Articles tagged with Theoretical 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 used quantum mechanical simulations to study the interaction of light with ice, revealing new insights into its chemical properties. The findings have implications for understanding the release of greenhouse gases from thawing permafrost and improving predictions of climate change.
Researchers at CARS create detailed maps of chemical reactivity, discovering regions of unexpected outcomes and reconstructing intricate reaction networks. This new understanding enables control over the formation of different major products from a set of starting materials.
Researchers at Ohio State University have developed a novel method to generate metal carbenes, highly useful for drug synthesis and materials development. The new approach is 100 times better than previous methods, making it easier and safer to produce these short-lived carbon atoms.
Researchers have developed a theoretical model that enhances passive radiative cooling by generating positive photon chemical potential, allowing for more efficient heat emission. The system can reach cooling powers of up to 485 watts per square meter, surpassing typical radiation power from a blackbody at room temperature.
Scientists create two innovative electrolysis systems that use urea found in urine and wastewater to produce green hydrogen at a lower cost than traditional methods. The breakthrough overcomes limitations such as toxic by-products and corrosion issues, paving the way for scalable production.
A team of scientists at UNIST developed a data-driven structure prediction algorithm that led to the synthesis of three novel porous materials with exceptional selectivity in gas separation. The newly developed materials have significant potential for greenhouse gas separation and purification applications.
Scientists have discovered a new pathway for the reaction of Criegee intermediates with water vapor, approximately 100 times faster than previously predicted. The 'roaming mechanism' driven by strong dipole-dipole interactions between molecules leads to a higher probability of reaction, revising our understanding of key atmospheric pro...
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 new study from Rice University researchers introduces a theoretical framework that quantitatively predicts menopause timing by analyzing how ovarian follicles transition through different stages. The model explains why menopause occurs and sheds light on individual variability and cross-population differences, providing insights that...
Researchers at Vienna University of Technology have developed a new alloy, pyrochlore magnet, that exhibits nearly zero thermal expansion over an extremely large temperature range. This breakthrough is due to the material's heterogeneous composition, which balances out the usual thermal expansion effect.
Researchers at the University of Surrey have discovered a unique mix of lipids in polar bear fur that drastically reduces ice adhesion, paving the way for safer and more sustainable anti-freezing solutions. The study found that specific lipids, such as cholesterol and diacylglycerols, exhibit low adsorption energies on ice.
Researchers have made a breakthrough in decoding the growth process of Hexagonal Boron Nitride (hBN), a 2D material with unique versatility. The findings reveal the formation of nanoporous hBN, expanding its potential environmental applications, including sensing and filtering pollutants.
The 26th Nagoya Medal of Organic Chemistry will be held on January 24th, 2025, with gold medalist Professor Alois Fürstner presenting lectures on catalysis and metal-carbene chemistry. Silver medalist Professor Masayuki Inoue will discuss total synthesis of highly oxygenated natural products.
Julian West, assistant professor of chemistry at Rice, recognized for harnessing free radical intermediates through inner sphere photocatalysis. His work holds significant implications for organic synthesis and developing next-generation therapeutics and materials.
The FRIB research team has identified a flaw in physics models of massive stars and supernovae, revealing inconsistencies with observational gamma-ray astronomy data. This discovery was made possible by the development of a new experimental method that enabled the team to study short-lived isotopes, including iron-60.
Researchers at Nagoya University have identified a chemical compound that regulates stomatal density in plants, reducing water loss through transpiration. The compound, Stomidazolone, inhibits stomatal development without affecting plant growth, offering a promising solution for drought-prone environments.
Chemists at Brookhaven Lab develop new theoretical framework to accurately predict catalyst behavior, revealing how conditions like temperature and pressure can change a catalyst's structure, efficiency, and products. The study highlights the significant impact of reaction environment on catalytic performance.
Researchers have observed symmetry-breaking dynamics in ionized CO₂ dimers, leading to the formation of CO₃ moieties. This phenomenon has significant implications for atmospheric chemistry and astrochemistry, providing new insights into molecular behavior under extreme conditions.
