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The software aqion is shipped with a set of example solutions (input waters) and a tutorial how to attack typical water-related problems (online-manual with about 40 examples). More examples and exercises for testing and re-run can be found in classical textbooks of hydrochemistry. [6] [7] [8]
Protein folding problem: Is it possible to predict the secondary, tertiary and quaternary structure of a polypeptide sequence based solely on the sequence and environmental information? Inverse protein-folding problem: Is it possible to design a polypeptide sequence which will adopt a given structure under certain environmental conditions?
Symbolab is an answer engine [1] that provides step-by-step solutions to mathematical problems in a range of subjects. [2] It was originally developed by Israeli start-up company EqsQuest Ltd., under whom it was released for public use in 2011. In 2020, the company was acquired by American educational technology website Course Hero. [3] [4]
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 .
In quantum computing, the variational quantum eigensolver (VQE) is a quantum algorithm for quantum chemistry, quantum simulations and optimization problems.It is a hybrid algorithm that uses both classical computers and quantum computers to find the ground state of a given physical system.
Because of this, different methods need to be used to solve BVPs. For example, the shooting method (and its variants) or global methods like finite differences, [3] Galerkin methods, [4] or collocation methods are appropriate for that class of problems. The Picard–Lindelöf theorem states that there is a unique solution, provided f is ...
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.
In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem. [ 1 ] [ 2 ] A critical feature of the technique is a middle step that breaks the problem into "solvable" and "perturbative" parts. [ 3 ]