An international research team led by the University of Vienna has succeeded in developing a new method to directly measure partial charges in molecules. The results, now published in Nature, provide ...

Scientists developed a method to directly measure partial charges in molecules, revealing insights for drug design and advanced materials. (Nanowerk News) Electrostatic forces – the attractive or ...

Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of material and chemical systems. However, standard machine ...

Models for hydrated and neat hydrocarbons are developed with the adaptive force matching method using either B3LYP-D3(BJ) or MP2 as reference. Hydrocarbons, being non-polar, present an opportunity to ...