Attractive metal-metal bonding occurs in a variety of molecules made of metallic atoms such as Iridium (Ir). Current ...

Researchers swap nitrogen and boron into DNA to create analogues that are geometrically and electrostatically equivalent to ...

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 ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

Back in the old days - the really old days - the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried ...

Attractive metal-metal bonding occurs in a variety of molecules made of metallic atoms such as Iridium (Ir). These molecules ...

They first generated a virtual library of possible intermediate compounds that could be formed during the synthesis of ...

Then, they used a model known as Density Functional Theory (DFT) to analyze the behavior of these intermediates, flagging those that were likely to both succeed and quickly lead to neuroactive ...

Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however ...

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.