Articles tagged with Quantum Chemistry
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.
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.