Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program paragauss and applications to model copper thiolate clusters

Keyphrases

• C-C Bond 50%
• Cluster Geometry 50%
• Density Functional 100%
• Force Field 50%
• Functional Program 100%
• Hybrid Calculation 50%
• Large Ligands 50%
• Ligand Orientation 50%
• Link Atom 50%
• Metal Particles 50%
• Metal-ligand Interactions 50%
• Metal-metal Interactions 50%
• Molecular Mechanics 100%
• Molecular Mechanics Method 50%
• Molecular Orbital 50%
• Orbital Mechanics 50%
• Organic Molecules 50%
• Quantum Mechanics 100%
• Quantum Mechanics Calculations 50%
• Quantum Mechanics/molecular Mechanics 100%
• Thiolate 100%

Chemistry

• Molecular Mechanic 100%
• Molecular Orbital 20%
• Organic Molecule 20%
• Quantum Theory 100%

Material Science

• Density 100%
• Molecular Mechanic 100%