Articles tagged with Quantum Chemistry
Comprehensive exploration of living organisms, biological systems, and life processes across all scales from molecules to ecosystems. Encompasses cutting-edge research in biology, genetics, molecular biology, ecology, biochemistry, microbiology, botany, zoology, evolutionary biology, genomics, and biotechnology. Investigates cellular mechanisms, organism development, genetic inheritance, biodiversity conservation, metabolic processes, protein synthesis, DNA sequencing, CRISPR gene editing, stem cell research, and the fundamental principles governing all forms of life on Earth.
Comprehensive medical research, clinical studies, and healthcare sciences focused on disease prevention, diagnosis, and treatment. Encompasses clinical medicine, public health, pharmacology, epidemiology, medical specialties, disease mechanisms, therapeutic interventions, healthcare innovation, precision medicine, telemedicine, medical devices, drug development, clinical trials, patient care, mental health, nutrition science, health policy, and the application of medical science to improve human health, wellbeing, and quality of life across diverse populations.
Comprehensive investigation of human society, behavior, relationships, and social structures through systematic research and analysis. Encompasses psychology, sociology, anthropology, economics, political science, linguistics, education, demography, communications, and social research methodologies. Examines human cognition, social interactions, cultural phenomena, economic systems, political institutions, language and communication, educational processes, population dynamics, and the complex social, cultural, economic, and political forces shaping human societies, communities, and civilizations throughout history and across the contemporary world.
Fundamental study of the non-living natural world, matter, energy, and physical phenomena governing the universe. Encompasses physics, chemistry, earth sciences, atmospheric sciences, oceanography, materials science, and the investigation of physical laws, chemical reactions, geological processes, climate systems, and planetary dynamics. Explores everything from subatomic particles and quantum mechanics to planetary systems and cosmic phenomena, including energy transformations, molecular interactions, elemental properties, weather patterns, tectonic activity, and the fundamental forces and principles underlying the physical nature of reality.
Practical application of scientific knowledge and engineering principles to solve real-world problems and develop innovative technologies. Encompasses all engineering disciplines, technology development, computer science, artificial intelligence, environmental sciences, agriculture, materials applications, energy systems, and industrial innovation. Bridges theoretical research with tangible solutions for infrastructure, manufacturing, computing, communications, transportation, construction, sustainable development, and emerging technologies that advance human capabilities, improve quality of life, and address societal challenges through scientific innovation and technological progress.
Study of the practice, culture, infrastructure, and social dimensions of science itself. Addresses how science is conducted, organized, communicated, and integrated into society. Encompasses research funding mechanisms, scientific publishing systems, peer review processes, academic ethics, science policy, research institutions, scientific collaboration networks, science education, career development, research programs, scientific methods, science communication, and the sociology of scientific discovery. Examines the human, institutional, and cultural aspects of scientific enterprise, knowledge production, and the translation of research into societal benefit.
Comprehensive study of the universe beyond Earth, encompassing celestial objects, cosmic phenomena, and space exploration. Includes astronomy, astrophysics, planetary science, cosmology, space physics, astrobiology, and space technology. Investigates stars, galaxies, planets, moons, asteroids, comets, black holes, nebulae, exoplanets, dark matter, dark energy, cosmic microwave background, stellar evolution, planetary formation, space weather, solar system dynamics, the search for extraterrestrial life, and humanity's efforts to explore, understand, and unlock the mysteries of the cosmos through observation, theory, and space missions.
Comprehensive examination of tools, techniques, methodologies, and approaches used across scientific disciplines to conduct research, collect data, and analyze results. Encompasses experimental procedures, analytical methods, measurement techniques, instrumentation, imaging technologies, spectroscopic methods, laboratory protocols, observational studies, statistical analysis, computational methods, data visualization, quality control, and methodological innovations. Addresses the practical techniques and theoretical frameworks enabling scientists to investigate phenomena, test hypotheses, gather evidence, ensure reproducibility, and generate reliable knowledge through systematic, rigorous investigation across all areas of scientific inquiry.
