7 papers
Energetically Driven Structure Matching for Autonomous Total X-ray Scattering Experiments
Emil J. P. Frost, Martin A. Karlsen, Jonas H. Jensen +6
The emergence of autonomous laboratories motivates rapid conversion of experimental data into reliable atomistic models on time-scales compatible with closed-loop optimization. Her…
How is Water released in Hydrogen-Based Metal Oxide Reduction? Unraveling the Kinetic Bottleneck in Sustainable Metal Production
Zhaoxi Chen, Yulu He, Zhuoran Yao +11
Hydrogen-based direct reduction of metal oxides is a ubiquitous solid-gas redox process central to geophysics, sustainable metallurgy, redox energy cycles and catalysis. During thi…
Role of Disorder in Governing the Magnetic Properties of Cu2IrO3
Priyanka Yadav, Sumit Sarkar, Vishal Kumar +6
CuIrO is a honeycomb iridate which has been studied recently as a candidate Kitaev quantum spin liquid. Its magnetic ground state however, has been reported to be quantum d…
Operando pair distribution function analysis of nanocrystalline functional materials: the case of -bronze nanocrystals in Li-ion battery electrodes
Martin Aaskov Karlsen, Jonas Billet, Songsheng Tao +3
Structural modelling of pair distribution function (PDF) data of functional materials can be highly complex. To aid the understanding of complex operando PDF data, we he…
Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern
Berrak Özer, Martin A. Karlsen, Zachary Thatcher +8
We investigate a prototype application for machine-readable literature. The program is called "pyDataRecognition" and serves as an example of a data-driven literature search, where…
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis
Sandra Helen Skjærvø, Martin A. Karlsen, Riccardo Comin +1
Structural modelling of octahedral tilts in perovskites is typically done using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees o…
nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets
Zachary Thatcher, Chia-Hao Liu, Long Yang +7
A cloud-hosted web-based software application, nmfMapping, for carrying out a nonnegative matrix factorization of a set of powder diffraction or atomic pair distribution function d…