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Time-dependent simulation of open and closed quantum systems
Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project.
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical...
C++ code for object-oriented formulation of scientific experiments
Scientific experiments are formulated as objects in C++ code. The project provides header files and libraries. Particular emphasis is put on electrochemical experiments.
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.
Computes Accurate Fourier Transform via Explicit Integration not FFT
Fourier transform methods are used to analyze functions and data sets to provide frequencies, amplitudes, and phases of underlying oscillatory components. Fast Fourier transform (FFT) methods offer speed advantages over evaluation of explicit integrals (EI) that define Fourier transforms. It has been shown recently that EI methods can be more accurate than FFT methods (Courtney and Courtney, A More Accurate Fourier Transform) for scientific data analysis and that EI methods can be...
Deploy in 115+ regions with the modern database for every enterprise.
MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.
Nature is an open source library for computing thermochemical and kinetic properties of complex gas mixtures. The library supports the CHEMKIN data format and a native script for defining complex gas mixtures. Nature is written in C# and does not depend on any third party tool or library. Nature interoperates natively with any .NET language including the FTN95: Fortran 95 compiler.
The primary goal of the project is to deliver the open source that provides the foundation for potentially...
ChemProV is a tool used by chemical engineering students to solve material balance problems. The project is maintained by Washington State University. For more information on how to install ChemProV, please visit the project's website.
Goal: to make a lean, mean C++ engine capable of handling complex mathematical computations and to create a separate MFC (native C++) UI. NB: Project has been moved to Google Code: http://code.google.com/p/ultimath/
This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.
LSG is a Windows application framework designed for visual data integration and based on Microsoft .NET 2.0 and CAB. An admin utility manages LSG apps, modules, events, and services, and a client integrates the modules and provides functionality hooks.
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The aim of the project is to provide open source collection of algorithms in the field of spectroscopy: data handling and processing, modeling and artificial intelligence tools.