atom-by-atom, using high-throughput computational models. The success marks a new era for the large-scale design of new magnetic materials at unprecedented speed. Although magnets abound in everyday ...

allowing scientists to predict the force on each atom and the energy of the system, which in turn dictate the molecular motion and chemical reactions that determine larger-scale properties ...

A quantum computer has used a single atom to model the complex dynamics of organic molecules interacting with light ...

“These new compounds were discovered after testing fewer than 100 compounds, a tiny number compared to the usual scale of screening ... the boundaries of computational chemistry to advance ...

Advanced computational software is streamlining quantum chemistry research by automating ... you can understand things at the microscopic scale." Such detailed visualizations help students learn ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

Scientists at the Los Alamos National Laboratory say they built a simulation that models the behavior of every single atom in a single ... week in Journal of Computational Chemistry — the ...

Artificial intelligence (AI) agents and large-language models (LLMs), such as the model underpinning OpenAI's conversational platform ChatGPT, are now widely used by people worldwide, both in informal ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...