Properties

In this subdiscipline: 24 papers
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Popular papers

  1. Graphene is a rapidly rising star on the horizon of materials science and\ncondensed matter physics. This strictly two-dimensional material exhibits\nexceptionally high crystal and electronic quality and, despite its short\nhistory, has already…
  2. We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear…
  3. QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).…
  4. Predicting the binding mode of flexible polypeptides to proteins is an important task that falls outside the domain of applicability of most small molecule and protein−protein docking tools. Here, we test the small molecule flexible ligand docking…