14T10:47:13+01:00catalysis, theoretische stuttgart chemistry, gold chemie allyldeauration, kaestner protodeauration from:alexanderdenzel kästner alkenes, computational theochem <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Laura Nunes dos Santos Comprido" itemprop="url" href="/person/1b7d84a55e79911e39ac61d6a0708ea51/author/0"><span itemprop="name">L. Nunes dos Santos Comprido</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Johannes E. M. N. Klein" itemprop="url" href="/person/1b7d84a55e79911e39ac61d6a0708ea51/author/1"><span itemprop="name">J. Klein</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Gerald Knizia" itemprop="url" href="/person/1b7d84a55e79911e39ac61d6a0708ea51/author/2"><span itemprop="name">G. Knizia</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Johannes Kästner" itemprop="url" href="/person/1b7d84a55e79911e39ac61d6a0708ea51/author/3"><span itemprop="name">J. Kästner</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="A. Stephen K. Hashmi" itemprop="url" href="/person/1b7d84a55e79911e39ac61d6a0708ea51/author/4"><span itemprop="name">A. Hashmi</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Chem. Eur. J.</span>, </em> </span>(<em><span>2017<meta content="2017" itemprop="datePublished"/></span></em>)</span>
- Instanton rate constant calculations close to and above the crossover temperaturehttps://puma.ub.uni-stuttgart.de/bibtex/2d0e671d9bcf5f3d799ed2b8911e3a56a/theochemtheochem2019-02-14T10:47:12+01:00reaction instanton software theory, tunneling, update reactivity, theoretische stuttgart chemistry, chemie low-temperature kaestner from:alexanderdenzel kästner computational atom theochem rate, <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Sean McConnell" itemprop="url" href="/person/15fa872b74a66914552e738d8ccb0e4c3/author/0"><span itemprop="name">S. McConnell</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Johannes Kästner" itemprop="url" href="/person/15fa872b74a66914552e738d8ccb0e4c3/author/1"><span itemprop="name">J. Kästner</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">J. Comput. Chem.</span>, </em> </span>(<em><span>2017<meta content="2017" itemprop="datePublished"/></span></em>)</span>