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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematic... ote tip>The Microsoft Azure Notebooks environment can be used to execute sample codes, using a profess... ass spectrometry,...) * Chemistry * quantum calculations, optimization, molecular mechanics ... ards Data Science, Medium, 17/09/2021 * Monte-Carlo simulations : [[Monte Carlo Simulation — a pra
- numerical_integration
- ====== Numerical integration ====== <note tip> Calculation of definite integrals implies to replace th... Applications ===== * Perform better integration calculus compare to [[https://pubs.acs.org/doi/10.10... hemed.8b00193|Employing Spreadsheets for Applying Calculus in Upper-Level Chemistry Courses]] Paul D.
- system_of_linear_equations
- linusable/libraries/samples-public/html/notebooks/calculation_methods_applied_to_chemistry/Gauss-Jorda... ar 1D space with equidistant steps. ODE equations can be writen such a given evolution equation for no... ===== * Except ill-conditionned, linear systems can be solved "exactly" using linear algebra algorit
- eigenvalues_and_eigenvectors
- nction-eigenvalue expansion: Analysis of a simple case]] Wendell Forst, J. Chem. Educ., 1989, 66 (2),
- partial_differential_equation
- nite_difference_method|finite difference method]] can be more easliy applied to a lot of classical PDE