Search Results for "gnu-efi"

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.

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"

WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including...

Our bioanalytical research exploits practical and efficient high-throughput technologies for the analyses of complex mixtures derived from living systems. This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid...

CS-Miner stands for Chemical Space Miner and is a software tool for navigating in chemical space of compound databases. It helps for deriving appropriate classification models and performing virtual screening. Download it via: http://csminer.com/csm/?p=7 A quick tutorial is available through: http://csminer.com/csm/?p=8

Mathlab toolbox to analyse hyphenated data for analytical separation techniques

This is a Matlab software package for single molecule FRET data analysis.

Our bioanalytical research exploits practical and efficient high-throughput technologies for the analyses of complex mixtures derived from living systems. This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid...

Framework for uncertainty propagation in predictive models targeted for collaborative science

SpecMark (spectral Markov) is a method for calculating the joint probability distribution over species in a regulatory network.

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.

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.

A matlab/octave based reaction transport model describing microbially mediated isotope fractionation processes in porous media.

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.

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.

Extended Bioaccumulation Framework (ExBAF) is a tool for assessing bioaccumulation in foodwebs. Supports several bioaccumulation models and provides tools for analysis and visualization.

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