Articles tagged with Quantum Chemistry
The study reveals three superconducting phases in K₂Cr₃As₃, each with distinct spin configurations and topological properties. Phase B breaks time-reversal symmetry and may host Majorana excitations, while Phase A could host Majorana states at its boundaries.
Caltech chemical physicists have quantitatively modeled electron interactions in real quantum materials using atomic and electronic structures. The new technique allows for accurate predictions of material properties, exceeding model-based calculations by two orders of magnitude for seven different transition-metal atoms embedded in co...
The Skala AI model, developed by Microsoft Research AI for Science, is now available through the CP2K software ecosystem. CASUS and Microsoft Research collaborated to integrate Skala into CP2K, enabling more accurate quantum mechanical simulations of larger molecular systems. The collaboration aims to improve the accuracy and efficienc...
Researchers designed an end-to-end workflow to identify new blue OLED materials using AI and quantum chemistry. They developed a virtual library of over 19,000 molecules and used machine learning to select promising candidates, which were then experimentally evaluated and found to have high color purity and efficiency.
MARVEL has transformed materials research by combining simulations, machine learning, and experiments to predict and design novel materials. Its open-source codes and computational infrastructures have strengthened the field, enabling reproducible and collaborative discoveries.
Researchers at Texas A&M University develop a laser technique called TRIP to directly measure quantum forces shaping proteins, enabling accurate prediction of how pharmaceutical drugs interact with them. This breakthrough could lead to the design of medicines tailored to specific diseases, revolutionizing precision medicine.
Researchers develop a new strategy to control electronic and magnetic properties of oxide thin films through nanoparticle exsolution, resulting in giant insulator-to-metal transition and room-temperature superparamagnetism
Researchers Anna Galler and Bettina Könighofer at Graz University of Technology will use FWF's Astra awards to identify quantum materials for future electronics and develop trustworthy AI systems. Their projects focus on protecting AI systems from risky actions and exploring new materials with unique electronic properties.
Scientists at the University of Osaka developed a theoretical framework to explain the anomalously large magnetic susceptibility of organic radical fluids. They found that dynamic magnetic interactions during molecular collisions enhance the magnetic susceptibility, explaining the phenomenon beyond conventional theories.
Researchers at TUM have developed a protein-based sensor that can detect magnetic fields and be controlled by radio waves. This technology has great potential for near-term biotechnological applications, including biological quantum sensors and radio wave-controlled cell activity.
Researchers from The University of Osaka created a cobalt-based honeycomb structure that exhibits strong magnetic interactions and ferromagnetic-like behavior. This breakthrough may lead to lower-cost quantum computing materials using relatively cheap and widely available cobalt.
Researchers found that electron spin interacts differently with mirror-image molecules, causing small but meaningful differences in behavior during dynamic processes. This asymmetry could lead to the dominance of a single 'hand' in biology, offering a possible route toward understanding how one molecular form came to dominate.
Researchers at Goethe University used X-ray radiation to determine the spatial structure of formic acid, finding that its atoms oscillate slightly back and forth. This 'quantum trembling' causes the molecule to lose its symmetry and become effectively three-dimensional at almost every moment.
Researchers Connor Thompson and Samuel Morriss share the US$30,000 prize for proposing innovative experiments on viruses and skin as test subjects for quantum biology. Their essays present novel frameworks for studying 'quantum advantage' and its applications to life's quantum foundations.
Researchers developed a new computational approach to unite two long-divided scientific perspectives in understanding materials. The method reveals how transport properties emerge from quantum effects in materials, correctly modeling challenging test cases such as hydrogen chains and p–n junctions.
Researchers have discovered key design principles for ozone-generating catalysts, which can replace hazardous and carcinogenic chlorine in water treatment. This breakthrough could revolutionize water sanitation practices by providing a safer and more sustainable alternative.
Researchers at Auburn University have developed a new class of materials that allows for tunable electron delocalization, enabling applications in quantum computing, catalysis, and advanced electronics. This breakthrough has the potential to revolutionize fields such as energy transfer, bonding, and conductivity.
Researchers used quantum-chemical molecular dynamics to visualize the ultrafast formation of polarons in NaTaO3, a key photocatalyst for solar water splitting. Positive hole polarons stabilize rapidly and significantly within 50 femtoseconds, while electron polarons show insignificant stabilization energy change.
Gravitinos, charged particles with spin 3/2, are suggested as a new alternative to existing Dark Matter candidates like axions and WIMPs. The JUNO detector, currently under construction, is well-suited for detecting gravitinos due to its large volume.
