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Improving the silicon interactions of GFN-xTB
This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Equivariant representations for molecular Hamiltonians
The application of machine learning to the modeling of materials and molecules has proven to be extremely successful in accelerating the understanding, design, and... -
DICE: Training programme
This document includes the inventory of the existing training material related to data storage and management solutions, identifies the gaps and defines the activities and the... -
On-surface synthesis and characterization of super-nonazethrene
This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar... -
Pushing the limits of the donor-acceptor copolymer strategy for intramolecula...
Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems... -
Data-driven simulation and characterisation of gold nanoparticles melting
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory... -
Observation of fractional edge excitations in nanographene spin chains
Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building... -
DICE: First periodic report on operations
The deliverable explains four main tasks of the DICE work package Federated Service Management: the general operations coordination, helpdesk management, order management and... -
DICE: Planning for the integration with other services & platforms
This deliverable consists of the technical report from task 4.1 “Compute and Analysis” on the integration of B2-services and object storage services, and from task 4.4... -
Conical spin order with chiral quadrupole helix in CsCuCl₃
Here we report a resonant x-ray diffraction (RXD) study at the Cu L₃ edge on the multichiral system CsCuCl₃, exhibiting helical magnetic order in a chiral crystal structure. RXD... -
Quantifying photoinduced polaronic distortions in inorganic lead halide perov...
The development of next generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar... -
Probing temperature responsivity of microgels and its interplay with a solid ...
Super-resolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Unified mechanistic understanding of CO2 reduction to CO on transition metal ...
CO is the simplest product from CO2 electroreduction (CO2R), but the identity and nature of its rate limiting step remains controversial. Here we investigate the activity of... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
EUDAT, OpenAIRE & DMPs
Presentation given by Sarah Jones at the INDIGO Data Management Services in the Cloud workshop held at the 9th RDA Plenary in Barcelona -
DICE: Initial architecture plan on the integration of CDI Operation and Colla...
First report on the initial design of the integration architecture. The main focus is on the planned integration activities of the Collaborative Data Infrastructure (CDI)... -
DICE: Outreach, Communications and Dissemination Plan (D2.1)
The document defines the marketing, communication & dissemination strategy and the activities that will be carried out during the project to steer the DICE users’ engagement.