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: Energies & Gradients
Thermodynamics of metabolic reactions from quantum chemistry
Thermodynamics is fundamental for understanding design principles of natural metabolic processes and for engineering new efficient metabolic pathways. Accurate standard Gibbs reaction energies for biochemical […]
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 […]
First protein calculated at CCSD(T) level
Researchers from the Max Planck Institute for Chemical Energy conversion developed a linear-scaling CCSD(T) method using the domain-based local pair approximation. This method, DLPNO-CCSD(T) for […]
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 […]
NIST finds DLPNO-CCSD(T) to be of experimental accuracy
Researchers at NIST, the National Institute of Standards and Technology of the United States, have carefully evaluated ORCAs DLPNO-CCSD(T) method. Formation enthalpies for 45 closed-shell […]