The U.S. National Science Foundation and UKRI are investing in eight joint research projects tackling underexplored areas in science. The partnership aims to create new molecular-based qubits for quantum computing, ultra-precise navigation and secure communications.
Researchers developed a new tool that combines electronic structure theories and machine learning to simulate transition metal catalytic dynamics. The Weighted Active Space Protocol (WASP) delivers dramatic speedups, enabling simulations of catalysts under realistic conditions.
A team of researchers from Japan has synthesized a novel 2D material, 2H-NbO2, which exhibits strongly correlated electronic properties with two-dimensional flexibility. The discovery paves the way for realizing advanced quantum materials in next-generation electronic devices.
Researchers at the University of Tokyo have successfully grown a novel pencil-shaped structure of gold nanoclusters, dubbed 'gold quantum needles'. These structures show responsiveness to near-infrared light, enabling higher-resolution biomedical imaging and more efficient light-energy conversion. The breakthrough could lead to targete...
A team of scientists observed the earliest steps of ultrafast charge transfer in a complex dye molecule, with high-frequency vibrations playing a central role. The experiments showed that these vibrations initiate charge transport, while processes in the surrounding solvent begin only at a later stage.
BASILISK, a global esports organization for science, partners with CalTech's IQIM and The Planetary Society to amplify science advocacy. BASILISK's players introduce respected scientific institutions to over 3.5 million gamers, expanding science outreach.
Researchers at National Institutes for Quantum Science and Technology developed a technique to decompose polytetrafluoroethylene (PTFE) into gaseous products using electron beam irradiation. This process reduces energy required by 50% compared to traditional methods, making large-scale recycling of fluoropolymers more viable.
Researchers at Penn State have demonstrated how gold nanoclusters can mimic the spin properties of trapped atomic ions, allowing for scalability in quantum applications. The clusters can be easily synthesized in large quantities and exhibit unique Rydberg-like spin-polarized states that mimic superpositions.
The book, co-authored by 29 contributors from over ten countries, offers an introduction to machine learning and deep neural networks for complex quantum problems. It serves as a timely guide for PhD students and researchers looking to apply modern machine learning methods to quantum physics and chemistry.
Researchers have developed a new type of exotic quantum material that can maintain its quantum properties when exposed to external disturbances, paving the way for robust quantum computers. The breakthrough uses magnetism to create stability, making it an important step towards realising practical topological quantum computing.
A team of scientists discovered that electrons and protons are closely linked in certain biological crystals, influencing proton transfer. This connection has implications for understanding energy and information transfer in life.
Researchers developed a new model called React-OT that can predict the transition state of chemical reactions in under a second with high accuracy. The model uses linear interpolation to generate better initial guesses, reducing the number of steps and computation time needed.
Cleveland Clinic researchers successfully tested quantum computing's ability to simulate proton affinity, a fundamental chemical process critical to life. The study used machine learning applications on quantum hardware, achieving higher accuracy than classical computing in predicting proton affinity.
Avelino Corma, John Hartwig, and Helmut Schwarz received the BBVA Foundation Frontiers of Knowledge Award for their fundamental advances in catalysis. They have improved efficiency and reduced energy consumption in various industrial processes through their innovative catalysts.
Researchers uncovered two electron-transfer mechanisms producing hydroxyl radicals, crucial in atmospheric chemistry. The findings reshape our understanding of acid-base chemistry and have implications for air quality, climate science, and biomedical processes.
A novel copper-based zeolite imidazolate framework (Cu-ZIF-gis) has been developed to separate deuterium (D2) from hydrogen (H2) at 120 K (-153°C), exceeding the liquefaction point of natural gas. This material exhibits improved separation efficiency and lower energy consumption compared to traditional methods.
Zuchongzhi-3 achieves quantum supremacy by outperforming classical supercomputers by 15 orders of magnitude, demonstrating the strongest quantum computational advantage in a superconducting system to date. The processor features 105 qubits and 182 couplers, with a coherence time of 72 μs and simultaneous gate fidelities exceeding 99%.
Researchers have confirmed hydrogen's superfluidity at the nanoscale, a quantum state of frictionless flow, using helium nanodroplets. This discovery deepens understanding of quantum fluids and could inspire more efficient hydrogen storage and transport for clean energy applications.
A new quantum-classical approach has been developed for designing photochromic materials, accelerating the discovery of novel compounds. The method identified five promising candidates with key properties essential for photopharmacology applications.
Researchers at National University of Singapore developed novel graphene nanoribbon (JGNR) with unique zigzag edge, enabling one-dimensional ferromagnetic spin chain. This design could enable next-generation multi-qubit systems for quantum computing and advance carbon-based spintronics.
