Search Results for "chemistry"
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Showing 23 open source projects for "chemistry"
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MongoDB Atlas runs apps anywhereMongoDB 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.
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LinkSquares: All-in-One Contract Management PlatformLinkSquares is the leading Contract Lifecycle Management (CLM) software designed to help legal, procurement, and business operations teams master the entire contract lifecycle, from creation to execution and renewal. The platform transforms how companies manage agreements by centralizing data, automating routine work, and providing actionable insights powered by AI. This single, connected source of truth helps teams eliminate manual processes, streamline workflows, boost visibility, and ensure compliance across thousands of contracts, ultimately reducing risk and administrative burden.
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Software developed for the analysis of Neutron Reflectivity data.
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ASALI
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy. -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern 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 -
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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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Easy-to-use online form builder for every business.Easy-to-use online form builder for every business. Create online forms and publish them. Get an email for each response. Collect data. Design professional looking forms with JotForm Online Form Builder. Customize with advanced styling options to match your branding. Speed up and simplify your daily work by automating complex tasks with JotForm’s industry leading features. Securely and easily sell products. Collect subscription fees and donations. Being away from your computer shouldn’t stop you from getting the information you need. No matter where you work, JotForm Mobile Forms lets you collect data offline with powerful forms you can manage from your phone or tablet. Get the full power of JotForm at your fingertips. JotForm PDF Editor automatically turns collected form responses into professional, secure PDF documents that you can share with colleagues and customers. Easily generate custom PDF files online!
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chethermo
Software for Introductory Chemical Engineering Thermodynamics
Introductory Chemical Engineering Thermodynamics helps readers master the fundamentals of applied thermodynamics as practice today. The text is distinctive in making the molecular perspectives accessible at the introductory level and connecting properties with practical applications. This site distributes the software for the textbook. If you are a 'user', then you want to download the archive from 'Download' icon or the 'Files' link. If you want the latest version of a particular file,... -
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Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
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easy-dhpsf
GUI for fitting 3D single-molecule images using the double-helix PSF
This package of MATLAB routines with accompanying GUI allows scientific users to measure the 3D location of single molecules when using the double-helix point spread function (DH-PSF) widefield microscope. Version 2 also includes code that facilitates combining localization data from two spectral channels using a locally-weighted quadratic 3D registration function Features - Double-Gaussian estimator is calibrated via an axial scan of bright immobile fluorescent emitters (e.g. beads) -... -
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This package includes a collection of MATLAB files which are designed to: 1. Given a calibration scan of the image of a point emitter with an engineered point spread function (PSF), 2. Perform a phase retrieval algorithm based on maximum likelihood estimation (MLE) of a phase aberration term which is added to the theoretical pupil function of the imaging system. 3. Use the phase-retrieved pupil function to perform single-emitter localization. Accompanying publication available here:...
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Ocean Optics Sample Pack
Sample code for Ocean Optics OmniDriver spectrometer device driver
Sample code demonstrating how to use OmniDriver to drive Ocean Optics full range of spectrometers from C, C++, C#, Java, LabVIEW, Delphi, MATLAB and more. -
Network Discovery Software | JDisc DiscoveryJDisc Discovery is a comprehensive network inventory and IT asset management solution designed to help organizations gain clear, up-to-date visibility into their IT environment. It automatically scans and maps devices across the network, including servers, workstations, virtual machines, and network hardware, to create a detailed inventory of all connected assets. This includes critical information such as hardware configurations, software installations, patch levels, and relationshipots between devices.
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WavePacket
Dynamics of quantum systems, controlled by external fields
...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses 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. ... -
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QUDeX-MS
Hydrogen/deuterium exchange estimation for isotopic fine structure MS
Hydrogen-deuterium exchange coupled to mass spectrometry permits analysis of structural dynamics, stability, and molecular interactions of proteins. Resolving isotopic fine structure during mass spectrometry has been recently demonstrated to allow direct detection and quantification of deuterium incorporation distinct from peaks corresponding to non-deuterium incorporated natural abundance heavy isotopomers. Here, we present a graphical tool that allows for a rapid and automated estimation... -
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository... -
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SpecMark (spectral Markov) is a method for calculating the joint probability distribution over species in a regulatory network.
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primeHandle is a set of data management tools in support of the PrIMe Initiative (http://primekinetics.org). primeHandle includes graphical user interfaces for searching through data collections, editing and submitting data to the PrIMe Data Depository.
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DRCS (Dimensionless Reaction Coordinate Software) calculates a dimensionless reaction coordinate for chemical reactions that can be used to classify transition states (and other geometries along a reaction path) as either early or late.
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A matlab/octave based reaction transport model describing microbially mediated isotope fractionation processes in porous media.
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HOT is a package of Matlab and Octave compatible functions that manage thermodynamic data for a wide range of species. Functions calculate almost all the most common thermodynamic quantities of mixtures. Python users may also want to look at PYroMat at https://chmarti1.github.io/PYroMat/index.html
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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.
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Extended Bioaccumulation Framework (ExBAF) is a tool for assessing bioaccumulation in foodwebs. Supports several bioaccumulation models and provides tools for analysis and visualization.
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MS Excel, OOo Calc, Matlab steam and water properties based on IAPWS IF-97 Standard. Provide accurate steam and water properties such as enthalpy from 0-100 bar and 0-2000°C. The perfect tool both for replacing paper tables and for advanced calculations
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