Computer simulations are most often used as a guide so chemists can more efficiently work out the exact details of a general reaction idea they have in mind—much like a compass helps guide an explorer ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the ...

Opportunities and challenges in data-driven chemical engineering thermodynamics, statistical mechanics and molecular simulation are discussed, and new possibilities offered by machine learning in ...

Formulations consisting of a mixture of chemical ingredients are crucial to a wide range of material science applications. These mixtures have multiple chemical ingredients with well-defined ...

Few people would be overjoyed at the prospect of working in a computational facility at night. But in 1982, Monica Olvera de la Cruz was doing it with a smile on her face. Back then, she was a PhD ...

Honeybees are essential pollinators for agriculture and natural ecosystems. Stressors like climate change, habitat loss and pesticide exposure threaten their ability to forage for pollen, a critical ...

Reaction design framework proposed by computations leads to the discovery of a wealth of reactions, opening new paths for drug development. Computer simulations are most often used as a guide, so ...