Articles tagged with Quantum Chemistry
Researchers have developed a three-pronged approach to predict novel electrocatalysts, which can simulate many atoms at once and transform catalyst development. The new method allows for high-throughput screening powered by machine learning, accelerating the discovery of efficient electrocatalysts.
Researchers at MSU solved the long-standing enigma of the magnesium dimer's high-lying vibrational states using advanced computational methods. The team's findings, published in Science Advances, provide new insights into the molecule's behavior and pave the way for future experimental studies.
Researchers at the University of Basel developed a non-invasive technique to study individual molecules precisely. The new force spectroscopy method detects molecular vibrations without perturbing its quantum state.
Researchers at Oak Ridge National Laboratory have developed a quantum chemistry simulation benchmark to evaluate the performance of quantum devices. The benchmark characterizes the 'mixed state' of how the environment and machine interact, providing insight into systematic error mitigation in current quantum hardware. This work aims to...
Researchers employ neural networks to predict molecular bond energies, reducing computational cost and improving accuracy. The combination of AI and quantum chemistry calculations provides an efficient tool for quickly predicting molecular bond energies in complex systems.
Researchers successfully demonstrated quantum supremacy by harnessing Google's Sycamore quantum computer and ORNL Summit supercomputer, showcasing the power of quantum computing for solving complex tasks. The experiment outperformed the classical system by a significant margin, providing critical information for future quantum computers.
The American Chemical Society has unveiled its annual 'Talented 12' list, recognizing young chemists tackling world-class problems. This year's class features researchers developing new materials, analyzing proteins, and creating innovative treatments for human diseases.
A team of Virginia Tech researchers has advanced quantum simulation by devising an algorithm that can more efficiently calculate the properties of molecules on a noisy quantum computer. The breakthrough enables simulating molecular properties, which can lead to advances in materials improvement and drug discovery.
Researchers at Osaka City University develop a quantum algorithm to determine spin quantum numbers on quantum computers, enabling accurate wave function calculations. This breakthrough solves complex issues in chemistry and physics, accelerating the development of practical quantum computers.
Scientists from the University of Bristol and ETH Zurich have developed an interactive VR software framework that enables humans to train machine-learning algorithms using 'on-the-fly' quantum mechanics calculations. This allows for high-quality training data generation, improving machine learning models and accelerating scientific dis...
Four Brown University assistant professors, Lorin Crawford, Kathryn Mann, Brenda Rubenstein, and Amitai Shenhav, have been awarded two-year $70,000 fellowships from the Alfred P. Sloan Foundation to further their research in biostatistics, mathematics, chemistry, and cognitive sciences. The fellowships support groundbreaking projects t...
Researchers at UPV/EHU developed a protocol for quantum-enhanced NMR to measure nuclear and electronic spins in arbitrary samples. This allows for unparalleled sensitivity and resolution of chemical shifts in tiny picoliter samples, opening up new research lines for biological sample study.
Researchers from Osaka City University have developed a novel quantum algorithm to perform full configuration interaction calculations suitable for predicting chemical reactions, overcoming the exponential/combinatorial explosion of traditional methods. This breakthrough enables practical applications of quantum chemistry on quantum co...
A team of international researchers has successfully simulated chemical bonds using trapped ions on a quantum computer, marking a significant breakthrough in the development of full-scale quantum computers. This achievement demonstrates the potential of quantum chemistry to unlock new insights into material properties and behavior.
Judy Wu's research proposes connecting aromaticity and hydrogen bonding to control material properties. Her work may lead to the development of new materials with novel properties.
The discovery suggests that the increase in oxygen in the biosphere triggered the addition of supplementary amino acids to form more functional proteins. The newer amino acids have systematically softer chemistry, making them more reactive and prone to undergo chemical changes.
The Pitt research team is developing a new approach using machine learning and quantum chemistry calculations to predict effective and degradable chelating agent candidates. This project aims to improve the sustainability of industries such as detergent manufacturing, heavy metal treatment, and waste remediation.
Researchers at the University of Vienna developed a quantum ruler for biomolecules using a novel arrangement of nanogratings and laser beams. The technique allows for precise measurement of molecular electronic properties, such as those of vitamins A, E, and K1, with high accuracy.
Researchers have performed a quantum-mechanical simulation of an ultracold chemical reaction, revealing the underlying chaotic dynamics of the system. The study's findings have important implications for controlled chemistry experiments and technological applications in quantum computing and sensing.
