Fast & Accurate QM/MM and Molecular Dynamics Simulations
The popular molecular dynamics suite NAMD goes quantum! We are proud that the developers of NAMD have chosen ORCA as native quantum-chemistry package for this […]
Category: Materials & Engineering
Simulation paves the way for the discovery of conformation-driven quantum interference
Imagine an electronic component that can translate the tiniest mechanical input into an exponential change in conductance. This amazing capability could be provided by molecular […]
Simulation explains under-barrier spin relaxation of single-molecule magnet
Single-molecule magnets are molecules which exhibit bulk magnetic properties. This makes them hot candidates in the development of small data storage units and other electronic […]
Sequence-controlled self-assembly of molecular nanostructures of oligopeptides
Self-assembly of biomolecular nanostructures has inspired the invention and discovery of a rich variety of materials with exceptional properties such as semiconductivity, luminescence or high […]
Complex supramolecular tesselation from simple organic precursor
Left: An STM image of a supramolecular tessellation featuring the (3.4.6.4) semiregular Archimedean tiling. Right: The upper panel shows an STM imaging of on-surface reaction […]
Electrifiying ordinary fibers using extremely low temperature atomic layer deposition of Pt
Atomic layer deposition (ALD) has attracted interest because of its extraordinary ability to deposit ultrathin films of defined conformality even on complex three-dimensional structures. Textile […]
Elucidating cobalt(II) single-ion magnet
Single-molecule magnets are metal-organic compounds that exhibit magnetic hysteresis in a certain temperature range. As the name suggests, the magnetic properties of single-molecule magnets are […]