<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lambropoulos, K.</style></author><author><style face="normal" font="default" size="100%">Chatzieleftheriou, M.</style></author><author><style face="normal" font="default" size="100%">Morphis, A.</style></author><author><style face="normal" font="default" size="100%">Kaklamanis, K.</style></author><author><style face="normal" font="default" size="100%">Lopp, R.</style></author><author><style face="normal" font="default" size="100%">Theodorakou, M.</style></author><author><style face="normal" font="default" size="100%">Tassi, M.</style></author><author><style face="normal" font="default" size="100%">Simserides, C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of a wire model versus an extended ladder model</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review E</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2016</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://journals.aps.org/pre/abstract/10.1103/PhysRevE.94.062403</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">6</style></number><volume><style face="normal" font="default" size="100%">94</style></volume><pages><style face="normal" font="default" size="100%">062403</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">We employ two tight-binding (TB) approaches to systematically study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of &lt;span id=&quot;MathJax-Element-1-Frame&quot; style=&quot;font-size: 117%;&quot; class=&quot;mjx-chtml MathJax_CHTML&quot;&gt;&lt;span id=&quot;MJXc-Node-1&quot; class=&quot;mjx-math&quot;&gt;&lt;span id=&quot;MJXc-Node-2&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-3&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.085em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;N&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt; monomers (base pairs): (I) at the base-pair level, using the onsite energies of base pairs and the hopping integrals between successive base pairs, i.e., a wire model and (II) at the single-base level, using the onsite energies of the bases and the hopping integrals between neighboring bases, i.e., an &lt;em&gt;extended&lt;/em&gt; ladder model since we also include diagonal hoppings. We solve a system of &lt;span id=&quot;MathJax-Element-2-Frame&quot; style=&quot;font-size: 117%;&quot; class=&quot;mjx-chtml MathJax_CHTML&quot;&gt;&lt;span id=&quot;MJXc-Node-4&quot; class=&quot;mjx-math&quot;&gt;&lt;span id=&quot;MJXc-Node-5&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-6&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.081em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;M&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt; (matrix dimension) coupled equations [(I) &lt;span id=&quot;MathJax-Element-3-Frame&quot; style=&quot;font-size: 117%;&quot; class=&quot;mjx-chtml MathJax_CHTML&quot;&gt;&lt;span id=&quot;MJXc-Node-7&quot; class=&quot;mjx-math&quot;&gt;&lt;span id=&quot;MJXc-Node-8&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-9&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-10&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.081em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;M&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-11&quot; class=&quot;mjx-mo MJXc-space3&quot;&gt;&lt;span style=&quot;padding-top: 0.064em; padding-bottom: 0.308em;&quot; class=&quot;mjx-char MJXc-TeX-main-R&quot;&gt;=&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-12&quot; class=&quot;mjx-mi MJXc-space3&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.085em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;N&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;, (II) &lt;span id=&quot;MathJax-Element-4-Frame&quot; style=&quot;font-size: 117%;&quot; class=&quot;mjx-chtml MathJax_CHTML&quot;&gt;&lt;span id=&quot;MJXc-Node-13&quot; class=&quot;mjx-math&quot;&gt;&lt;span id=&quot;MJXc-Node-14&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-15&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-16&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.081em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;M&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-17&quot; class=&quot;mjx-mo MJXc-space3&quot;&gt;&lt;span style=&quot;padding-top: 0.064em; padding-bottom: 0.308em;&quot; class=&quot;mjx-char MJXc-TeX-main-R&quot;&gt;=&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-18&quot; class=&quot;mjx-mn MJXc-space3&quot;&gt;&lt;span style=&quot;padding-top: 0.369em; padding-bottom: 0.369em;&quot; class=&quot;mjx-char MJXc-TeX-main-R&quot;&gt;2&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-19&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.085em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;N&lt;/span&gt;&lt;/span&gt;&lt;span id=&quot;MJXc-Node-20&quot; class=&quot;mjx-mo&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.614em;&quot; class=&quot;mjx-char MJXc-TeX-main-R&quot;&gt;]&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt; for the time-independent problem, and a system of &lt;span id=&quot;MathJax-Element-5-Frame&quot; style=&quot;font-size: 117%;&quot; class=&quot;mjx-chtml MathJax_CHTML&quot;&gt;&lt;span id=&quot;MJXc-Node-21&quot; class=&quot;mjx-math&quot;&gt;&lt;span id=&quot;MJXc-Node-22&quot; class=&quot;mjx-mrow&quot;&gt;&lt;span id=&quot;MJXc-Node-23&quot; class=&quot;mjx-mi&quot;&gt;&lt;span style=&quot;padding-top: 0.491em; padding-bottom: 0.308em; padding-right: 0.081em;&quot; class=&quot;mjx-char MJXc-TeX-math-I&quot;&gt;M&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt; coupled first order differential equations for the time-dependent problem. We perform a comparative study of stationary and time-dependent aspects of the two TB variants, using realistic sets of parameters. The studied properties include HOMO and LUMO eigenspectra, occupation probabilities, density of states and HOMO-LUMO gaps as well as mean over time probabilities to find the carrier at each site [(I) base pair or (II) base], Fourier spectra, which reflect the frequency content of charge transfer, and &lt;em&gt;pure&lt;/em&gt; mean transfer rates from a certain site to another. The two TB approaches give coherent, complementary aspects of electronic properties and charge transfer in B-DNA monomer polymers and dimer polymers.</style></abstract><notes><style face="normal" font="default" size="100%">cited By 19</style></notes></record></records></xml>