01582nas a2200193   4500008004100000022001400041245013600055210006900191260000900260300001400269490000600283520085800289100002101147700003001168700001601198700002201214700002601236856012601262       2022                        eng d  a2470-134300aMapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters0 aMapping the finitetemperature behavior of conformations to their  cFEB   a6167-61730 v73 a<p>
	Dynamical simulations of molecules and materials have been the route to understand the rearrangement of atoms within them at different temperatures. Born-Oppenheimer molecular dynamical simulations have further helped to comprehend the reaction dynamics at various finite temperatures. We take a case study of Si6B and Si5B clusters and demonstrate that their finite-temperature behavior is rather mapped to the potential energy surface. The study further brings forth the fact that an accurate description of the dynamics is rather coupled with the accuracy of the method in defining the potential energy surface. A more precise potential energy surface generated through the coupled cluster method is finally used to identify the most accurate description of the potential energy surface and the interconnected finite-temperature behavior.</p>
1 aManeri, Asma, H.1 aSingh, Chandrodai, Pratap1 aKumar, Ravi1 aMaibam, Ashakiran1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/mapping-finite-temperature-behavior-conformations-their-potential-energy-barriers-case