Computational Chemistry

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Databases relating to keyword Computational Chemistry


An online, open-access database containing theoretical high-precision spectroscopic parameters and electron/photon interaction with ion parameters for the complex atoms and multicharged ions developed at Vilnius University, Lithuania.


Host Institution: Vilnius University (Vilniaus universitetas)


Update status: Continuously updated.

Atomic Spectroscopy Computational Chemistry Electron – Ion Collisions Electronic Structure Calculations

ADAS: Atomic Data and Analysis Structure

The Atomic Data and Analysis Structure (ADAS) is an interconnected set of computer codes and data collections for modelling the radiating properties of ions and atoms in plasmas. Its applications are in plasmas in the interstellar medium, and stellar atmospheres, industrial processes, and experimental thermonuclear fusion devices.


Host Institution: Department of Physics, University of Strathclyde

Contact: Martin O'MULLANE

Update status: Continuously updated.

ADAS Astrophysics Atomic Spectroscopy Collisional-Radiative Processes Collisions in Plasmas Computational Chemistry Electron – Ion Collisions Electron – Molecule Collisions Electronic Structure Calculations Heavy Particle Collisions Uncertainty Quantification


The "Grotrian" Electronic Structure of Atoms Information System is a collection of experimental and theoretical data on energy levels and transitions in atoms and ions with an interactive interface maintained by researchers at Novosibirsk State University in Russia.

Contact Email:


Host Institution: Novosibirsk State University

Contact: Vladislav Kazakov

Update status: Continuously updated.

Astrophysics Atomic Spectroscopy Computational Chemistry Electronic Structure Calculations