Quantum chemical calculations have been used to solve big mysteries in space. Soon the same calculations may be used to produce tomorrow’s cancer drugs.
Some years ago research scientists at the University of Oslo were able to show that the chemical bonding in the magnetic fields of small, compact stars, so-called whitedwarf stars, is different from that on Earth. Their calculations pointed to a completely new bonding mechanism between two hydrogen atoms. The news attracted great attention in the media. The discovery, which in fact was made before astrophysicists themselves observed the first hydrogen molecules in white dwarf stars, was made by UiO’s Centre for Theoretical and Computational Chemistry. They based their work on accurate quantum chemical calculations of what happens when atoms and molecules are exposed to extreme conditions.
The research team is headed by Professor Trygve Helgaker, who for the last thirty years has taken the international lead on the design of a computer system for calculating quantum chemical reactions in molecules.
Quantum chemical calculations are needed to explain what happens to the electrons’ trajectories within a molecule.
Consider what happens when UV radiation sends energy-rich photons into your cells. This increases the energy level of the molecules. The outcome may well be that some of the molecules break up. This is exactly what happens when you sun-bathe.
“The extra energy will affect the behaviour of electrons and can destroy the chemical bonding within the molecule. This can only be explained by quantum chemistry. The quantum chemical models are used to produce a picture of the forces and tensions at play between the atoms and the electrons of a molecule, and of what is required for a molecule to dissociate,” says Trygve Helgaker.
The absurd world of the electrons
The quantum chemical calculations solve the Schrödinger equation for molecules. This equation is fundamental to all chemistry and describes the whereabouts of all electrons within a molecule. But here we need to pay attention, for things are really rather more complicated than that. Your high school physics teacher will have told you that electrons circle the atom. Things are not that simple, though, in the world of quantum physics. Electrons are not only particles, but waves as well. The electrons can be in many places at the same time. It’s impossible to keep track of their position. However, there is hope. Quantum chemical models describe the electrons’ statistical positions. In other words, they can establish the probable location of each electron.
The results of a quantum chemical calculation are often more accurate than what is achievable experimentally.
Among other things, the quantum chemical calculations can be used to predict chemical reactions. This means that the chemists will no longer have to rely on guesstimates in the lab. It is also possible to use quantum chemical calculations in order to understand what happens in experiments.
Read more: The nanomedicines of the future will build on quantum chemistry
The Latest on: Quantum chemistry
[google_news title=”” keyword=”Quantum chemistry” num_posts=”10″ blurb_length=”0″ show_thumb=”left”]
via Google News
The Latest on: Quantum chemistry
- Photonic Hires Global Quantum Leaders in Key Leadership Roleson May 2, 2024 at 6:20 am
Photonic Inc., a leader in distributed quantum computing in silicon, today announced it is scaling up its executive leadership team with industry forerunners in the areas of research and development, ...
- Researchers create massive open dataset to advance AI solutions for carbon captureon May 2, 2024 at 5:50 am
To avoid catastrophic climate impacts, excessive carbon emissions must be addressed. At this point, cutting emissions isn't enough. Direct air capture, a technology that pulls carbon dioxide out of ...
- Australia's nearly $1b bet on quantum computingon April 29, 2024 at 11:07 pm
The Federal and Queensland governments are jointly investing almost a billion dollars in a company which hopes to build the world's first commercially viable quantum computer.
- Scientists bouyed by $940m quantum computing fundingon April 29, 2024 at 3:00 pm
Some of the nation's top quantum scientists are welcoming the Federal and QLD governments' plans to invest nearly $1 billion in a plan to build the world's first commerically-viable quantum computer ...
- Quantum fiber optics in the brain enhance processing, may protect against degenerative diseaseson April 29, 2024 at 8:31 am
The effects of quantum mechanics—the laws of physics that apply at exceedingly small scales—are extremely sensitive to disturbances. This is why quantum computers must be held at temperatures colder ...
- Creating quantum sensors - chemistry meets physicson April 24, 2024 at 5:00 pm
Ben King didn’t set out to create a long-sought after material to be used in quantum sensing devices, but life, like quantum science, can be weird. King, a professor in chemistry at the University of ...
- Quantum chemistry articles from across Nature Portfolioon April 22, 2024 at 4:59 pm
Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however ...
- Quantum Computers Can Now Run Powerful AI That Works like the Brainon April 22, 2024 at 5:30 am
Seven years later the transformer, which enables ChatGPT and other chatbots to quickly generate sophisticated outputs in reply to user prompts, is the dynamo powering the ongoing AI boom. As ...
- Microsoft And Quantinuum Improve Quantum Error Rates By 800xon April 18, 2024 at 5:22 pm
Microsoft and Quantinuum researchers have achieved a significant improvement in quantum error correction that could pave the way for more powerful quantum computers.
- Under-display facial recognition possible with quantum-inspired computational chemistryon April 16, 2024 at 9:33 am
Under-display cameras and facial recognition are in high demand as consumers yearn for smartphones with a bezel-free display.
via Bing News