Quantum chemistry is a branch of chemistry focused on the application of quantum mechanics to chemical problems and systems. It seeks to explain the behavior of electrons in atoms and molecules, which in turn helps in understanding chemical bonding, reaction dynamics, and physical properties of materials. Quantum chemistry uses mathematical models and techniques to calculate and predict molecular structures and properties, such as electron distribution, energy levels, and reaction rates. Techniques commonly employed in quantum chemistry include wavefunction methods like Hartree-Fock and post-Hartree-Fock, and density functional theory (DFT), which are used to approximate the solutions of the Schrödinger equation for molecular systems. This field is fundamental to many areas of chemistry and material science, aiding in the design of new materials and drugs, and it is integral to advancing nanotechnology and understanding biological processes at a molecular level.
Physicists at Trinity College Dublin have advanced quantum mechanics, enabling better simulations and potential breakthroughs in green technologies. Grasping the precise energy landscapes of quantum…
Researchers at Mainz University and the University of California, Berkeley, have made significant advancements in zero-field nuclear magnetic resonance spectroscopy, setting new standards for benchmarking…
University of Wisconsin–Madison scientists have developed a new, highly sensitive method to detect and analyze single molecules without using fluorescent labels, potentially transforming research in…
Harvard researchers have shown that quantum coherence can survive chemical reactions at ultracold temperatures. Using advanced techniques, they demonstrated this with 40K87Rb bialkali molecules, suggesting…
Research from Rice University and the University of Illinois Urbana-Champaign has shown that molecules can scramble quantum information as effectively as black holes, with implications…
Researchers at the National University of Singapore (NUS) have developed an innovative method for creating carbon-based quantum materials atom by atom. This method combines the…
Utilizing generative artificial intelligence, chemists from MIT developed a model that can predict the structures formed when a chemical reaction reaches its point of no…
A new model from PPPL researchers explains the production of black silicon using fluorine gas, enhancing its application in solar cells and marking a new…
The findings can be used to design molecules with custom quantum coherence properties, laying the chemical foundation for emerging quantum technologies. In quantum mechanics, particles…
The remotely operated facility aboard the International Space Station has created another tool that researchers can use to probe the fundamental nature of the world…
Using data-driven methodologies, researchers have identified a “freedom of design” in molecular structures due to weak correlations in quantum-mechanical properties. This discovery, coupled with machine…
Researchers have experimentally verified a longstanding theory that posited that electron density is unevenly distributed in aromatic molecules. Researchers from the IOCB Prague, the Institute…
A quantum computer slowed simulated molecular quantum effects by a billion times, allowing researchers to directly measure them for the first time. Researchers at Duke…
What happens in femtoseconds in nature can now be observed in milliseconds in the lab. Scientists at the University of Sydney have achieved a groundbreaking…
A cutting-edge experiment has unveiled the quantum dynamics underlying one of nature’s most essential processes. Using a complex cast of metal-studded pigments, proteins, enzymes, and…
Osaka City University creates a general quantum algorithm, executable on quantum computers, which calculates molecular energy differences without considering relevant total energies. As newly reported…
Scientists at Freie Universität Berlin develop a deep learning method to solve a fundamental problem in quantum chemistry. A team of scientists at Freie Universität…
Researchers at the Department of Energy’s Oak Ridge National Laboratory have developed a quantum chemistry simulation benchmark to evaluate the performance of quantum devices and…