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 have successfully controlled chemical reactions by manipulating electromagnetic fields in an infrared cavity, improving understanding of reactivity and products formation. The discovery offers a new path for quantum physics to regulate chemical reactions.
A cutting-edge experiment has revealed the quantum dynamics of photosynthesis, starting with a single photon. The discovery solidifies current understanding and will help answer questions about how life works at the smallest scales. By studying individual photons, scientists can build artificial systems that generate renewable fuels.
A team of scientists has engineered a new method for building carbon nanocircuits with adaptable bridges, allowing for the fine-tuning of electronic properties and enabling potential applications in advanced electronics and sustainable energy. The breakthrough could also lead to the development of thermoelectric materials with signific...
Researchers propose a new bonding theory that illustrates how each boron atom satisfies the octet rule and how alternating σ bonds further stabilize the 2D sheet. The theory introduces a new form of resonance, allowing delocalization of σ electrons within the plane.
Researchers at Chalmers University have successfully used a quantum computer to calculate the intrinsic energy of small molecules, demonstrating a new method called Reference-State Error Mitigation. This breakthrough has the potential to advance the boundaries of chemical calculations and simulate complex chemical processes.
Researchers at Argonne National Laboratory and University of Chicago developed a hybrid simulation process using IBM quantum computers to solve electronic structure problems. The new method uses classical processing to mitigate noise generated by the quantum computer, paving the way for future improvements.
A new device developed by quantum engineers can measure the spins in materials with high precision, breaking the current record of thousands of spins. This breakthrough enables researchers to study systems that were previously inaccessible, such as microscopic samples and two-dimensional materials.
A new mathematical theory developed by scientists at Rice University and Oxford University can predict the nature of motions in complex quantum systems. The theory applies to any sufficiently complex quantum system and may give insights into building better quantum computers, designing solar cells, or improving battery performance.
Researchers have developed a quantum computing architecture that enables directional photon emission, the first step toward extensible quantum interconnects. This breakthrough enables the creation of larger-scale devices by linking multiple processing modules along a common waveguide.
Researchers at the University of Tokyo have developed a new method for producing blue quantum dots, which are essential for creating high-quality displays. The breakthrough uses self-organizing chemical structures and a cutting-edge imaging technique to visualize the novel blue quantum dots.
Researchers at Paderborn University developed a new algorithm for quantum computing in chemistry, reducing qubit count and increasing parallelisation. This allows for the simulation of larger molecules and improved accuracy despite 'quantum noise'.
Researchers from the Max Born Institute found that magnesium ions reduce ultrafast fluctuations in water's hydration shell, slowing solvation dynamics. The study reveals a short-range effect of individual ion pairs on dilute aqueous systems.
Researchers at Forschungszentrum Jülich have discovered a new rule for orbital formation in chemical reactions, showing that momentum space distribution plays a crucial role. This finding provides new insights into the behavior of molecules and metal surfaces, enabling more accurate predictions of chemical reactions.
Researchers at Institute of Physics, Chinese Academy of Sciences have discovered new hafnium polyhydrides exhibiting superconductivity above 80K, a temperature threshold previously unattained by any 5d transition metal hydride. The study reveals these compounds display high critical fields and Ginzburg-Landau superconducting coherent l...
Researchers at Princeton University used artificial intelligence to simulate ice formation by individual atoms and molecules with quantum accuracy. This breakthrough enables tracking of hundreds of thousands of atoms over longer timespans than previous simulations.
Researchers from Aarhus and Berlin have developed an algorithm that can predict how complex molecules will bind to the surface of catalysts. This is achieved through a machine-learning approach inspired by 3D Tetris, allowing computers to quickly identify promising catalysts.
Swansea University's nanomaterials researcher, Professor Christian Klinke, has secured £250,000 in funding to recruit early-career scientists. The new appointments will strengthen the research group's focus on nanocrystalline materials used in solar cells and LEDs.
Physicists at HZDR and CASUS improved the density functional theory method to accurately describe quantum many-body systems, breaking a significant simplification. This enables studies of non-linear phenomena in complex materials with unprecedented temporal and spatial resolution.
A novel technique can rapidly detect chiral molecules in complex gas mixtures, identifying fake perfumes and damaged plants. This approach has vast potential for agriculture, quality control of perfumes, and monitoring plant health.
Researchers at Colorado State University have developed a cobalt-based molecule that can detect extremely subtle temperature shifts inside the body, opening up new possibilities for medical imaging and therapy. The noninvasive probe uses radiofrequency waves to read out temperature signals from the body.
Researchers discovered that light can trigger magnetism in normally nonmagnetic materials by aligning electron spins. This breakthrough could enable the development of quantum bits for quantum computing and other applications.
Researchers unveil an algorithm that reduces statistical errors in quantum chemistry calculations, allowing for accurate ground state energy calculation. This enables chemists to develop new materials for sustainable goals such as nitrogen fixation and hydrolysis.
A Japanese research team successfully estimated the bending energy of disiloxane molecules with state-of-the-art quantum Monte Carlo method, overcoming previous simulation challenges. The method's self-healing property reduced basis-set dependence and bias, enabling accurate results without dependence on parameter choices.
