New theory offers insights into the origin of the very low and negative thermal expansion observed in cordierite ...

However, precise and rapid air quality simulations and forecast are frequently limited by the model’s computational performance. The gas-phase chemistry module is the most time-consuming module in air ...

The study uncovers the invar effect, enabling the creation of a pyrochlore magnet with unprecedented thermal expansion ...

Are material improvements enough to stabilize prices? Integrating computational chemistry with econophysics offers new ways ...

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States ...

Enhanced sampling (ES) simulations of biomolecular recognition, such as binding small molecules to proteins and nucleic acid targets, protein–protein association, and protein-nucleic acid interactions ...

Most metals expand when their temperature rises. The Eiffel Tower, for example, is about 10 to 15 centimeters taller in ...

One that should be easiest to solve involves modeling the behavior of some simple catalysts. The electrons of these catalysts ...

Most metals expand when their temperature rises. This effect is extremely undesirable for many technical applications. Now, scientists have created a new material that hardly changes in length over an ...

TGR5 agonists are attractive candidates for T2D therapy because of their ability to improve glycemic control. This study used machine learning-based models (ML), molecular docking (MD), and molecular ...

Quantum simulations of chemistry and materials are challenging due to the complexity of correlated systems. A framework based on reconfigurable qubit architectures and digital–analogue ...