Articles tagged with Theoretical Chemistry
The Center for Adapting Flaws into Features will explore chemical defects to optimize material properties, with a focus on creating better catalysts and electronics. The team aims to develop new approaches towards transformative technologies by leveraging advanced microscopy, spectroscopy, and data science.
A team of chemists from Scripps Research developed a theoretical approach that can ease the process of making highly complex, compact molecules. They used information theory and computer modeling to analyze the synthesis of bilobalide, a molecule with strong promise as a potential neurological or psychiatric drug.
USTC successfully completed a large-scale solid system simulation with tens of thousands of atoms using the Sunway TaihuLight supercomputer. The achievement demonstrates the power of domestic high-performance parallel computing software and hardware.
Pedot is an organic polymer that has been the subject of much experimental research, but few theoretical studies have been conducted. Researchers at Linköping University have developed a new theory of electronic structure and optical properties of PEDOT, overturning previous research. This new understanding has significant implications...
Researchers have successfully filmed inter-molecular chemical reactions in real-time at the atomic level, revolutionizing material development and discovery. The study utilizes the electron beam of a TEM as both an imaging tool and energy source to drive specific chemical reactions.
A recent study published in Nature Neuroscience has made significant progress in understanding the role of proteins in synaptic transmission. The researchers identified two variations of a protein called Unc13 that work separately to regulate synaptic function, paving the way for new diagnostic and therapeutic approaches.
Researchers at Harvard John A. Paulson School of Engineering and Applied Sciences developed a large-scale screening process to identify new OLED materials. The team discovered a large set of high-performing blue OLED materials using machine learning and cheminformatics, which could improve the efficiency and stability of OLED displays.
Researchers from Ruhr-Universität Bochum and Technische Universität Dortmund used infrared spectroscopy and computer simulations to analyze the behavior of TMAO at high pressure. They found that some bands shifted to higher frequencies, while individual peaks changed their form, indicating a change in molecular structure.
Researchers at the University of Bonn have developed a new model that simulates the behavior of neurons in the brain during extreme events, such as epileptic seizures. The model reveals how small-world networks can exhibit spontaneous changes, shedding light on the conditions under which these events develop.
Researchers used molecular dynamics simulations to study supercritical water, revealing differences in hydrogen bond networks between three states: liquid water at room temperature, high-density and low-density supercritical states. The study aims to interpret experimental results using terahertz spectroscopy.
Jérôme Waser has been awarded the Springer Heterocyclic Chemistry Award 2016 for his exceptional contributions to heterocyclic chemistry. His research focuses on developing new reactions and synthesis methods, particularly those employing hypervalent iodine derivatives.
Researchers at ITbM have discovered new molecules that can change the circadian rhythm in mammals by targeting the clock protein CRY. The study found critical sites on the molecules for bioactivity, which were used to investigate the regulation of the clock protein in the body's timekeeping mechanism.
Cathleen Crudden, a Canadian scholar at Queen's University, has been awarded the 2015 Killam Research Fellowship. She will support her ongoing project on organically modified metal surfaces for biosensing and beyond. Her research focuses on using boron chemistry to catalyze organic synthesis and materials chemistry.
Theorists Volker Koch and Dirk Andrae have devised formulas to calculate the polarizability of atomic ions as a function of their total charge number. This breakthrough enables accurate calculations for series of multi-electron ions, with implications for applications such as semiconductor manufacturing and planetary atmosphere modeling.
Researchers from RUB discover that adding hydrogen molecules to CH5+ gives it a rudimentary structure, freezing its dynamically flexible form. This breakthrough could enable experimental measurements of the molecule's vibrational spectra.
University of Oregon scientists have developed a new method to simulate multiscale systems, accurately reproducing structure and thermodynamic quantities. This breakthrough enables more reliable and efficient simulations, potentially revolutionizing fields like biology and material engineering.
Researchers at the University of Bonn have visualized the transport of messenger RNA from the cell nucleus to the cytoplasm using a highly sensitive light microscope. The study reveals that the process involves brief collisions with the nuclear membrane and quality control checks, resulting in only about every fourth successful export.
Henry F. Schaefer III, Graham Perdue professor of chemistry at UGA, has been awarded a Humboldt Research Award for his significant impact on theoretical chemistry and collaboration with European researchers. The award, valued at $80,000, enables him to undertake prolonged periods of research in Germany.
Researchers at the University of Oregon have developed a new method to account for missing thermodynamic and molecular parameters in molecular dynamic simulations. This approach allows for more accurate predictions of material behavior under various conditions, reducing the need for trial-and-error experimentation. By refocusing inform...
Georgia Tech professors Paul Houston and C. David Sherrill were named ACS Fellows in 2011 for their work in chemistry, contributing to global challenges like providing clean water and new energy sources.
B. Montgomery Pettitt, a UH chemistry professor, has been recognized as an American Association for the Advancement of Science (AAAS) Fellow for his distinguished work in computational and theoretical chemistry. He is one of only three researchers at UH to receive this honor.
A chemist at the University of Chicago has developed a new method to predict many-electron chemistry using only two electrons, allowing for faster and more accurate chemical reaction predictions. This breakthrough could lead to significant advances in fields such as atmospheric ozone depletion, greenhouse gas reduction, and drug design.
A team of researchers has developed a computational model that challenges entrenched ideas about enzyme catalysis, proposing a method for designing custom-designed enzymes. The 'lock and key' model is replaced by an electrical attraction theory, suggesting a perfect physical fit between catalyst and substrate is not necessary.
Researchers have successfully synthesized the elusive carbene hydroxymethylene (HCOH) molecule, shedding light on its behavior and potential uses in organic chemistry. The discovery, reported in Nature, involved trapping HCOH at extremely low temperatures and observing its decay to formaldehyde through quantum tunneling.
Researchers at the University of Illinois Chicago created a theoretical blueprint for assembling a nanoscale propeller with molecule-sized blades. The propeller's efficiency in pumping liquids is highly sensitive to its chemical and biological composition, finding that hydrophobic blades pump more water while hydrophilic blades become ...
Researchers found that the formation of glass always occurs differently when a liquid is cooled quickly into its solid form, contrary to previous theories. This discovery may help create better plastics and polymers with unique properties.
Theoretical chemist Schaefer wins the ACS Award for his groundbreaking work on simulating genetic material responses to electron bombardment. His research uses computer programs to derive new formulations and concepts, shedding light on complex chemical behavior and emerging properties of materials.
Two researchers at Cornell University have made important theoretical discoveries that establish the principles of crystal bonding for a group of thousands of compounds. The 'Papoian-Hoffmann bonding formula' is based on magic numbers, designating stability in linear, square and cube lattices.
A Duke University theoretical chemist has developed a divide and conquer method to model electronic structures of large molecules with reduced calculations. The technique enables researchers to precisely describe electron interactions, providing a more refined picture of molecule behavior.