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First-principles approaches and concepts to simulate electrochemical interfaces

State-of-the-art approaches for modelling electrified solid–electrolyte interfaces are critically discussed, highlighting key challenges in incorporating thermodynamic open-boundary conditions, large electrostatic potentials and their dynamic fluctuations into realistic ab initio simulations.

GOOD LUCK, HAVE FUN, DON’T DIE — Welcome To The Perfect Prison

Gore Verbinski’s Good Luck, Have Fun, Dont Die hits like a nasty mirror held up at the worst possible angle. On paper, the setup sounds almost playful: a “Man From the Future” drops into a diner in Los Angeles and has to recruit the exact combination of disgruntled strangers for a one-night mission to stop a rogue AI. But the horror isn’t metal skeletons and laser fire. It’s the idea that the end of humanity doesn’t arrive with an explosion. It arrives with an upgrade. A perfectly tuned stream of algorithmic entertainment that doesn’t merely distract people—it replaces them. A manufactured paradise so frictionless, so gratifying, so chemically rewarding, that the messy, strenuous, inconvenient act of being human starts to feel obsolete.

#goodluckhavefundontdie #samrockwell #ai #algorithm.

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Stick chemistry: High-throughput method for finding new molecular glues

Molecular glues are enjoying the spotlight, but discovering new ones is often a matter of luck. A new method, developed by Scripps Research chemist Michael Erb and colleagues, aims to discover new glues more intentionally with a “target-based” approach.


Click chemistry method opens up avenues for intentional glue discovery by .

Chemistry-powered ‘breathing’ membrane opens and closes tiny pores on its own

Ion channels are narrow passageways that play a pivotal role in many biological processes. To model how ions move through these tight spaces, pores need to be fabricated at very small length scales. The narrowest regions of ion channels can be just a few angstroms wide, about the size of individual atoms, making reproducible and precise fabrication a major challenge in modern nanotechnology.

In a study published in Nature Communications, researchers at The University of Osaka have addressed this challenge by using a miniature electrochemical reactor to create ultra-small pores approaching subnanometer dimensions.

In biological cells, ions flow in and out through channels in cell membranes. This ion flow is the basis for generating electrical signals, such as nerve impulses that trigger muscle contraction. The channels themselves are made of proteins and can have angstrom-wide narrow regions. Conformational changes of these proteins in response to external stimuli open and close the channels.

Role of Dopamine in Pain

Dopamine is a member of a class of molecules called the catecholamines, which serve as neurotransmitters and hormones. In the brain, dopamine serves as a neurotransmitter and is released from nerve cells to send signals to other nerves. Outside of the nervous system, it acts as a local chemical messenger in several parts of the body.

Image Copyright: Meletios, Image ID: 71,648,629 via shutterstock.com

A number of important neurodegenerative diseases are associated with abnormal function of the dopamine system and some of the main medications used to treat those illnesses work by changing the effects of dopamine. The condition Parkinson’s disease is caused by a loss of dopamine secreting cells in a brain area called the substantia nigra.

Supercomputer simulations reveal rotation drives chemical mixing in red giant stars

Advances in supercomputing have made solving a long‐standing astronomical conundrum possible: How can we explain the changes in the chemical composition at the surface of red giant stars as they evolve?

For decades, researchers have been unsure exactly how the changing chemical composition at the center of a red giant star, caused by nuclear burning, connects to changes in composition at the surface. A stable layer acts as a barrier between the star’s interior and the outer connective envelope, and how elements cross that layer remained a mystery.

In a Nature Astronomy paper, researchers at the University of Victoria’s (UVic) Astronomy Research Center (ARC) and the University of Minnesota solved the problem.

Quantum trembling: Why there are no truly flat molecules

Traditional chemistry textbooks present a tidy picture: Atoms in molecules occupy fixed positions, connected by rigid rods. A molecule such as formic acid (methanoic acid, HCOOH) is imagined as two-dimensional—flat as a sheet of paper. But quantum physics tells a different story. In reality, nature resists rigidity and forces even the simplest structures into the third dimension.

Researchers led by Professor Reinhard Dörner of the Institute for Nuclear Physics at Goethe University have now determined the precise spatial structure of the “flat” formic acid molecule using an X-ray beam from the PETRA III synchrotron radiation source at the DESY accelerator center in Hamburg. They collaborated with colleagues from the universities of Kassel, Marburg and Nevada, the Fritz Haber Institute, and the Max Planck Institute for Nuclear Physics. The study is published in Physical Review Letters.

To accomplish this, they made use of two effects that occur when X-ray radiation strikes a molecule. First, the radiation ejects several electrons from the molecule (photoelectric effect and Auger effect). As a result, the atoms become so highly charged that the molecule bursts apart in an explosion (Coulomb explosion). The scientists succeeded in measuring these processes sequentially, even though they take place within femtoseconds—millionths of a billionth of a second.

Radiation-Induced Optic Neuropathy Following Radiation Therapy for a Recurrent Tuberculum Sellae Meningioma: A Case Report

A new light-based imaging approach has produced an unprecedented chemical map of the Alzheimer’s brain.

Rice University researchers have produced what they describe as the first full, label-free molecular atlas of an Alzheimer’s brain in an animal model. In simple terms, they created a brain-wide “chemical map” that can help scientists study where the disease appears to take hold and how it spreads over time. Alzheimer’s is also a major public health threat, killing more people than breast cancer and prostate cancer combined.

Instead of focusing only on classic pathology markers, the team examined the brain’s underlying chemistry using a light-based imaging approach paired with machine learning. Their study, published in ACS Applied Materials and Interfaces, shows that Alzheimer’s-linked chemical shifts are patchy across the brain rather than uniform. It also suggests those shifts extend beyond amyloid plaques, the best-known feature of the disease.

Chemists synthesize first stable copper metallocene complex, closing a 70-year gap

Almost half a century ago, a remarkable molecule called metallocene took center stage in chemistry, earning Geoffrey Wilkinson and Ernst Otto Fischer the Nobel Prize. These organic compounds, made of a transition metal “sandwiched” between two flat, ring-shaped organic layers, have since become an integral part of new-age polymers, materials, and pharmaceuticals.

In their recent work published in the Journal of the American Chemical Society, a team from University of California brought metallocene back into the limelight with the synthesis of cuprocenes—the first stable version of neutral copper metallocene with the chemical formula Cpttt 2 Cu where Cpttt stands for C5H2tBu3 or bis(tri-tert-butylcyclopentadienyl) ligand. This new complex of copper has blue-green crystals and is stable at room temperature, away from light.

They also produced two new forms of cuprocene: a colorless, negatively charged version via reduction, and a purple, positively charged version via oxidation.

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