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A few illustrative results from WG3 activities: molecules under confinement

AuthorsLara Castells, María Pilar de
Issue Date27-Feb-2019
Citation4th Cost Molim General Meeting (2019)
AbstractAs emphasized in the prologue of the book of abstracts from the first MOLIM WG3 meeting in Bratislava [1], WG3 was created to cope with molecular systems in different phases and under different conditions. From the very beginning, it was clear that this challenging task should involve algorithm enhancements and combine different computational implementations and methodological strategies as well as joint experimental/theoretical efforts. This short talk is dedicated to present a few illustrative examples extracted from a (noncomprehensive) list of MOLIM WG3 joint papers [2-33]. The focus of this work has been on molecular systems under different confinement environments such as helium nanodroplets [2-7], carbon nanotubes [8-12], metallic core-shell nanoparticles [13], small metal clusters [14], surfaces of coronene [15], graphene [16-18], metals [19-21] and TiO 2 [22-24] as well as systems of biological relevance [25-31] and molecular clusters [32, 33]. Athough our joint efforts also contained several objectives with respect to program development such as for fitting potential energy surfaces [30] and for calculating full quantum wave-functions of molecules in carbon nanotubes [9-12], most of the WG3 works clearly reflects that the main efforts of the group have been invested in the multi-scale ab-initio modelling of confined quantum systems, which was in fact the main subject of the 2 nd and final MOLIM WG3 meeting in Madrid [34]. Other interesting WG3 activities were the organization of the first MOLIM workshop ¿Intermolecular Interactions¿ at Santiago de Compostela [35] as well as the organization of the second MOLIM workshop ¿Multiscale Modelling ¿ From Quantum Effects to Material Properties at the Nanoscale¿ at the Graz University of Technology [36]. A total of 98 talks have been delivered by WG3 members, MOLIM members from other working groups, and external experts (see appendix).
DescriptionUniversità di Bologna, Fwbruary 27th - March 1st 2019. https://eventi.unibo.it/molim-gm4. -- Conferencia invitada
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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