DENSITY FUNCTIONAL THEORY

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 work. First, let us talk about the different shapes these molecules...

reading time about 1 minute
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 like a tiny machine. It can help turn carbon dioxide into other chemi...

reading time about 2 minutes
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 study focused on creating a co-crystal using three compounds: nitrofu...

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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 not sound like much, but it has big effects. First, let's ta...

reading time about 1 minute
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 fit into a strict rule. Instead, it adjusts the range-separation param...

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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 very interested in how these bare silicon dimers behave when they're jo...

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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 us predict their pathways. Imagine you have a copper surface (Cu(100)...

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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 help. Manganese, a common metal, plays a crucial role in this dance. S...

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