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Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
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 .
Aqion is a hydrochemistry software tool. It bridges the gap between scientific software (such like PhreeqC [1]) and the calculation/handling of "simple" water-related tasks in daily routine practice.
The 2024 Nobel Prize in chemistry has been awarded to a trio of scientists who used artificial intelligence to “crack the code” of almost all known proteins, the “chemical tools of life ...
Pages in category "Free chemistry software" The following 16 pages are in this category, out of 16 total. This list may not reflect recent changes. A.
General purpose, includes 2D and 3D magnetics solvers, both static and harmonic. 3D solver is based on the Whitney AV formulation of Maxwell's equations. VSimEM: Commercial Yes Yes Yes Yes Yes Automatic, variable mesh FDTD, PIC, finite volume: Simulating electromagnetics, and electrostatics in complex dielectric and metallic environments.
For that, a specific task in science was chosen: help organic chemists in identifying unknown organic molecules, by analyzing their mass spectra and using knowledge of chemistry. [1] It was done at Stanford University by Edward Feigenbaum , Bruce G. Buchanan , [ 2 ] Joshua Lederberg , and Carl Djerassi , along with a team of highly creative ...
DeepSeek, a Chinese AI-chatbot app which launched last week, has sparked chaos in the US markets and raised questions about the future of America's AI dominance. The BBC takes a look at how the ...
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