Search Results for "chemistry"

electronic structure calculations with tight-binding density functional theory

Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to...

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 "Openstax Chemistry" "College Algebra and Trigonometry", 2nd, Kaufman * 2nd order cannonicalization SOLVER, cannonical form automatically * nth order PDE to System of n first order PDE matrices generator with ODE Decouple Solving (pde not yet) * radial probability plot for Hydrogen, pde shrodinger's * Planck blackbody, Rutherford essay * fermi free electron essay * Table of Nucleon positions for all Isotope w/Manipulate * p-p separation nucleus plot using the above

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.

geostd is an open-source set of restraints for molecules involved in macromolecular structure refinement. The restraints reduce the number of variables making the solution of protein structures a more tractable process.

The ECOMAC is win32 application used for acquisition and control of chromatographic process, communication with chromatographic devices and storing data for next evaluation. It is written in C. The registration code is needed for full features.

X-ray diffraction data processing and visualization pipeline for Laue photo-crystallography

PTable is a lightweight and easy to use application hat aims to bring you more information about the chemical elements which are represented in the periodic table. Besides the colored grouping, PTable is able to display details about any element you click onto. Thus, you can view the atomic number, symbol, common name, atomic weight, density, state and much more.

The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.

A high-performance simulation package for sampling the chemical and reaction-diffusion master equations. Primarily intended for running stochastic simulations of microbial cells.

VetoSys is a management system that includes whole veterinary clinic management : animals, owners, account controls... You can use this tool to achieve its sales to the fund, its orders for products or veterinary services. A module for inventory are available.

Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.

Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.

Grid-Enabled Molecular Simulation Repository (GEMS)

The Nucleic Acid Modeling Tool(NAMOT) is a program to allow users to manipulate molecular models of nucleic acids based on a set of reduced co-ordinates developed at Los Alamos National Laboratory and the Max Planck Institute for Biophysical Chemistry.