Study of abstract structures, patterns, quantities, relationships, and logical reasoning through pure and applied mathematical disciplines. Encompasses algebra, calculus, geometry, topology, number theory, analysis, discrete mathematics, mathematical logic, set theory, probability, statistics, and computational mathematics. Investigates mathematical structures, theorems, proofs, algorithms, functions, equations, and the rigorous logical frameworks underlying quantitative reasoning. Provides the foundational language and tools for all scientific fields, enabling precise description of natural phenomena, modeling of complex systems, and the development of technologies across physics, engineering, computer science, economics, and all quantitative sciences.
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.
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.
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.
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.
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.
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 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.
Researchers at the University of Waterloo have created a novel quantum dot source that produces near-perfect entangled photons, a crucial step towards global-scale secure quantum communication. This achievement combines two Nobel Prize-winning concepts and has significant implications for quantum key distribution and quantum repeaters.
Researchers at Carnegie Mellon University have created a new machine learning model that can simulate reactive processes in diverse organic materials and conditions. The model, called ANI-1xnr, performs simulations with significantly less computing power and time than traditional quantum mechanics models.
Scientists at NUS developed an AI-enabled atomic robotic probe to fabricate carbon-based quantum materials at the atomic scale. The CARP concept utilizes deep neural networks to autonomously synthesize open-shell magnetic nanographenes with precise engineering of their π-electron topology and spin configurations.
Scientists at Linköping University have successfully developed molecular gears with controlled rotary motion, overcoming previous challenges of single bond rotation. This breakthrough paves the way for future applications in medical drug delivery and solar energy storage.
Researchers at PPPL developed a new theoretical model explaining the process of making black silicon using fluorine gas. The model precisely explains how fluorine breaks certain bonds in silicon, resulting in a rough surface that traps more light, ideal for solar cells.
Researchers on the International Space Station produced a quantum gas containing two types of atoms for the first time in space. This achievement enables studying quantum chemistry, which focuses on how different atoms interact and combine with each other.
Researchers at NC State University developed an autonomous system called SmartDope to synthesize 'best-in-class' materials for specific applications in hours or days. It uses a self-driving lab to manipulate variables, characterize optical properties, and update its understanding of the synthesis chemistry through machine learning.
A new computational approach enables the design of molecules with targeted quantum-mechanical properties, finding that most properties are only weakly correlated among small molecules. The 'freedom of design' concept reveals an intrinsic flexibility in chemical compound space, allowing for simultaneous optimization of multiple properties.
Researchers at Duke University used a quantum computer to measure the geometric phase in light-absorbing molecules, which puts limitations on molecular transformations. This breakthrough allows for direct measurement of a long-standing fundamental question in chemistry, critical to processes like photosynthesis and vision.
Researchers at the University of Sydney have successfully slowed down a simulated chemical reaction by a factor of 100 billion times using a quantum computer. This achievement allows for direct observation of previously inaccessible processes, enabling breakthroughs in fields like materials science and drug design.
Researchers at The Hebrew University of Jerusalem developed an innovative system of 'artificial molecules' made from two coupled semiconductor nanocrystals, achieving fast and instantaneous color switching. This breakthrough enables new possibilities in displays, lighting, and nanoscale optoelectronic devices with adjustable colors.
A Japanese research team has developed a technique that could lead to a new paradigm for genomic analysis using quantum computers. The breakthrough involves identifying single nucleotides, a crucial step toward creating a molecular sequencer of DNA.
Researchers at Rice University have discovered a metal oxide that can enable terahertz technology for quantum sensing. The material, strontium titanate, exhibits unique properties that allow it to interact strongly with terahertz light, forming new particles called phonon-polaritons.
Researchers at the University of Liverpool have developed a mathematical algorithm that can predict the structure of any material just by knowing its atoms. This breakthrough accelerates identification of new materials and their properties, paving the way for sustainable technologies.