Scientists at the University of Missouri study photodissociation reactions on the quantum level, revealing strong quantum effects that challenge classical 'billiard-ball' models. The research could lead to a better understanding of atmospheric chemistry and develop new theoretical frameworks.
Researchers develop technique to study singlet/triplet ratio of electron pairs in charge-separated states, which could lead to advancements in organic solar cells and qubits. The 'pump-push-pulse' method allows for snapshots of spin state at different times.
Scientists have made a breakthrough in controlling the formation of vacancies in silicon carbide, a semiconductor material. The team's simulations tracked the pairing of individual vacancies into a divacancy and discovered the optimal temperatures for creating stable divacancies. This discovery could lead to highly sensitive sensors an...
Researchers from diverse fields have converged on a new definition of quantum nanoscience, placing coherence at its center. The review highlights the nanoscale's role in harnessing useful quantum effects, with applications for industries and governments.
Researchers at Osaka City University developed a new quantum algorithm that calculates potential energy curves of molecules without controlled time evolutions. This addresses issues with conventional quantum phase estimation algorithms, enabling parallel processing and efficient full-CI calculations.
A team of chemists at MIT has developed a method to control the blinking phenomenon in quantum dots using mid-infrared laser light, eliminating intermittency for precise applications. This technique may also be applicable to other materials, enabling new uses in biological research and quantum information science.
A new study suggests that atmospheric conditions in the stratosphere pose a challenge to generating sulfuric acid, a crucial component of a proposed geoengineering strategy to mitigate climate change. Researchers found that solar radiation causes HOSO2 to quickly photolyse, breaking it down into harmful sulfur dioxide, which may reduce...
Researchers have successfully imaged the spin of an individual molecule using electron spin resonance in a scanning tunneling microscope. This achievement allows for precise control of spin states and investigation of magnetic interactions between molecules.
Researchers have classified magnetic materials using a unified description, solving a longstanding problem. The new system provides a complete mathematical characterization of magnetic structures and has implications for quantum applications.
Scientists discovered structural and surface chemistry defects in superconducting niobium qubits that may cause loss. The study pinpointed these defects using state-of-the-art characterization capabilities at the Center for Functional Nanomaterials and National Synchrotron Light Source II.
The University of Hong Kong researchers have developed a novel quantum chemistry technique to reveal complex electron and energy transfer pathways in photophysical processes. The study reveals that strong electron-electron correlations and electron-vibration couplings govern the efficient singlet fission process in organic materials.
Researchers at Princeton Plasma Physics Laboratory have identified a chemical pathway to produce boron nitride nanotubes, a material with properties similar to carbon nanotubes but more difficult to produce. The breakthrough could lead to large-scale industrial production of the nanomaterial for various applications.
Lehigh University will lead a five-year, $25 million research collaboration to develop new semiconductor materials and scalable manufacturing processes for advanced optoelectronic devices. The initiative aims to transform fields like information technology with quantum technologies.
Researchers from Osaka City University have developed a Bayesian phase difference estimation (BPDE) algorithm that directly calculates the energy difference between two relevant quantum states. This breakthrough enables precise accuracy in chemistry problems and overcomes limitations of conventional full-CI calculations.
Researchers at Nagoya City University find a fourfold increase in surface deuterium atoms on nanocrystalline silicon, paving the way for sustainable deuterium enrichment protocols. The efficient exchange reaction could lead to more durable semiconductor technology and potentially purify tritium contaminated water.
A new Science article assesses the technological progress of colloidal quantum dots, which have become industrial-grade materials for a range of technologies. Advances include first demonstration of colloidal quantum dot lasing, discovery of carrier multiplication and pioneering research into LEDs and luminescent solar concentrators.
Researchers at Harvard University used ultracold chemistry to test current quantum theories on chemical reactions, mapping the quantum frontier. They collected data on 57 possible reaction channels, confirming accuracy of statistical theory for most but revealing significant deviations in others.
Researchers used quantum simulations to understand glycerol carbonate, a compound that could improve lithium-ion battery efficiency and reduce environmental impact. The study revealed new details about hydrogen bonding and its effects on solvent properties.
Danna Freedman, a Northwestern University professor, presents a novel approach to quantum chemistry, enabling the creation of next-generation quantum technology. Her research challenges the assumption that molecules are too complex to study effectively, paving the way for new understandings.
Skoltech scientists found that nuclear quantum effects play a significant role in the polarization of alcohols in an external electric field. They discovered that tunneling of excess protons forms intermolecular dipoles with proton-holes, determining dielectric response from dc to THz.
Scientists from the University of Groningen developed a machine learning-based algorithm, PySurf, which reduces electronic structure calculations significantly. The software requires several orders of magnitude less computational time than existing direct dynamics software and is available as an open-source free download.
Researchers have found a closer look at the behavior of electrons in strange metals, which could allow them to understand a mechanism for superconductivity at higher temperatures. This work is crucial for designing high-temperature superconductors that can power cities and levitate cars.
Researchers aim to develop a new method of electrolysis that uses electricity instead of high pressure and temperature, reducing energy efficiency. The goal is to create an environment-friendly process for recycling residues from plastic production.
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.