Computational methods allow researchers to delve deeper into molecular processes, beyond what can easily be achieved with current experimental techniques.
A new study shows fundamental limitations to the computer-based simulation of chaotic systems with implications in climate change modeling, weather forecasts, and machine learning.
A combination of experiments and simulations show how woodpeckers are protected from concussion by the structure of their skull.
New predictions for efficiently making blue lighting from red lighting.
Systemic risks tend to be underestimated and do not attract the same amount of attention as catastrophic events.
Researchers from Singapore and China review the use of computational modeling for a better understanding of 2D materials.
By using a series of micro-obstacles in semicircular microchannels, the acceleration of Dean-like secondary flow and helical vortices can be applied to achieve fluid manipulation in a highly-efficient manner.
A molecular view of non-classical micellization is provided by researchers from Sweden, Russia and the Czech Republic.
Scientists from the USA and from the Kingdom of Saudi Arabia use DFT calculations for investigating the hydrolysis of boronate ester-linked COFs.
New information about molecular electronics is revealed after conducting DFT simulations.
A series of light-actinide-embedded coinage metal superatomic models are designed and revealed an interesting dual nature in superatomic bonding for protactinium, uranium, neptunium, and plutonium.
All articles of the recently published first issue of Advanced Theory and Simulations are freely available for a limited time