When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

Quantum computers promise to speed calculations dramatically in some key areas such as computational chemistry and high-speed networking. But they're so different from today's computers that ...

The willingness of the 4f orbitals of lanthanide metals to participate in chemical reactions is as rare as their presence in ...

Such molecules would be suited to acting as quantum bits, or qubits, the basic unit of information in quantum systems. But ...

These eight simple rules can help make your computational work more sustainable. Computational tools have been around for decades, but the past few years have seen a tectonic shift toward embracing ...

Researchers have achieved a major leap in quantum computing by simulating Google’s 53-qubit Sycamore circuit using over 1,400 ...

Researchers have developed a new artificial intelligence (AI) technique that brings machine vision closer to how the human brain processes images. Called Lp-Convolution, this method improves the ...

They also bring in C&EN reporter Mitch Jacoby to discuss scientific advances enabled by quantum chemistry. The following is a transcript of episode 3 of Inflection Point. Interviews have been ...

Theoretical chemistry seeks to provide theories and ... This Perspective highlights the vital role of physics-based modeling in computational enzyme engineering, exploring key advances, challenges ...

From expanding an infectious disease assay portfolio to pioneering an imaging system to enhance space biology, here are the products, partnerships and publications that have been announced over the ...