1.0Arbeitsgemeinschaft der Universitätsverlagehttps://universitaetsverlage.euXMLRPChttps://universitaetsverlage.eu/author/xmlrpc/rich600338<blockquote class="wp-embedded-content"><a href="https://universitaetsverlage.eu/bucher-e-books/titel/on-the-diverse-bonding-situations-in-nanostructures-an-ab-initio-computational-study/">On the diverse bonding situations in nanostructures : an ab initio computational study</a></blockquote> <script type='text/javascript'> <!--//--><![CDATA[//><!-- /*! This file is auto-generated */ !function(d,l){"use strict";var e=!1,o=!1;if(l.querySelector)if(d.addEventListener)e=!0;if(d.wp=d.wp||{},!d.wp.receiveEmbedMessage)if(d.wp.receiveEmbedMessage=function(e){var t=e.data;if(t)if(t.secret||t.message||t.value)if(!/[^a-zA-Z0-9]/.test(t.secret)){var r,a,i,s,n,o=l.querySelectorAll('iframe[data-secret="'+t.secret+'"]'),c=l.querySelectorAll('blockquote[data-secret="'+t.secret+'"]');for(r=0;r<c.length;r++)c[r].style.display="none";for(r=0;r<o.length;r++)if(a=o[r],e.source===a.contentWindow){if(a.removeAttribute("style"),"height"===t.message){if(1e3<(i=parseInt(t.value,10)))i=1e3;else if(~~i<200)i=200;a.height=i}if("link"===t.message)if(s=l.createElement("a"),n=l.createElement("a"),s.href=a.getAttribute("src"),n.href=t.value,n.host===s.host)if(l.activeElement===a)d.top.location.href=t.value}}},e)d.addEventListener("message",d.wp.receiveEmbedMessage,!1),l.addEventListener("DOMContentLoaded",t,!1),d.addEventListener("load",t,!1);function t(){if(!o){o=!0;var e,t,r,a,i=-1!==navigator.appVersion.indexOf("MSIE 10"),s=!!navigator.userAgent.match(/Trident.*rv:11\./),n=l.querySelectorAll("iframe.wp-embedded-content");for(t=0;t<n.length;t++){if(!(r=n[t]).getAttribute("data-secret"))a=Math.random().toString(36).substr(2,10),r.src+="#?secret="+a,r.setAttribute("data-secret",a);if(i||s)(e=r.cloneNode(!0)).removeAttribute("security"),r.parentNode.replaceChild(e,r)}}}}(window,document); //--><!]]> </script><iframe sandbox="allow-scripts" security="restricted" src="https://universitaetsverlage.eu/bucher-e-books/titel/on-the-diverse-bonding-situations-in-nanostructures-an-ab-initio-computational-study/embed/" width="600" height="338" title="„On the diverse bonding situations in nanostructures : an ab initio computational study“ — Arbeitsgemeinschaft der Universitätsverlage" frameborder="0" marginwidth="0" marginheight="0" scrolling="no" class="wp-embedded-content"></iframe>https://universitaetsverlage.eu/wp-content/uploads/asolmerce/image-9783866444508.jpg452640This computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy.