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2. Computational chemistry - Wikipedia

   en.wikipedia.org/wiki/Computational_chemistry

   Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.

3. List of quantum chemistry and solid-state physics software

   en.wikipedia.org/wiki/List_of_quantum_chemistry...

   Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.

4. Computational chemical methods in solid-state physics

   en.wikipedia.org/wiki/Computational_chemical...

   Computational chemical methods in solid-state physics follow the same approach as they do for molecules, but with two differences. First, the translational symmetry of the solid has to be utilised, and second, it is possible to use completely delocalised basis functions such as plane waves as an alternative to the molecular atom-centered basis functions.

5. List of computational chemists - Wikipedia

   en.wikipedia.org/wiki/List_of_computational_chemists

   Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods; Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions; Poul Jørgensen (1944–), developer of Dalton

6. Computational scientist - Wikipedia

   en.wikipedia.org/wiki/Computational_scientist

   A computational scientist is a person skilled in scientific computing.This person is usually a scientist, a statistician, an applied mathematician, or an engineer who applies high-performance computing and sometimes cloud computing in different ways to advance the state-of-the-art in their respective applied discipline; physics, chemistry, social sciences and so forth.

7. Computational physics - Wikipedia

   en.wikipedia.org/wiki/Computational_physics

   Computational physics is the study and implementation of numerical analysis to solve problems in physics. [1] Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science .