Inside what looks like a simple block of frozen water, quantum mechanics is quietly rewriting the rules of chemistry. New calculations are revealing how protons tunnel, bonds flicker and molecules ...
The world's most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...
Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...
The study of silicon chemistry has long intrigued researchers due to silicon’s pivotal role in materials science, electronics, and catalysis. Its capacity to form a variety of coordination ...
A quantum algorithm capable of performing quantum circuits parallelism and full configuration interactions calculations in any open shell molecules without ...
The 2024 Gordon Bell Prize goes to researchers led by the University of Melbourne for using the Frontier supercomputer to conduct a quantum molecular dynamics simulation 1,000 times greater in size ...
Understanding the chemical properties of a molecule is an inherently quantum problem, making quantum computers a good tool ...
Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...
The OCU group said, "This is the first example of practical quantum algorithms, which make quantum chemical calculations realizable on quantum computers equipped with a sizable number of qubits. These ...
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