chemistry – Lightsources.org

“Research, a collective adventure”

2025/12/102025/12/19

Through a series of portraits, SOLEIL sets out to meet the people who make the synchrotron what it is. For this sixth episode, Edwige Otero, a scientist on DEIMOS—one of SOLEIL’s 29 beamlines—agreed to take part.

Driven from an early age by the joy of understanding, Edwige Otero naturally gravitated toward research. But just as important was her desire to contribute to a collective endeavour, one in which knowledge and discoveries are shared. From Lorraine to Canada, from chemistry to physics, her path reflects a constant passion for science and dialogue.

“Truth be told, I didn’t choose research; I simply followed my interest in science, step by step, and that’s where it led me.” When asked about the origins of her career, Edwige Otero, now a scientist on the DEIMOS beamline at SOLEIL, takes us back to her childhood. “There was no predetermined path, but rather a sensitive, open-minded upbringing and a “sincere and collective investment in the pursuit of knowledge.”

“I was lucky to grow up in a family where reflection and curiosity mattered a lot, where people always took the time to answer our questions,” she explains. “Wondering, asking, and trying to understand became second nature,” she adds. “It’s such an exhilarating feeling when you finally realise: so that’s how it works!”

“All I wanted was to be older”
In the days before the Internet, Edwige learned to look for answers wherever she could: in books, museums, exhibitions, open days… Her first physics–chemistry teacher also played a decisive role: “He made you want to understand everything,” she recalls. “He often took us beyond the official curriculum, and whenever he did, he would say: you’ll learn that later. All I wanted was to be older already.”

Read more on the SOLEIL website

Diamond scientists win RSC prize for chemistry-aware AI software

2025/06/252025/07/01

Four scientists from Diamond have been awarded the Materials Chemistry Horizon Prize for their work on accelerating data-driven chemical materials discovery.

The winning AI for Materials team includes Diamond’s Phil Chater, Francesco Carla, Chris Nicklin, and Jonathan Rawle.

The prize honours their exceptional work in developing chemistry-aware artificial intelligence software. The work includes applying this advanced technology to data-driven materials discovery and providing open-source materials databases and language models for the global scientific community.

The team from Diamond were very pleased to contribute to this project that involved a large multinational team. It has been a great collaborative effort to develop the use of artificial intelligence in materials discovery.

Chris Nicklin, Diamond’s Deputy Director of Physical Sciences

Diamond’s four winners were part of a team that includes AI-experts from Cambridge and US supercomputing specialists at Argonne National Laboratory, supported by researchers from around the globe. This included scientists from ISIS Neutron and Muon Source and the Research Complex at Harwell.

The team developed ChemDataExtractor, the first chemistry-aware text mining tool. The materials-domain-specific language software provides an interactive way for scientists to ask questions, similar to the ChatGPT model.

They were able to demonstrate data-driven materials discovery in less than one year, vastly reducing the average 20 year timeframe it usually takes industry to discover new material for a given application.

The resulting high-quality experimental databases and chemistry-specific language models will now help guide scientific decisions and speed up research. To mark their achievements, the team will receive a trophy, and each team member will be presented with a special individual token. Additionally, their remarkable work will be showcased in a special video.

Rea more on Diamond website

Unlocking the secrets of proteins

2024/10/112024/11/07

This year’s Nobel Prize in Chemistry goes to three researchers who have made a decisive contribution to cracking the code of proteins – important building blocks of life. However, developing applications from this knowledge, for example in medicine, requires research institutes such as PSI.

This year’s Nobel Prize in Chemistry came as a surprise in several respects. Firstly, only one of the three scientists chosen, David Baker, is a member of an academic research institution. The other two, Demis Hassabis and John Jumper, work at the Google subsidiary DeepMind. Secondly, the award is based on artificial intelligence (AI). And thirdly, the achievement being recognised draws on an Open Science project that would not have been possible without comprehensive, high-quality, open databases provided by the global scientific community – to which the Paul Scherrer Institute PSI is an important contributor. Given these unusual circumstances, it is easy to overlook the actual reason for awarding the prize. Yet that itself is revolutionary enough: The Nobel Committee is paying tribute to the three scientists for a breakthrough in protein research. Working at the company DeepMind, two of them developed an AI called AlphaFold which is able to predict the spatial structure of a protein with astonishing precision. This structure is a result of the way the molecule is folded, which in turn depends on the sequence of amino acids it contains.