A new study by Prof. Daniel Mandler and his team found that organic molecules can significantly influence the electrical properties of gold nanoparticles, up to 71 mV. The research highlights the importance of capping agents in controlling nanoparticle behavior and provides insights for customizing their interactions.
Research using a novel microscopic technique reveals that gold nanoparticles' lethality to cancer cells is more complex than previously thought. Smaller nanoparticles can regenerate and divide after initial stress, while larger star-shaped particles cause oxidative stress leading to programmed cell death.
Researchers at Hokkaido University have developed a cost-effective and high-capacity cathode material for lithium-ion batteries by doping abundantly available elements, such as aluminum and silicon. The addition of these elements forms strong covalent bonds, enhancing the material's cyclability and capacity retention.
A German-American research team has developed an innovative idea to improve the properties of ultra-thin magnetic materials by reacting them with hydrogen. The researchers have identified three promising candidates that can be magnetically activated by hydrogen passivation, paving the way for new types of electronic components.
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.
Nai-Hui Chia, an assistant professor of computer science at Rice University, has received a National Science Foundation CAREER Award to develop a new theoretical framework for efficient quantum algorithms. The grant aims to enhance the security of quantum cryptography and tackle complex problems in physics and machine learning.
Researchers at Hokkaido University have developed a new category of molecules that can undergo internal rotation on interaction with light, opening possibilities for photochemical switching functions and bioactive molecules. This breakthrough could lead to precisely targeted applications in biological systems and eventual therapeutic p...
Researchers at Tohoku University and Shanghai Jiao Tong University developed a machine learning method to predict the growth of carbon nanostructures on metal surfaces. The approach combines theoretical models with data from chemistry experiments to control the dynamics of material growth, leading to improved quality and efficiency.
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.
A team at Pohang University of Science & Technology has successfully created the world's first plumber's nightmare structure in block copolymers, a complex configuration where polymer chain ends coalesce inward. This achievement showcases the potential for self-assembly in block copolymers and opens up new possibilities for materializi...
Researchers at Gwangju Institute of Science and Technology developed metal-enhanced fluorescence probes for rapid and accurate detection of influenza viruses. The probes showed high sensitivity and specificity, detecting the virus even at low concentrations, with a remarkable accuracy of over 99%.
Scientists create molecular model of triglyceride transport in mycobacterial barrier, discovering 'Trojan horse' system to weaken pathogen's defenses. This breakthrough could lead to more effective therapies against tuberculosis.
Researchers at UEA have proposed a new method to investigate quantum-mechanical processes in molecules using quantum light. The study shows that phonon signatures can be detected in photon correlations, providing a toolbox for studying quantum sound interactions.
Computer simulations reveal that water molecules play a key role in the formation of biomolecular condensates, which act as specific microreactors for biochemical reactions. The confinement of water molecules inside these condensates is an unfavorable driving force, while their freedom outside is favorable.
By controlling the arrangement of multiple layers within crystals, researchers can tune the materials' optoelectronic properties and emit light of specific energies. This technique has significant implications for applications such as LEDs, solar cells, and lasers.
The study provides a condensed overview of recent advances and challenges in atmospheric and pressurized PVSRs, highlighting potential for improving performance through geometrical parameter optimization and spectrally selective absorption. Standardized evaluation methods remain essential to unlock the full potential of PVSRs.
Scientists at Heidelberg Institute for Theoretical Studies discovered that collagen's weak sacrificial bonds rupture before the main structure, protecting tissue from excessive force. This mechanism helps to localize damage and promote recovery by dissipating mechanical stress and reducing oxidative stress in the body.
Researchers at HSE MIEM developed a theoretical model predicting optimal parameters for polymer coacervation, which will enhance the efficiency of polymer synthesis. The model considers factors such as polymer chain length and attraction strength, allowing chemists to synthesize tailored polymers.
Kolomeisky aims to develop analytical models that quantify the role of heterogeneity in chemical and biological processes. He plans to explore its impact on catalytic reactions, antimicrobial peptides and early cancer development.
