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Classical molecular dynamics (MD) is a broad field, with many domains of expertise. Those specialist domains include topics like transition path sampling (which harvests many examples of a process in order to study it at[...]

1/ Introduction and motivation How much energy can a device store? How fast can it be charged? These two questions are at the heart of the research on electrochemical energy storage (EES). Two main families[...]

The proposed workshop will gather a broad community of researchers in the field of quantum dynamics, who are actively investigating the interplay of electronic and nuclear correlation in problems spanning multiple length and time scales,[...]

Quantum molecular dynamics simulations are pivotal to understanding and predicting the microscopic details of molecules, and strongly rely on a combined theoretical and computational effort. When considering molecular systems, the complexity of the underlying equations[...]

The overarching theme of this proposed E-CAM Transverse Extended Software Development Workshop is the design and control of molecular machines including sensors, enzymes, therapeutics, and transporters built as fusion proteins or nanocarrier-protein complexes, and in[...]

In Discrete Element Methods the equation of motion of large number of particles is numerically integrated to obtain the trajectory of each particle [1]. The collective movement of the particles very often provides the system[...]

The general topic of the event is computational methods to study multiphase flows [1,2]. Such methods are applied in very different disciplines, such as statistical physics, materials science, applied mathematics, and engineering, with applications ranging[...]

The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing,[...]