Search Results for "chemistry" - Page 5
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Showing 841 open source projects for "chemistry"
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PeerGFS PEER Software - File Sharing and CollaborationPeerGFS is a software-only solution developed to solve file management/file replication challenges in multi-site, multi-platform, and hybrid multi-cloud environments.
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A privacy-first API that predicts global consumer preferencesThrough our API, we provide contextualized personalization and insights based on a deep understanding of consumer behavior and more than 575 million people, places, and things.
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RINGS "Rigorous Investigation of Networks Generated using Simulations" is a scientific code developed in Fortran90/MPI to analyze the results of molecular dynamics simulations. Its main feature is the analysis of the connectivity using ring statistics.
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data... -
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This project aims at creating an open source chemistry plugin / cartridge for the relational database system Oracle. Free Oracle chemistry cartridge.
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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... -
The ultimate digital workspace.Hundreds of companies and millions of employees use Axero’s intranet software to communicate, collaborate, manage tasks and events, organize content, and develop their company culture.
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Jljp
Calculates the voltage across a liquid junction between two solutions
An analogous project written in C# can be found here: https://github.com/swharden/JLJP Liquid junction potential calculator. It's a tool for scientists and engineers who have to do with electrochemistry and electrokinetics. When two solutions containing ions are put into contact, possibly through a porous diaphragm, a voltage develops across them. The calculation of the voltage is not trivial. The program is written in Java. Includes classes that can be included in other programs,... -
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Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can... -
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vmdStore
vmdStore provides a user-friendly interface to free install VMD plugin
vmdStore provides a user-friendly interface to free install VMD plugins. vmdStore also helps you keeping the plugins always updated. Minimum Requirements Operating System: macOS, Linux, or Windows Visual Molecular Dynamics (VMD) 1.9.3 or later -
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PyNanoLab
data analysis and Visualization with matplotlib
PyNanoLab contains a variety of tools to complete the data analysis, statistics, curve fitting, and basic machine learning application. Visualization in pynanolab is based on matplotlib. The setup tools is desinged to control and set-up all the details of the figure with a GUI. -
Solve Your Real-world Business Challenges From A Single Timesheet With Powerful Built In IntegrationTimeControl is a multi-purpose timesheet system designed to serve both Finance and Project Management. TimeControl has been designed to serve many purposes simultaneously. TimeControl tracks time on a task-by-task, project-by-project basis. Yet, despite its project-based controls, it remains a financial timesheet with all the controls necessary to fulfill the stringent needs of payroll, human resources, billing and finance. TimeControl is available both for subscription in the cloud or for purchase for an on premise installation and includes both a browser interface and the free TimeControl Mobile App for iOS and Android devices.
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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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... -
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Insensitive
NMR spin dynamics simulation
Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24. -
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for... -
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MultiSpecUVVis
Multi-spectra handling and presentation
Read and handle (Baseline correction, Peakpeaking, Integration, Line fitting) multiple UV-Vis, IR, RAMAN spectra. The project can open .SPE PRINCETON type format and various txt formats however this will be updated in the future. You can make very nice figures 2D and 3D ready for publication. -
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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 on... -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for... -
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Blueprint XAS is a Matlab-based suite designed for the processing and analysis of near-edge x-ray absorption spectroscopy (XAS) data. The suite is designed primarily to assist users in exploring reasonable fit solutions while minimizing user bias.
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SpectralWorks
View, manipulate, analyze (LS fit, SVD, FT), and make figs of, spectra
Program for viewing, editing, manipulating, and analyzing absorbance spectra. Simple arithnetic includes making linear combinatins of up to 10 spectra. Advanced functions include fitting spectra as LC of standard basis spectra, singular value decomposition, Fourier transform, differentiation, integration, global fitting of 3D titration and kinetic data. Graphics features allow composing Figures and export to postscript files which can be converted to pdf, imported into photoshop for... -
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PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use...
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CEA Simplified
tkinter wrapper for NASA CEA focused in rocket chemistry explanations
CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly. -
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sdsorter
Easy manipulation of sdf molecular data files.
sdsorter provides convenient routines for manipulating the contents of sdf molecular data files based on the embedded sd tags. -
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ELECHEM & FARADAY (Electrochemical)
Simulation tool for electrochemical / electroplating parameters
...For more information, visit to project Home page: https://www.enote.page/2022/07/computer-simulation-electrochemical.html Designed by: Dr. M Kanagasabapathy, Asst. Professor Department of Chemistry Rajapalayam Rajus’ College Affiliated to Madurai Kamaraj University Rajapalayam, (TN) INDIA 626117 https://rrc.ac.in/images/faculty_info/2%20MKS.pdf -
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ECTk
ECTk - The electrochemical tool kit
ECTk, the electrochemical tool kit, is a command line based application built on Tcl. It allows to define electrochemical experiments either interactively or via a script file sourced by ECTk. Virtually any potensiostat can be driven, the only condition being that the instrument has analogue inputs and outputs. ECTk is developed and maintained by the Electrocatalytic Green Engineering Group at Concordia University. ECTk communicates via any analogue IO board supported by the comedi... -
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XRD CUBIC
Simulate crystal cell length (a), Miller indices {h, k, l}, d-spacing
...Enter minimum and maximum unit cell length (in Angstroms) All the possible cubic crystal parameters, as well as diffraction angle with reference to d-spacing between the given Miller indices (h k l planes), will be simulated. Designed by: Dr. M Kanagasabapathy, Asst. Professor, Department of Chemistry Rajus’ College, Madurai Kamaraj University, Rajapalayam, (TN) INDIA 626117 Home Page: https://www.enote.page/2021/12/XRD-Cubic.html -
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SMASH
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores with high parallel efficiency.
