Working in tandem, a quantum computer and a supercomputer modelled the behaviour of several molecules, paving the way for ...

Plants produce a wide diversity of compounds. Broadly, these are separated into primary metabolites, which are necessary for ...

A multinational team has cracked a long-standing barrier to reliable quantum computing by inventing an algorithm that lets ordinary computers faithfully mimic a fault-tolerant quantum circuit built on ...

Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have ...

Objective Cluster science is a very important research field in computational chemistry, and the prediction of the lowest energy structure of B40 and B45 has always been a difficult problem. However, ...

This article explores the current applications of artificial intelligence (AI) in chromatography. It anticipates AI’s ...

IBM (NYSE: IBM) and RIKEN, a national research laboratory in Japan, today unveiled the first IBM Quantum System Two ever to ...

A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen ...

The minima hopping algorithm (MHOP) to find global minima on potential energy surfaces is used for protein structure prediction. The energy surface of the protein is represented with an all-atom OPLS ...

Machine learning helps improve accuracy and efficiency of small-molecule calculations Microsoft researchers used deep learning to create new DFT model by Sam Lemonick, special to C&EN ...

OTI Lumionics’ paper presents a method that allows for the rapid optimization of complex and deep quantum circuits for materials simulations. This enables hybrid quantum algorithms to efficiently ...

How the tetraphenylporphyrin (TPP) and its zinc(II) complexes (ZnTPP) photophysical properties (absorption energies, singlet–triplet energy gap and spin-orbit coupling contributions) can change due to ...