Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic force-fields. These methods provide an excellent ...

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...

Our era is defined by a constant flow of information. Data from smartphones, wearables and environmental sensors, connected to sharing and analysis platforms, accompany us daily, creating a digital ...

Every week quantum computing hits a new milestone: more qubits, fewer errors, better readout of results. But will these breakthroughs help solve the advanced computational problems facing energy, like ...

Imagine you’re on a quest to understand the very nature of computation. You’re deep in the wilderness, far from any paths, and inscrutable messages are carved into the trunks of trees all around you — ...

We are clearly on the verge of a revolution in medicine—one in which the sequence of As, Ts, Gs, and Cs is as much a part of a patient’s phenotypic profile as are the sounds of the heart or were the ...

They say a bird in the hand is worth two in the bush, but for computer scientists, two birds in a hole are better still. That’s because those cohabiting birds are the protagonists of a deceptively ...

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The ...