Online Databases
Organic Molecule Database
Search mask for the database
Basic information and molecular structure
Molecular orbital in real space (left) and momentum space (right)
This database comes with a web-based interface and contains an ever growing number of organic π-conjugated molecules with detailed information about their molecular orbitals. it has been generated with the help of the python package "Atomic Simulation Environment" (ASE) and by using the density functional theory code NWChem as a calculator. The molecular orbitals contained in the database can also be directly accessed via the python program "kMap.py" for simulations in the framework of photoemission orbital tomography. If you have suggestions for adding specific molecules or want to contribute yourself in extending the database, feel free to contact me via email.
Organic Metal Interfaces
Search mask for the Organic-Metal-Interfaces database
Structural information
Plane-averaged charge density difference plot
Constant-current STM simulation
Simulated ARPES band map
This database comes with a web-based interface and contains an ever growing number of organic/meatl interface systems with detailed information about their electronic structure. It has been generated with the help of the python package "Atomic Simulation Environment" (ASE) and by using the density functional theory code VASP as a calculator. If you have suggestions for adding specific organic/metal interface system or want to contribute yourself in extending the database, feel free to contact me via email.