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