Scientists have developed a new dynamic probe to measure electric interactions between molecules and the environment. Using ultrashort terahertz pulses, they mapped the optical absorption of molecules in an external electric field, revealing the strength and dynamics of these forces.
Researchers from Radboud University have developed a quantum simulator to create artificial molecules resembling real organic ones. This allows for the simulation of complex chemical reactions and properties, paving the way for new materials and technologies.
Researchers have developed new methods to analyze dry-coated drug particles using 3D Raman mapping, which can effectively slow down dissolution rates. Another study introduces a novel technique for detecting complex traditional Chinese medicines, preventing adulteration and counterfeiting.
Researchers at McGill University have made a major breakthrough in understanding the fundamental structure of melanin, a pigment that gives humans their skin, eye, and hair color. The study revealed that a specific component of melanin can convert light into heat across all wavelengths, providing broad-spectrum protection.
Researchers at Colorado State University have created a synthetic molecule with an asymmetric oxygen atom that remains stable and nonreactive. This feat is significant because chiral molecules can have drastically different properties and are crucial in fields like drug discovery and materials engineering.
Researchers at Rice University's Center for Theoretical Biological Physics discovered Aedes aegypti's chromosomes have a unique 'liquid crystal' structure, unlike other species. This finding may provide insights into the functioning of genomes and gene regulation.
Researchers utilized the Chemistry42 platform to generate novel molecular structures and identified a hit molecule for CDK20, a promising target for hepatocellular carcinoma. The platform's customizable reward function and generative models enabled efficient design and optimization of molecules.
Researchers at Rice University have discovered a new way protein structures communicate with each other to regulate hormone activity. This finding could lead to improved therapies for breast cancer and other diseases.
The Research Training Group 2861 aims to create a standard approach to PCL education through an interdisciplinary program combining chemistry, physics, and materials science. The group will develop open-access online lectures and tutorials, as well as an open-access textbook on PCLs.
Scientists have successfully created two types of light-driven molecular motors that can both rotate and fluoresce in the same molecule. This achievement demonstrates that these motors can be designed to control various functions using light energy, paving the way for potential applications in biomedical imaging and cellular processes.
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 create mammalian cells that synthesize a noncanonical amino acid, which can be used to make therapeutic proteins. The discovery could lead to the development of new treatments for various diseases.
Researchers at Linköping University used computer simulations to show that stable aromatic molecules can become reactive after absorbing light. This could enable new ways to control photochemical reactions using the aromaticity of molecules.
Researchers have developed an AI-powered approach to calculate molecular spectra using Graph Neural Networks (GNNs), significantly reducing computation time and improving accuracy. The SchNet model achieved a 20% increase in accuracy while reducing computational time, enabling the analysis of complex molecules like quantum dots.
Researchers at Rice University have developed a theoretical framework to explain how cancers caused by multiple genetic mutations can be identified and potentially stopped. By analyzing energy landscapes of cellular transformation pathways, they found that the most dominant pathways are favored by chance.
Scientists at UMass Amherst developed a new theory to predict how double-gyroid networks form in polymer superstructures. The theory reveals the hidden geometry allowing polymers to assume this complex shape.
Scientists at Rochester and Erlangen develop logic gates that operate at femtosecond timescales, paving the way for ultrafast electronics and information processing. The breakthrough involves harnessing and independently controlling real and virtual charge carriers in gold-graphene-gold junctions with laser pulses.
Researchers at the University of Tokyo have developed a new model to aid interpretation of atomic resolution molecular images. The Z-correlated molecular model accurately fits imaging data and helps chemists analyze electron microscope images without theoretical calculations.
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.
Scientists confirm existence of sigma-hole, a phenomenon previously predicted but never directly observed. This breakthrough enables understanding of interactions between individual atoms or molecules, facilitating refinement of material and structural properties.
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.
Researchers have observed the forced release of energy from a Mo isomer using an electron capture process, which could lead to the development of ultra-efficient nuclear batteries. The study, conducted at the Argonne National Laboratory, found a surprisingly high probability of occurrence for this process.