DENSITY FUNCTIONAL THEORY

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Dec 10 2025SCIENCE

Changing Colors with Tiny Swaps: The Science Behind Glowing Crystals

Scientists have been playing with crystals to make them glow in different colors. They did this by swapping tiny parts of the crystal and watching what happens. These crystals are made of stuff like potassium, fluorine, and other elements. The main star here is chromium, which is added to the crysta

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Jun 26 2025SCIENCE

Tiny Copper Team Tackles Big CO2 Challenge

Copper nanoclusters are like tiny teams of atoms that can do big things, like helping to turn CO2 into useful stuff. But these teams often fall apart because copper atoms are too reactive. Most of the time, scientists use copper(I) atoms to build these clusters, but they're not as good at their job

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May 26 2025SCIENCE

Unraveling the Mysteries of Thiophene Chains

Thiophenes are a special type of molecule. They are made up of sulfur and carbon rings. They are interesting because they can twist and turn in different ways. This twisting affects how they behave and how they interact with light. Scientists have been studying these molecules to understand how they

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May 17 2025SCIENCE

Boosting Carbon Dioxide Conversion with Tiny Catalysts

Carbon dioxide is a big problem for our planet. But what if we could turn it into something useful? That is where tiny catalysts come in. These are not your usual catalysts. They are made of a single atom of metal. This atom is held in place by a special ring of nitrogen atoms. This setup is l

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Apr 15 2025SCIENCE

Unlocking Drug Potential: A Fresh Look at Co-Crystal Chemistry

Drug development has always been a complex process. It involves improving the way drugs work and how they behave in the body. One exciting area of research is co-crystal technology. This method is eco-friendly, simple, and effective. It offers a new way to enhance the properties of drugs. A recent

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Mar 22 2025SCIENCE

Lighting Up BaTiO3 with La and Mn

The world of materials science is always looking for ways to make things better. One interesting experiment looked at how adding a bit of lanthanum and manganese to BaTiO3 affects its properties. This mix, called BLTM, changes the shape of the crystal structure, making it more cube-like. This might

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Feb 12 2025SCIENCE

Boosting Molecular Excitement with Smart Range-Separated Hybrids

Imagine trying to understand how molecules get excited. Scientists have come up with a clever way to do this using something called range-separated hybrids (RSHs). These RSHs are part of a bigger idea called time-dependent density functional theory. This new method doesn't force things to f

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Jan 30 2025SCIENCE

Silicon Wires: A Closer Look at Electronic Structures

Silicon is an incredible element, and its structures can be fascinating. You may have heard of a hydrogen-terminated Si(100) surface, where atoms stick out and have loose bonds. These loose ends are like tiny islands of high energy, stuck between the usual energy levels of silicon. Scientists are ve

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Dec 03 2024SCIENCE

Exploring Methyl Thiolate Movement on Copper Surfaces with Vacancy Voyages

Have you ever wondered how tiny molecules like methyl thiolate (CH₃S) move around on copper surfaces covered with chlorine or bromine? Scientists have studied this using a video scanning tunneling microscope (STM) in an electrochemical setup. But now, let's dive into how computer calculations help u

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Dec 02 2024SCIENCE

Manganese's Surprising Twist in Unlocking Hydrogen

Ever wondered how tiny metal fragments can transform simple molecules? Researchers have recently uncovered a fascinating secret about manganese in a chemical reaction called acceptorless dehydrogenation. This reaction is like a dance where molecules give up their hydrogen atoms without any outside h

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