In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods for finding the most stable structure of molecules. The ...

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Chemistry and physics are combining forces at Columbia, and it's leaving everyone frustrated—in a good way. New work, published in Nature Physics, describes a new two-dimensional material capable of ...

An adaptive quantum chemistry workflow builds accurate molecular structures from reliable fragments, offering a practical way ...

Physicists found electrons synchronizing in star-shaped Kagome crystals, showing geometry can tune quantum behavior and shape material function. (Nanowerk News) Physicists at the Max Planck Institute ...

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 ...

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from pharmaceuticals to plastics, rely on catalytic processes at some stage of production.

Physicists at the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) in Hamburg have discovered a striking new form of quantum behavior. In star-shaped Kagome crystals—named after a ...

Conventional quantum algorithms are not feasible for solving combinatorial optimization problems (COPs) with constraints in the operation time of quantum computers. To address this issue, researchers ...