Researchers have discovered a novel approach to controlling quanta using the tennis racket effect, which can visualize fault-tolerant manipulation of quanta. This breakthrough enables faster and more efficient quantum computing, with potential applications in secure networks and ultrafast quantum computers.
Gustavo Scuseria, a renowned chemist at Rice University, has won the Royal Society of Chemistry S F Boys - A Rahman Award for his outstanding innovative research in computational chemistry. He will share his exciting new results during a lecture tour in the U.K., focusing on solving the strong correlation problem.
Researchers at Sandia National Laboratories have developed computationally efficient methods to approximate potential energy surfaces, allowing for the detailed study of complex hydrocarbon molecules. The technique speeds up quantum mechanical computations by exploiting the low-rank structure of potential energy surfaces.
Theoretical chemists at Princeton University developed operational dynamic modeling (ODM), a new approach to model quantum friction, which satisfies both the Heisenberg Uncertainty Principle and produces real observations. This breakthrough opens a way forward to understand not only quantum friction but also other dissipative phenomena.
Scientists are exploring the formation of novel molecular aggregates at ultra-cold temperatures, where quantum mechanical principles govern interactions between atoms and molecules. By studying synthetic solids created by optical lattices, researchers aim to develop a new theory describing the chemistry of ultra-cold atoms.
Scientists have successfully imaged ultrafast unidirectionally rotating molecules at 100 billion per second, revealing a quantum wave-like nature. The high-resolution imaging reveals rotational wave packets with distinct angular velocities, showcasing the transition from quantum to classical behavior.
Researchers at Princeton University have directly observed the electronic states of iron-sulfur clusters in enzymes, revealing an order of magnitude more accessible states than previously reported. This discovery presents many different chemical possibilities and could explain the ubiquity of these clusters in biological processes.
Yale physicists have successfully cooled strontium monofluoride to near absolute zero using magneto-optical trapping, enabling new research in quantum chemistry and particle physics. The discovery opens doors for experimentation in precision measurement, quantum simulation, ultracold chemistry, and tests of the standard model.
Researchers found that pyrrole molecule movement is affected by quantum laws, changing the energy landscape and impacting the whole molecule. The study's results suggest that 'zero-point energy' plays a crucial role in the molecule's diffusion on metal surfaces.
Researchers confirm experimentally that quantum effects allow chemical reactions to proceed rapidly, even at low energies. By merging beams of particles, they achieved a collision temperature of just 0.01 K and observed dramatic changes in reaction rates, revealing the power of quantum phenomena in cold chemistry.
Researchers successfully demonstrated quantum behavior in molecules with over 400 atoms, resolving a key aspect of 'Schroedinger's cat.' The experiment used tailor-made organic molecules that can exist in a superposition of clearly distinguishable positions.
Researchers at Tel Aviv University have discovered a new way to melt glass by cooling it to near Absolute Zero, using quantum mechanics to defy classical physics. This breakthrough could pave the way for future materials science discoveries.
Physicists at JILA have observed chemical reactions near absolute zero, demonstrating that chemistry is possible at ultralow temperatures. By controlling ultracold molecules' internal states and molecular motions, scientists can study how the molecules scatter or interact with each other quantum mechanically.
Researchers at University of Toronto have found evidence of quantum mechanics in marine algae's ability to optimize photosynthesis. This discovery suggests that energy from absorbed light resides in a state known as coherence, allowing for efficient flow of energy through the system.
A team of chemists at the University of Georgia has proposed a mechanism for how adenine, a key component of DNA, might be formed from five cyanide molecules under terrestrial conditions. The research suggests that simple molecules can combine chemically to form the building blocks of life, offering a new answer to an unsolved puzzle.
Researchers create quantum mechanical analog of Ulam's conjecture to control chemical reactions and move quantum objects. This method uses photons to harness chaotic motion, allowing for efficient steering of quantum systems between two specified states.
Prof. Shaik, a renowned expert in organic chemistry, has been selected by the AAAS for his groundbreaking work on valence bond theory, which has recharted the mental map of chemistry. He is a recipient of numerous prestigious awards, including the Outstanding Young Chemist Award and the Lise Meitner-Alexander von Humboldt Research Award.
Daniel Crawford's work aims to prevent undesirable side effects in synthetic drugs by accurately determining molecule handedness. He is developing computer models to compute optical rotation, allowing natural-products chemists to identify the correct hand of molecules.
Computers can now simulate complex molecular reactions with larger molecule sizes, expanding the capabilities of quantum chemistry. Researchers aim to reduce computation time without losing accuracy.