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Research collaborations are continuously emerging catalyzed by online platforms, where people can share their codes, calculations, data and results. These virtual research platforms are innovative, community oriented, flexible and secure as required by modern scientific approaches. A wide range of open source and commercial solutions are available in this field emphasizing the relevant aspects of such a platform differently. In this paper we present our open source and modular platform, KOOPLEX, which combines the key concepts of dynamic collaboration, customizable research environment, data sharing, access to datahubs, reproducible research and reporting. It is easily deployable and scalable to serve more users or access large computational resources., Comment: 22 pages, 4 figures, 6 tables

Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points towards a feasible experimental realization of a Kane--Mele phase in graphene-based heterostructures. Here, we theoretically demonstrate the tunability of the topological phase of hybrid systems built from graphene and BiTeX (X = I, Br, Cl) layers by uniaxial in-plane tensile and out-of plane compressive strain. We show that structural stress inherently present in fabricated samples could induce a topological phase transition, thus turning the sample in a novel experimental realization of a time reversal invariant topological insulator., Comment: 7 pages, 2 figures. arXiv admin note: text overlap with arXiv:1903.00387

We explore the electronic structure and topological phase diagram of heterostructures formed of graphene and ternary bismuth tellurohalide layers. We show that mechanical strain inherently present in fabricated samples could induce a topological phase transition in single-sided heterostructures, turning the sample into a novel experimental realisation of a time reversal invariant topological insulator. We construct an effective tight binding description for low energy excitations and fit the model's parameters to ab initio band structures. We propose a simple approach for predicting phase boundaries as a function of mechanical distortions and hence gain a deeper understanding on how the topological phase in the considered system may be engineered., Comment: 20 pages, 7 figures, Accepted Manuscript

Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions, both before the formation, and after the rupture of the junctions. Two dimensional correlation histograms and conditional histograms demonstrate that prior to the single-molecule bridge configuration the CO molecule is already bound parallel to the Ag single-atom contact. This molecular precursor configuration is accompanied by the opening of additional conductance channels compared to the single-channel transport in pure Ag monoatomic junctions. To investigate the post-rupture evolution of the junction we introduce a cross-correlation analysis between the opening and the subsequent closing conductance traces. This analysis implies that the molecule is bound rigidly to the apex of one electrode, and so the same single-molecule configuration is re-established as the junction is closed. The experimental results are confirmed by ab initio simulations of the evolution of contact geometries, transmission eigenvalues and scattering wavefunctions.