Spatial folding is crucial

It is difficult to assess the full extent of the new possibilities offered by AlphaFold. Proteins and their spatial folding form the central basis of all biological systems – disrupting them can have fatal consequences. The form, function and activity of every single cell are controlled by proteins. This also holds true for the 30 trillion or more cells that make up the human body, or course, including the cells of the immune system and the brain, but also pathologically modified cancer cells. Some extra-cellular structures produced by cells are also made from proteins. These include collagen, which gives skin, bones, tendons and connective tissue their structure and strength. However, until recently scientists were often puzzled as to how the sequence of amino acids, which is relatively easy to determine, gives rise to the three-dimensional configuration.

To determine the spatial structure of proteins, which is crucial for their biological function, researchers had to resort to highly complex X-ray crystallography experiments, which often took years. Only in recent years has it become possible to achieve this by means of a particularly high-resolution form of electron microscopy. X-ray crystallography was first successfully used to determine the structure of a protein in 1959; the protein in question was myoglobin, the mussel protein which is responsible for intramuscular oxygen transport. The scientists led by Max Perutz, who was awarded the Nobel Prize for Chemistry in 1962, turned the protein into a crystal and sent monochromatic X-rays through it, similar to the radiation produced by Swiss Light Source SLS at PSI. The resulting diffraction pattern can be used to determine the folding of the protein chain – and thus provide information about the function of the protein. The location of active centres, for example, which interact with small molecules.

At the time that AlphaFold was developed, the structure of some 140,000 proteins had been determined experimentally. These are all listed in the Protein Data Bank (PDB), established in 1971, which is freely accessible to scientists and the general public. “More than five percent of the data it contains comes from the Swiss Light Source SLS at PSI,” says Jörg Standfuss, Head of the Laboratory of Biomolecular Research, which focuses on structural biology at the PSI Centre for Life Sciences. Most of the rest comes from other research centres that operate a high-quality X-ray source.

Read more on PSI website

Image: Proteins are involved in all life processes. They are made up of amino acid chains that form complex structures. This structure is crucial to the function of the proteins. That is why being able to predict the structure of a protein based on its amino acid sequence using AI is so important for understanding life and for innovation in medicine and biology.

Credit: hotspianiegra – stock.adobe.com

Congratulations to the Nobel Prize winners in chemistry

2024/10/112024/10/11

The researchers at the world’s largest free-electron laser, the European XFEL, are delighted that Demis Hassabis, John M. Jumper and David Baker have been awarded the Nobel Prize in Chemistry. The decoding of protein structures is an important field of research for X-ray lasers such as the European XFEL.

David Baker has been an active user of the European XFEL since 2022. His team has actively participated in single-molecule imaging experiments at the Small Quantum Systems (SQS) and SPB/SFX instrument.

There, they recorded diffraction patterns of computationally designed proteins and single molecules for the first time.

“We are excited that David Baker has received the Nobel Prize for his ground-breaking work in the computer-aided design of de novo proteins”, says Thomas Feurer, Chairman of the Management Board of European XFEL. “We look forward to collaborating on upcoming experiments where he plans to explore the ultra-fast dynamics and behaviour of these innovative proteins with us.”

Read more on European XFEL website

Image: David Baker, Demis Hassabis and John Jumper. Ill. Niklas Elmehed

Credit: Nobel Prize Outreach

New SLAC-Stanford Battery Center targets roadblocks to a sustainable energy transition

2023/04/132023/07/20

The center at SLAC aims to bridge the gaps between discovering, manufacturing and deploying innovative energy storage solutions.

