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  2. List of computational chemists - Wikipedia

    en.wikipedia.org/wiki/List_of_computational_chemists

    This is a list of persons known for work in computational chemistry. Reinhart Ahlrichs (1940–2016), developer of TURBOMOLE Norman Allinger (c. 1928–2020), developer of force fields for molecular dynamics

  3. 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.

  4. List of scientific occupations - Wikipedia

    en.wikipedia.org/wiki/List_of_scientific_occupations

    Computational scientist; Mathematician [3] – A person with an extensive knowledge of mathematics, a field informally defined as being concerned with numbers, data, collection, quantity, structure, space and calculus.

  5. Category:Computational chemists - Wikipedia

    en.wikipedia.org/.../Category:Computational_chemists

    Main page; Contents; Current events; Random article; About Wikipedia; Contact us

  6. Category:Computational chemistry - Wikipedia

    en.wikipedia.org/wiki/Category:Computational...

    Pages in category "Computational chemistry" The following 153 pages are in this category, out of 153 total. This list may not reflect recent changes. ...

  7. Quantum computational chemistry - Wikipedia

    en.wikipedia.org/.../Quantum_computational_chemistry

    Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.

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