Researchers at Chiba University have created an electronically controllable sliding molecular machine using a newly modified ferrocene molecule. The discovery overcomes the challenge of stabilizing the fragile ferrocene molecule on a flat surface, enabling precise control of its motion through electrical signals.
A novel computational technique using quantum chemical calculations analyzes carotenoid isomers quickly and accurately, reducing margin of error to 2% and boosting analysis speed by months.
A team of scientists and experts led by PNNL has developed a cloud computing approach to democratize access to emerging resources. They demonstrated that cloud computing can provide an agile complement to high-performance computing facilities, enabling complex chemistry workflows to be completed in days instead of months. The initiativ...
Researchers have discovered that the strength of a coupling between nuclear spins depends on the chirality or handedness of a molecule. The study found that in molecules with the same handedness, the nuclear spin aligns in one direction, while in molecules with opposite handedness, it aligns in the opposite direction.
The Rice-led MURI project aims to develop innovative single-atom reactor systems and analyze various chemical processes of strategic importance to the DOD. The researchers, led by Naomi Halas, seek to improve energy efficiency and reduce protocol intensity in chemical reactions.
A new structure of light has been discovered that can accurately measure chirality in molecules, a property of asymmetry important in physics, chemistry, biology, and medicine. This 'chiral vortex' provides an accurate and robust form of measurement, allowing for the detection of chiral biomarkers.
Researchers used neural networks to solve fundamental equations in complex molecular systems, achieving promising results in simulating excited states of molecules. This breakthrough could lead to practical uses in materials science and chemical synthesis.
Researchers developed a new computational methodology to simulate polyoxometalate (POM) formation, enabling the prediction of key factors and suitable conditions. This enhances the open-source tool POMSimulator, facilitating efficient processing of numerous speciation models.
Dr. Wen Li's research aims to discover whether quantum tunneling is instantaneous and develop new detector technologies for fast electron processes. This project has the potential to impact various fields, including medicine, business, and biology.
Scientists at National University of Singapore have created electron-hole crystals in an exotic quantum material, paving the way for advancements in computing technologies. The breakthrough was achieved using scanning tunneling microscopy and reveals two distinct ordered patterns at different energy levels.
Physicists at Trinity College Dublin developed a new theory describing the energy landscape of collections of quantum particles. This work addresses decades-old questions and may help scientists design materials revolutionizing green technologies.
For the first time, researchers have measured quadrupolar nuclei using zero-field nuclear magnetic resonance (NMR) spectroscopy. This breakthrough enables precise analysis of molecular structures and spin interactions, with potential applications in medicine and materials science.
A team of researchers from the University of Kansas has discovered a microscopic mechanism that explains why a new class of organic semiconductors outperforms others. This breakthrough could lead to more efficient solar cells and photocatalysts for producing solar fuels, revolutionizing the clean energy sector.
A new study published in Nature Geoscience presents evidence for the origin of Mars' organic material, revealing that it was formed through atmospheric photochemical reactions without life. The discovery confirms a decade-old theory and provides crucial insights into the formation of life's building blocks.
Researchers at Osaka Metropolitan University have developed a novel technique to control Förster resonance energy transfer using optical tweezers. The method, which accelerates energy transfer by increasing laser intensity, offers a non-contact approach for microchemistry and quantum dot applications.
Researchers at Clemson University have developed a new noncentrosymmetric triangular-lattice magnet, CaMnTeO6, which displays strong quantum fluctuations and nonlinear optical responses. This breakthrough material has the potential to lead to advancements in solid-state quantum computing, spin-based electronics, resilient climate chang...
The UW–Madison team developed a label-free method to observe individual molecules using an optical microresonator, allowing for the detection of molecules with unprecedented sensitivity. This breakthrough has potential applications in drug discovery and advanced materials development.
A massive open dataset, OpenDAC, has been created to accelerate direct air capture technology development while reducing costs. The database enables the training of an AI model that predicts material interactions with high accuracy, significantly faster than traditional chemistry simulations.
Researchers at Insilico Medicine developed QFASG, a quantum-assisted algorithm generating novel small-molecule structures from fragments. The tool successfully designed inhibitors for cancer-related proteins, showcasing its potential in accelerating drug discovery and development.
A new statistical-modeling workflow can quickly identify molecular structures of products formed by chemical reactions, accelerating drug discovery and synthetic chemistry. The workflow also enables the analysis of unpurified reaction mixtures, reducing time spent on purification and characterization.
Researchers at Rice University and the University of Illinois Urbana-Champaign have found that chemical reactions can scramble quantum information, similar to black holes. This discovery could lead to new methods for controlling molecular behavior and improving the reliability of quantum computers.