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| Alphabetical | By Popularity | |  Computational and Theoretical Chemistry Group - Manchester University
 - Carrying out research to solve problems in all the major areas of chemistry, including those that impact on biochemistry, catalysis, and material science.- Institute of Physical and Theoretical Chemistry - University of Tübingen
- Outlines the research groups areas of focus.
- Institute of Theoretical Chemistry - University of Nijmegen
- Research interests include intermolecular forces, molecular clusters and collisions, reactive scattering and photodissociation, and magnetic properties of larger molecules.
- McCammon Research Group - University of California, San Diego
- Theoretical chemistry and biochemistry.
- Northwestern University
- Collection of researchers who use theory to solve problems and elucidate new phenomena.
- Theoretical Chemistry & Molecular Physics Group (T-12) - Los Alamos National Laboratory
- Projects in the group seek to describe how basic forces operating at the atomic and molecular level manifest themselves in the properties of matter at more macroscopic levels.
- Theoretical Chemistry Group - University of Birmingham
- Features MOLPRO, the quantum chemistry programme.
- Theoretical Chemistry Group - University of Pune
- Interests include information theory, electron momentum densities, quantitative structure activity relationships, and more.
- Theoretical Chemistry Group - Rijksuniversiteit Groningen
- Summarizes their time dependent density functional theory, combined molecular dynamics and density functional methods, and localised electronic states in extended systems projects.
- Theoretical Chemistry Group - Limburgs Universitair Centrum
- Theoretical Chemistry Group - University of Bielefeld
- Theoretical Chemistry Group - University of Karlsruhe
- Focuses on the development and the application of computational methods to treat properties of molecules or clusters.
- Theoretical Chemistry Group - University of Marne La Vallee
- Examining potential energy functions, spin-orbit and spin-spin coupling, predissociation, femtosecond pulses, and related topics.
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