The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...

One of the most frequently asked questions about quantum computers is a simple one: When will they be useful? If you talk to people in the field, you’ll generally get a response in the form of another ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Researchers led by Rice University's Guido Pagano used a specialized quantum device to simulate a vibrating molecule and ...

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, ...

Water behaves in remarkable ways when heated and pressurized beyond its critical point. Under these extreme conditions, known as supercritical water, it no longer acts like an ordinary liquid. Instead ...