The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

We review recent progress in the field of multiscale hybrid computer simulations of materials,
and present an overview of a novel scheme that links arbitrary atomistic simulation …

Pressurized graphene bubbles have been observed in experiments, which can be used to
determine the mechanical and adhesive properties of graphene. A nonlinear plate theory is …

We used simulations with a classical force field to study the transformation under hydrostatic
pressure of isolated single-walled nanotubes (SWNT) from a circular to a collapsed cross …

We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-
coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer …

We study the structural and electronic properties of isolated single‐wall carbon nanotubes
(SWNTs) under hydrostatic pressure using a combination of theoretical techniques …

The pressure-induced structural transformation in cadmium selenide is studied with the
isothermal-isobaric molecular-dynamics method and electronic-structure calculations based …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, simultaneous eigenstates of the periodic Hamiltonian and of the direct lattice …

RNA molecules can adopt stable secondary and tertiary structures, which are essential in
mediating physical interactions with other partners such as RNA binding proteins (RBPs) …

Over the last two decades, it has been demonstrated that size effects have significant
consequences for the atomic arrangements and phase behavior of matter under extreme …