The Department of Energy’s SLAC National Accelerator Laboratory and Stanford University today announced the launch of a new joint battery center at SLAC. It will bring together the resources and expertise of the national lab, the university and Silicon Valley to accelerate the deployment of batteries and other energy storage solutions as part of the energy transition that’s essential for addressing climate change.

A key part of this transition will be to decarbonize the world’s transportation systems and electric grids – to power them without fossil fuels. To do so, society will need to develop the capacity to store several hundred terawatt-hours of sustainably generated energy. Only about 1% of that capacity is in place today.

Filling the enormous gap between what we have and what we need is one of the biggest challenges in energy research and development. It will require that experts in chemistry, materials science, engineering and a host of other fields join forces to make batteries safer, more efficient and less costly and manufacture them more sustainably from earth-abundant materials, all on a global scale.

The SLAC-Stanford Battery Center will address that challenge. It will serve as the nexus for battery research at the lab and the university, bringing together large numbers of faculty, staff scientists, students and postdoctoral researchers from SLAC and Stanford for research, education and workforce training.

“We’re excited to launch this center and to work with our partners on tackling one of today’s most pressing global issues,” said interim SLAC Director Stephen Streiffer. “The center will leverage the combined strengths of Stanford and SLAC, including experts and industry partners from a wide variety of disciplines, and provide access to the lab’s world-class scientific facilities. All of these are important to move novel energy storage technologies out of the lab and into widespread use.”

Expert research with unique tools

Research and development at the center will span a vast range of systems – from understanding chemical reactions that store energy in electrodes to designing battery materials at the nanoscale, making and testing devices, improving manufacturing processes and finding ways to scale up those processes so they can become part of everyday life.

“It’s not enough to make a game-changing battery material in small amounts,” said Jagjit Nanda, a SLAC distinguished scientist, Stanford adjunct professor and executive director of the new center, whose background includes decades of battery research at DOE’s Oak Ridge National Laboratory. “We have to understand the manufacturing science needed to make it in larger quantities on a massive scale without compromising on performance.”

Longstanding collaborations between SLAC and Stanford researchers have already produced many important insights into how batteries work and how to make them smaller, lighter, safer and more powerful. These studies have used machine learning to quickly identify the most promising battery materials from hundreds made in the lab, and measured the properties of those materials and the nanoscale details of battery operation at the lab’s synchrotron X-ray facility. SLAC’s X-ray free-electron laser is available, as well, for fundamental studies of energy-related materials and processes.

SLAC and Stanford also pioneered the use of cryogenic electron microscopy (cryo-EM), a technique developed to image biology in atomic detail, to get the first clear look at finger-like growths that can degrade lithium-ion batteries and set them on fire. This technique has also been used to probe squishy layers that build up on electrodes and must be carefully managed, in research performed at the Stanford Institute for Materials and Energy Sciences (SIMES).

Nanda said the center will also focus on making energy storage more sustainable, for instance by choosing materials that are abundant, easy to recycle and can be extracted in a way that’s less costly and produces fewer emissions.

Read more on the SLAC website

Researchers identify new material for creating electronic devices

2023/03/272023/03/28

A multidisciplinary research team is developing more efficient and environmentally friendly processes to build light-emitting diodes with the help of the Canadian Light Source (CLS) at the University of Saskatchewan.

Dr. Simon Trudel, professor in chemistry at the University of Calgary and director of the university’s Nanoscience Program, said his team has been studying ways to use amorphous materials to build better “optoelectronic devices” such as organic photovoltaic cells or organic light-emitting diodes (OLEDs), which make possible digital display TV screens, computer monitors and smartphones.

By using a technique called X-ray Absorption Spectroscopy (XAS) at the CLS, Trudel’s team was able to precisely examine the structure of the materials they were experimenting with to create more efficient electronic cells.

Trudel’s team focused on one of the interior layers of the diode called the hole-transport layer, which regulates the movement of electrons — and electrical energy — in a device. They identified an amorphous vanadium oxide compound that could be used for the hole-transfer layer but did not require the standard-but-intense heat treatments to crystallize the material.

