Showing 23 open source projects for "chemistry equation"

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    Quiz/Survey/Test - QST

    Quiz/Survey/Test - QST

    A Free, complete, enterprise grade, open source exam management system

    QST, the worlds unparalleled open source online/lan assessment software. From a quick quiz on your phone to very large scale, high stakes, proctored desktop testing, we make it easy/secure/economical. Our intuitive design contains features (Immediate detailed results, Create/Export/Import/Convert Questions, WYSIWYG/Math-Chemistry/Basic Editors, Question/Item Bank, Multiple Question Types, Multiple Delivery Styles, Multiple Delivery/Results Options, Adaptive/Branching Questions, Randomly Chosen...
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    Downloads: 77 This Week
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  • 2
    WavePacket (Matlab/Octave)

    WavePacket (Matlab/Octave)

    Dynamics of quantum systems, controlled by external fields

    ... experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. Allowing for visualization of dynamics 'on the fly', WavePacket is easy to use . First established in 2004, the present Matlab version is in a stable, mature state. Further development mainly by Burkhard Schmidt at WIAS and FU Berlin. See also our articles at https://doi.org/10.1016/j.cpc.2016.12.007 https://doi.org/10.1016/j.cpc.2018.02.022 https://doi.org/10.1002/JCC.26045
    Downloads: 6 This Week
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  • 3
    ChemicalA

    ChemicalA

    A small tool for chemists and chemistry amateurs

    A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc). It is coded with Qt Creator For Win 64 bit and Linux 64 bit, using Qt lib. I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX! -Tested with Kubuntu 18.04, 20.10, 22.04 -Tested with...
    Downloads: 0 This Week
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  • 4

    DIANNA

    software for DFA method

    DIANNA (Diffraction Analysis of Nanopowders) is a free software developed to simulate atomic models of structures from an ensemble of nanoparticles and to calculate their whole X-ray powder diffraction patterns and the radial distribution function. The main objects of investigation are the particles whose coherent scattering domains do not exceed several nm. DIANNA is based on the ab initio method using the Debye scattering equation. This method makes it possible to obtain information...
    Downloads: 0 This Week
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  • 5
    WavePacket (C++/Python)

    WavePacket (C++/Python)

    Time-dependent simulation of open and closed quantum systems

    ... or chemistry. WavePacket is suitable for teaching quantum mechanics as well as for research projects in physics and chemistry. The present C++ version is an object-oriented rewrite of the existing Matlab version aiming to be more flexible. In particular, the goals are easy handling of open and closed systems and support for unusual setups.
    Downloads: 0 This Week
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  • 6
    WaveTrain (Python)

    WaveTrain (Python)

    Quantum dynamics of chain-like systems using tensor train formats

    WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only (with or without periodic boundary conditions). This Python package is centered around tensor train (TT, or matrix product) representations of quantum-mechanical Hamiltonian operators and (stationary or time-evolving) state vectors. WaveTrain builds on the Python tensor train toolbox scikit_tt, which provides efficient construction methods, storage...
    Downloads: 0 This Week
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  • 7

    Book-Reviews-In-Mathematica

    Partial Differential Equations, Complex Analysis, Mathematica, Farlow

    Cliff* Notes, Mathematica Evaluatable "Partial Differential Equations for Scientists and Engineers", Farlow "Physics for Scientists and Engineers", Serway "A First Course in Complex Analysis", Beck "PDE", Asmar "PDE, An Introduction", Colton "Elementary Differential Equations", 7th, Rainville "Ordinary Differential Equations", Tenenbaum "Linear Algebra And It's Applications", Lay "Swokowski Calculus", 5th, Swokowski "Chemistry Concepts & Problems, A Self-Teaching Guide", Houk...
    Downloads: 0 This Week
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  • 8
    Chemical Equation Balancer

    Chemical Equation Balancer

    Balances Chemical Equation

    Balances any complex chemical equation easily. Version: v 1.0 and v 2.0 both are available.
    Downloads: 1 This Week
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  • 9
    KoBra
    This is a standalone program for a) the calculation of diffusion coefficients of sorbates inside nanoporous materials at different loadings by using transition rate constants and for b) solving the master equation for a system consisted of a large number of unit cells per each direction. It is based on the following published paper "Kolokathis, P. D., Braun, O. M.. J. Comput. Chem. 2019, 40, 2053– 2066. DOI: 10.1002/jcc.25857"
    Downloads: 0 This Week
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  • 10
    WavePacket

    WavePacket

    Dynamics of quantum systems, controlled by external fields

    ... in photo-induced physics or chemistry, including quantum optimal control. With its visualization of quantum dynamics generated 'on the fly', WavePacket is suitable for teaching quantum mechanics as well as for research projects, see also the numerous demonstration examples . While the Matlab/Octave version is already in a mature state, the C++/Python version is still under construction. Using tensor train techniques, the additional WaveTrain package aims at beating the curse of dimensionality.
    Downloads: 0 This Week
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  • 11

    Mathpad

    A Python based command line math utility.

    Mathpad is a command line utility. It will later have a GUI, but not at this time.
    Downloads: 0 This Week
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  • 12
    Reack

    Reack

    Chemical reactions: balancing and stoichiometric calculations

    This app allows build by introducing chemical compunds or import from a database equations of chemical reactions and balance them. Also it makes stoichiometric calculations with the balanced equation Do stoichiometric calculations on the balanced equation. Results can be saved in a text file. Also, there is an editable database of chemical elements. It is an integrated environment for aspects that usually are treated separately: Balancing of chemical reactions and stoichiometric...
    Downloads: 0 This Week
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  • 13
    This is a .exe program (originally python) to balance chemical equations. Just enter the reactants and the products, and this tool will automatically add the coefficients.
    Downloads: 1 This Week
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  • 14
    EoS Solver v1.0

    EoS Solver v1.0

    Solves for molar volumes of 4 types of EoS

    Solve four different cubic equations of state to obtain three roots of molar volume at a given temperature and pressure. These four cubic EoS are :- 1 Van der Waals equation of state 2 Redlich–Kwong equation of state 3 Soave modification of Redlich–Kwong 4 Peng–Robinson equation of state
    Downloads: 0 This Week
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  • 15

    SunlightDPD

    Open source codes related to dissipative particle dynamics

    SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.
    Downloads: 1 This Week
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  • 16
    MPQC

    MPQC

    Massively Parallel Quantum Chemistry program

    The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
    Downloads: 5 This Week
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  • 17
    sCalc
    A GUI program written in Perl and utilizing Tk that is meant to solve equations commonly found in math and science. Current equation set is based upon High School Geometry, Algebra II, Trigonometry, and Chemistry with more to come.
    Downloads: 0 This Week
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  • 18
    A solver for Lancester-Darmy equation. Not working yet.
    Downloads: 0 This Week
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  • 19
    FGH is program that solves vibrational Schroedinger equation using the Fourier grid hamiltonian method. The program requires potential energy surface and G-matrix defined at the uniform grid of points.
    Downloads: 0 This Week
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  • 20
    An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).
    Downloads: 0 This Week
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  • 21
    Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.
    Downloads: 1 This Week
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  • 22

    Raku-Chemistry-Stoichiometry

    Raku package for Stoichiometry procedures and related data. T

    Raku package for Stoichiometry procedures and related data. The primary functionalities are: - Calculation of molecular masses for chemical compound formulas - Chemical equations balancing
    Downloads: 0 This Week
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  • 23
    A library of optimized parameters and example source code for the use of generalized Langevin equation in molecular dynamics.
    Downloads: 0 This Week
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