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A gas cell for in-situ measurements of Volatile Organic Compounds (VOCs) and their adsorption behavior on different surfaces by means of X-Ray Fluorescence (XRF) and X-ray Absorption Fine-Structure (XAFS) spectroscopy has been developed.…
Despite great interest in solving RNA secondary structures due to their impact on function, it remains an open problem to determine structure from sequence. Among experimental approaches, a promising candidate is the "chemical modification…
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
Far from being a passive information store, the genome is a mechanically dynamic and diverse system in which torsion and tension fluctuate and combine to determine structure and help regulate gene expression. Much of this mechanical…
Whole Slide Images (WSIs) provide exceptional detail for studying tissue architecture at the cell level. To study tumour microenvironment (TME) with the context of various protein biomarkers and cell sub-types, analysis and registration of…
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be…
DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed by 196 nucleotides) and to explore the…
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular energy levels in course of various physical and chemical…
The continuous development of synchrotron-based experimental techniques in the X-ray range provides new possibilities to probe the structure and the dynamics of bulk materials down to inter-atomic distances. However, the interaction of…
In this work we present the development of small angle scattering components in McStas that describe the neutron interaction with 70 different form and structure factors. We describe the considerations taken into account for the generation…
We present a microscopic theory of resonant soft x-ray scattering (RSXS) that accounts for the delocalized character of valence electrons. Unlike past approaches defined in terms of form factors for atoms or clusters, we develop a…
In material research, structural characterization often requires multiple complementary techniques to obtain a holistic morphological view of the synthesized material. Depending on the availability of and accessibility of the different…
Scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new path for structure determination of a wide variety of specimens, including nano-crystals and entire viruses, approaching atomistic spatial and…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Scanning X-ray nanodiffraction microscopy is a powerful technique for spatially resolving nanoscale structural morphologies by diffraction contrast. One of the critical challenges in experimental nanodiffraction data analysis is posed by…
The packaging of genetic material within a protein shell, called the capsid, marks a pivotal step in the life cycle of numerous single-stranded RNA viruses. Understanding how hundreds, or even thousands, of proteins assemble around the…
The capability to probe the dispersion of elementary spin, charge, orbital, and lattice excitations has positioned resonant inelastic x-ray scattering (RIXS) at the forefront of photon science. Here we develop the scattering theory for RIXS…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
We demonstrate that combining standing-wave (SW) excitation with resonant inelastic x-ray scattering (RIXS) can lead to depth resolution and interface sensitivity for studying orbital and magnetic excitations in correlated oxide…