Read more on the Canadian Light Source website

Image: Digital displays

#SynchroLightAt75 – Rod MacKinnon’s Nobel Prize in chemistry

2022/06/092022/06/09

Rod MacKinnon – Nobel Prize in chemistry 2003 for work on the structure of ion channels

The structural work of MacKinnon was carried out primarily at the Cornell High Energy Synchrotron Source (CHESS) and the National Synchrotron Light Source (NSLS) at Brookhaven. At the time, CHESS was a first-generation SR source. The award for MacKinnon’s work was the second recognition of SR work by the Nobel Committee. MacKinnon acknowledges the crucial role that the two synchrotron facilities, Cornell Synchrotron (CHESS/MacCHESS) and NSLS, have played in his research on the protein crystallography of membrane channels.

He said, `Without exaggeration that most of what is known about the chemistry and structure of ion channels has come from experiments carried out at these SR centres’.
Rod MacKinnon

Read more on the Nobel Prize website

Image: View showing the location of CHESS, which is underground at Cornell

Credit: Jon Reis

ESRF appoints two new Directors of Research

2022/01/022022/01/04

Gema Martínez-Criado and Annalisa Pastore have been appointed new ESRF directors of research. Martínez-Criado will cover Condensed Matter and Physical and Material Sciences and Pastore Life Sciences, Chemistry and Soft Matter Science.

In its statement, the ESRF Council « unanimously approved the appointments, for a five-year period starting on 01 January 2022, of Dr Gema Martínez Criado, from the Spanish Research Council’s Materials Science Institute of Madrid, as Director of Research for Condensed Matter and Physical and Material Sciences, and of Professor Annalisa Pastore, from King’s College London University, as Director of Research for Life Sciences, Chemistry and Soft Matter Science. » The ESRF Council also « acknowledged the fact that both of these positions were being filled by female candidates of high calibre and expressed the full trust of the Council to continue to lead, in the coming year, the efforts required to fully capitalise on the world leading performances of the EBS storage ring and suite of beamlines.”

Unusual reversibility of molecular break-up of PAHs

2021/02/082021/02/25

By combining the high-resolution x-ray photoelectron spectroscopy at the SuperESCA beamline of Elettra with density functional theory a group of scientists from Italy, UK, Denmark and Germany has shown that the process of hydrogen removal from pentacene molecules adsorbed on Ir(111) follows a reversible chemical route, which allows hydrogen re-attachment to the carbon nanoribbon formed after the thermally induced C–H bond break-up. The thermal dissociation taking place upon controlled annealing can be reversed by cooling the system at room temperature and in a hydrogen atmosphere.

Besides the novelty of the chemical process, this phenomenon could have interesting implications for molecular electronics and for the manipulation of graphene nanoribbons which are known to present higher electron/hole mobilities and better thermal transport when dehydrogenated.

Read more on the Elettra website

Producing less costly, greener hydrogen peroxide

2020/10/212020/10/22

Australian researchers led by the University of New South Wales have used the Australian Synchrotron to understand how the chemical structure of an advanced catalytic material contributes to its stability and efficiency. The approach has the potential to produce hydrogen peroxide (H₂O₂) in a process that is cost-effective with less harm to the environment.

Hydrogen peroxide is an important chemical that used widely in a range of applications, including wastewater treatment, disinfection, paper/pulp bleaching, semi-conductor cleaning, mining and metal processing, fuel cells and in chemical synthesis.

According to an international market research group, IMARC, the global hydrogen peroxide market size was valued at US$4.0 billion in 2017 and is increasing.

