Figure 1. Various methodologies are utilized in the simulation of materials and materials, such as quantum mechanical calculations at the nanometer (nm) level, classical mechanical force fields at the ...

Tiny changes at the atomic scale can determine the future of clean energy. In a new study, Tohoku University researchers have revealed how the precise coordination environment surrounding a single ...

Quantum mechanical calculations of atomic systems comprise a suite of computational methods that rigorously apply the principles of quantum mechanics to determine a range of atomic properties. These ...

Atomic nuclei exhibit multiple energy scales simultaneously—ranging from hundreds down to fractions of a megaelectronvolt. A new study demonstrates that these drastically different scales can be ...

(Nanowerk News) When world-leading teams join forces, new findings are bound to be made. This is what happened when quantum physicists from the Physikalisch-Technische Bundesanstalt (PTB) and the Max ...

(Nanowerk News) The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However ...