Chemistry • DIPC Computational and Theoretical Chemistry • Quantum chemistry
Chemical bonds are among the most familiar ideas in science. They explain why hydrogen and oxygen combine to form water, why carbon atoms build long chains in organic molecules, and why every substance has the shape and properties it does. Yet, despite their central role in chemistry, bonds are not directly observable objects. They are […]
Pressure is usually imagined as a force that simply squeezes matter into a smaller space. At the molecular level, however, the story is more subtle. A recent computational chemistry study explored how pressure changes the shapes of molecules and the fleeting structures known as transition states, which appear briefly as reactions occur. The work focused […]
¨The chemical bond¨ is one of the most often used concepts in chemistry. It is also one of the eldest terms since the first definition of chemical bond comes from the studies of G.N. Lewis who published his classical paper on interactions between atoms in 1916 . Lewis stated that ¨ we shall say that […]
Light can do more than illuminate matter. In some metal complexes, it can break chemical bonds in a highly controlled way, releasing specific molecules only when and where light is applied. This idea lies behind photoactivated chemotherapy, a strategy in which relatively inactive compounds become chemically reactive after irradiation. Ruthenium complexes are among the most […]
Plutonium has captured the attention of scientists since its discovery in the early 1940s. This enigmatic element has an important role to play in emerging energy technologies like nuclear batteries and reactors, but it also has complicated electronic behavior that causes some intriguing effects. Its electron structure contributes to unconventional entropic properties at low temperatures […]
C-H bond The emission of methane, a highly potent greenhouse gas, is escalating due to livestock farming and the ongoing thawing of permafrost. Converting methane and longer alkanes into more benign and valuable chemicals presents an opportunity to mitigate these hazards while providing a vast resource for the chemical industry. Nevertheless, the conversion of methane […]
A new process that lets scientists chemically cut apart and stitch together nanoscopic layers of two-dimensional materials — like a tailor altering a suit — could be just the tool for designing the technology of a sustainable energy future. Researchers have developed a method for structurally splitting, editing and reconstituting layered materials, called MAX phases […]
Chemistry • DIPC Computational and Theoretical Chemistry • Materials
If we are asked what a metal is, most likely we would think almost automatically in those elements that we see as lustrous solids, good conductors of heat and electricity, that tend to form positive ions, and with a particular chemical bond that keep metal atoms in place, the metallic bond. And all of this […]
The capacity of creating an electronic bonding network between localized units would be key to enhance the critical temperature in hydrogen-based superconductors, according to recent results. The field of hydrogen-based superconductivity has progressed enormously since 1968, when Ashcroft first proposed that pressurized hydrogen may become a high-temperature superconductor due to the high energy of its […]
A silicate is any of a group of substances containing negative ions composed of silicon and oxygen. With this definition it is no surprise that silicates are a huge group. Natural silicates form the mayor component of most rocks, the bulk (90 %) of the Earth´s outer crust and one third of all minerals. The […]