Read more on the ANSTO website

Image: The optimized geometry structures of bare CoN₄ moiety and CoN₄ moieties with different coverages of epoxy oxygen. The gray, blue, orange and red balls represent C, N, Co and O atoms, respectively [Reprinted with permission by Creative Commons License: Attribution 4.0 International (CC BY 4.0)]

Milling towards Green Chemistry

2020/08/122020/08/19

Real-time X-ray investigations reveal strong influence of milling equipment on mechanochemical reactions

The result of mechanochemical synthesis can be altered simply by selecting different milling jars and balls. Using the bright X-ray light from PETRA III (shown in green), the team was able to follow the formation of different polymorphs live. (Credit: McGill University, Luzia Germann)

The physical properties of milling jars and balls used in mechanically driven chemical reactions have a considerable influence on the reaction mechanism and outcome. Achieved at PETRA III, this is the result of a time-resolved X-ray study of mechanochemical syntheses. It shows that the material of milling jars, as well as the size and material of the milling balls can be specifically used to control the results of mechanochemical co-crystallisations, as Luzia S. Germann from McGill University (Canada) and co-workers report in the Royal Society of Chemistry’s journal Chemical Science.

Mechanochemistry has recently gained a lot of attention as a cornerstone of green and environmentally-friendly solvent-free synthetic methods. The results of the synchrotron X-ray powder diffraction experiments will contribute to a better understanding of mechanochemical processes and how they can be used in the future to explore the synthesis of new materials.

Read more on the DESY website

Image: The result of mechanochemical synthesis can be altered simply by selecting different milling jars and balls. Using the bright X-ray light from PETRA III (shown in green), the team was able to follow the formation of different polymorphs live. (Credit: McGill University, Luzia Germann)

First direct look at how light excites electrons to kick off a chemical reaction

2020/05/012020/05/14

Light-driven reactions are at the heart of human vision, photosynthesis and solar power generation. Seeing the very first step opens the door to observing chemical bonds forming and breaking.

The first step in many light-driven chemical reactions, like the ones that power photosynthesis and human vision, is a shift in the arrangement of a molecule’s electrons as they absorb the light’s energy. This subtle rearrangement paves the way for everything that follows and determines how the reaction proceeds.
Now scientists have seen this first step directly for the first time, observing how the molecule’s electron cloud balloons out before any of the atomic nuclei in the molecule respond.

While this response has been predicted theoretically and detected indirectly, this is the first time it’s been directly imaged with X-rays in a process known as molecular movie-making, whose ultimate goal is to observe how both electrons and nuclei act in real time when chemical bonds form or break.

>Read more on the LCLS at SLAC website

Image: extract, full image here

Researchers use CHESS to map protein motion

2020/03/092020/04/02

Cornell structural biologists took a new approach to using a classic method of X-ray analysis to capture something the conventional method had never accounted for: the collective motion of proteins.

And they did so by creating software to painstakingly stitch together the scraps of data that are usually disregarded in the process.
Cornell structural biologists took a new approach to using a classic method of X-ray analysis to capture something the conventional method had never accounted for: the collective motion of proteins. And they did so by creating software to painstakingly stitch together the scraps of data that are usually disregarded in the process.
Their paper, “Diffuse X-ray Scattering from Correlated Motions in a Protein Crystal,”published March 9 in Nature Communications.
As a structural biologist, Nozomi Ando, M.S. ’04, Ph.D. ’08, assistant professor of chemistry and chemical biology, is interested in charting the motion of proteins, and their internal parts, to better understand protein function. This type of movement is well known but has been difficult to document because the standard technique for imaging proteins is X-ray crystallography, which produces essentially static snapshots.

Image: This slice through the three-dimensional diffuse map shows intense peaks resulting from lattice vibration, as well as cloudy features caused by internal protein motions.

Shaping attosecond waveforms

2020/02/182020/03/05

Scientists show how to control attosecond light pulses at a free-electron laser.

Chemical reactions and complex phenomena in liquids and solids are determined by the movement and rearrangement of electrons. These movements, however, occur on an extremely short timescale, typically only a few hundred attoseconds (1 attosecond =10^-18 s or one quintillionth of a second). Only light pulses of a comparable duration can be used to take snapshots of the dynamics of electrons. An international team of researchers led by Guiseppe Sansone from the University of Freiburg and including scientists from European XFEL have now, for the first time, been able to reliably generate, control and characterize such attosecond light pulses from a free-electron laser.

