Computational methods allow researchers to delve deeper into molecular processes, beyond what can easily be achieved with current experimental techniques.
Advanced Theory and Simulations
How Accurately Can Digital Computers Model Chaos?
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.
Computational Materials Design for Future Technologies
Computational materials design is shown to be essential for the discovery of new and novel materials of the future.
Are Woodpeckers Bullheaded?
A combination of experiments and simulations show how woodpeckers are protected from concussion by the structure of their skull.
Turning Red LEDs Blue with Upconversion
New predictions for efficiently making blue lighting from red lighting.
Computational Sociology Helps Overcoming Systemic Risks
Systemic risks tend to be underestimated and do not attract the same amount of attention as catastrophic events.
A Flat World? Growth Mechanisms in 2D Materials
Researchers from Singapore and China review the use of computational modeling for a better understanding of 2D materials.
Novel Microfluidics Strategy for Efficient Fluid Manipulation
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.
Amphiphilic Behavior of Non-Amphiphilic Structures
A molecular view of non-classical micellization is provided by researchers from Sweden, Russia and the Czech Republic.
Understanding the Hydrolytic Stability of Covalent Organic Frameworks
Scientists from the USA and from the Kingdom of Saudi Arabia use DFT calculations for investigating the hydrolysis of boronate ester-linked COFs.
Molecular Electronics: A Simulation Study
New information about molecular electronics is revealed after conducting DFT simulations.
Revealing the Atomic Structure of Actinides
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.
Free Access: The Inaugural Issue of Advanced Theory and Simulations
All articles of the recently published first issue of Advanced Theory and Simulations are freely available for a limited time
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