“These pulses enable us to study the first moment of the electronic response in a molecule or crystal,” explains Sansone. “With the ability to shape the electric field enables us to control electronic movements – with the long-term goal of optimising basic processes such as photosynthesis or charge separation in materials.”

>Read more on the European XFEL website

Image: Scientists have been able to shape the electric field of an attosecond light pulse.
Credit: Jürgen Oschwald and Carlo Callegari

Inventing a way to see attosecond electron motions with an X-ray laser

2019/12/022019/12/04

Called XLEAP, the new method will provide sharp views of electrons in chemical processes that take place in billionths of a billionth of a second and drive crucial aspects of life.

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have invented a way to observe the movements of electrons with powerful X-ray laser bursts just 280 attoseconds, or billionths of a billionth of a second, long.

The technology, called X-ray laser-enhanced attosecond pulse generation (XLEAP), is a big advance that scientists have been working toward for years, and it paves the way for breakthrough studies of how electrons speeding around molecules initiate crucial processes in biology, chemistry, materials science and more.
The team presented their method today in an article in Nature Photonics.

“Until now, we could precisely observe the motions of atomic nuclei, but the much faster electron motions that actually drive chemical reactions were blurred out,” said SLAC scientist James Cryan, one of the paper’s lead authors and an investigator with the Stanford PULSE Institute, a joint institute of SLAC and Stanford University. “With this advance, we’ll be able to use an X-ray laser to see how electrons move around and how that sets the stage for the chemistry that follows. It pushes the frontiers of ultrafast science.”

Image: A SLAC-led team has invented a method, called XLEAP, that generates powerful low-energy X-ray laser pulses that are only 280 attoseconds, or billionths of a billionth of a second, long and that can reveal for the first time the fastest motions of electrons that drive chemistry. This illustration shows how the scientists use a series of magnets to transform an electron bunch (blue shape at left) at SLAC’s Linac Coherent Light Source into a narrow current spike (blue shape at right), which then produces a very intense attosecond X-ray flash (yellow).
Credit: Greg Stewart/SLAC National Accelerator Laboratory

A new stable form of plutonium discovered

2019/10/182019/12/17

An international team of scientists, led by the Helmholtz Zentrum Dresden-Rossendorf (HZDR), have found a new compound of plutonium with an unexpected, pentavalent oxidation state.

This new phase of plutonium is solid and stable, and may be a transient phase in radioactive waste repositories. The results are published this week in Angewandte Chemie as a Very Important Paper (VIP). Countries across the globe are making efforts to improve the safety of the nuclear waste storage in order to prevent release of radioactive nuclides to the environment. Plutonium, has been shown to be transported by groundwaters from contaminated sites for kilometres in the form of colloids, which are formed by interaction with clay, iron oxides or natural organic matter.
A team of scientists lead by HZDR studies the chemistry of actinides under environmentally relevant conditions, by synthesizing such compounds, and then studying their electronic and structural behaviour both with advanced synchrotron X-ray methods experimentally as well as theoretically. The latest paper of the international team shows how an experiment seemingly gone wrong leads to a breakthrough: the discovery of a new stable form of plutonium.
It all started when Kristina Kvashnina, physicist from HZDR and based at the ROBL beamline at the ESRF, and her team were trying to create plutonium dioxide nanoparticles using different precursors to be studied at ROBL. When they used the Pu (VI) precursor, they realized that a strange reaction took place during the formation of the plutonium dioxide nanoparticles. “Every time we create nanoparticles from the other precursors Pu(III), (IV) or (V) the reaction is very quick, but here we observed a weird phenomenon half way”, explains Kvashnina. She figured that it must be Pu (V), pentavalent plutonium, a never-observed-before form of the element, after doing a high-energy resolution fluorescence detection (HERFD) experiment at the Pu L3 edge at ROBL.

Image: The team in front of the spectrometer of ROBL. Kristina Kvashnina is the second from the right.