Polymer Chemistry
Design matrix for permissions-based data management applications; forms, reports, ad-hoc queries, with group-level permissions for all elements; allows easy management of diverse access levels for users on the same system. Extends smarty; requires mysql.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 168.39 KB | Download (50): Polymer Download |
PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 10.19 MB | Download (43): PyMOlyze Download |
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 3.37 MB | Download (47): The CCP1GUI Download |
Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.
Platforms: Mac, BSD, Linux
License: Freeware | Size: 551.24 KB | Download (48): Viewmol Download |
MacMolPlt is a Chemistry visualization tool that can be used to build molecules with an integrated graphical model builder, create input files for the GAMESS computational chemistry program, and then visualize the results of computational chemistry runs. Features include a high-quality 3D...
Platforms: Mac
License: Freeware | Size: 7 MB | Download (50): MacMolPlt Download |
Give a boost to the chemistry between you and your clients! Pick up 100 professional and stylish business templates for Appleās Pages application.
Business Mix Set presents an excellent kit of 100 templates for Pages, from business cards and ne
Platforms: Mac
License: Shareware | Cost: $14.99 USD | Size: 40.6 MB | Download (53): Business Mix Set Download |
XDrawChem is a two-dimensional molecule drawing program. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry...
Platforms: Windows, Mac, *nix, C/C++, BSD Solaris
License: Freeware | Download (67): XDrawChem Download |
Function: Savitzky-Golay Smoothing and Differentiation Filter The Savitzky-Golay smoothing/differentiation filter (i.e., the polynomial smoothing/differentiation filter, or the least-squares smoothing/differentiation filters) optimally fit a set of data points to polynomials of different degrees....
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (45): Savitzky-Golay Smoothing and Differentiation Filter Download |
The program determines the constants Rmax and Km of the Michaelis-Menten model using data given in Fundamentals of Chemical Reaction Engineering by M. E. Davis & R. J. Davis, McGraw Hill, 2003. This data represents the substrate (catechol) concentration versus time. This data was obtained using...
Platforms: Matlab
License: Freeware | Size: 20.48 KB | Download (45): Nonlinear Fit of Michaelis-Menten model Download |
1 Introduction PLS-DA for data analysis in chemistry and OMICS studies. Also included in this package are 3 variable selection methods: 1) target projection (TP) 2) competitive adaptive reweighted sampling (CARS) 3) subwindow permutation analysis (SPA). SPA is based on model pupulation analysis...
Platforms: Matlab
License: Freeware | Size: 768 KB | Download (51): partial least squares-discriminant analysis and variable selection for high dimensional data Download |
This is a little script that adds several Gaussian or Lorentzian functions with the appropriate full width at half max and height to generate and plot a spectrum. The input is an array containing frequency vs oscillator strength, desired fwhm of the peaks and method for generating the spectrum....
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (39): Generate Spectrum Download |
Computation of the residue curve map for the MTBE chemistry is presented in the program. The equilibrium, taking place in the liquid phase, transforms methanol and isobutene into MTBE with n-butane being an inert component. Thermodynamic data can be found in the excellent paper by Niang and...
Platforms: Matlab
License: Freeware | Size: 20.48 KB | Download (46): Residue Curve Map for the mixture MTBE/Methanol/isobutene/n-butane at P=1 atm Download |
The two programs computes residue curve maps for the methyl acetate and isopropyl acetate chemistries at atmospheric pressure. These calculations involve solving a complex system of differential algebraic equations (DAEs). This can be readily achieved using the built-in function of MatLab,...
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (51): Residue Curve Map for Homogeneous Reactive Quaternary Mixtures Download |
From undergraduate chemistry, we know how to test whether a reaction is 0th, 1st, or 2nd order by plotting different transformations of the data, and inspecting which plot fits the best.This program does the same thing. It transforms the data using different values of the order, attempting to...
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (40): orderseek - Finds chemical reaction order Download |
This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413...
Platforms: Matlab
License: Freeware | Size: 256 KB | Download (45): Pitzer Inertias Download |
Estimate LDL cholesterol based on measured total cholesterol (TC), HDL, and triglycerides (TG).The function 'estimateLDL(TC, HDL, TG, InputUnits)' provides an estimate for the LDL cholesterol on measured total cholesterol (TC), HDL cholesterol, and triglycerides (TG).For most cases, the classical...
Platforms: Matlab
License: Shareware | Cost: $0.00 USD | Size: 10 KB | Download (43): Estimate LDL cholesterol Download |
ATVplus is a suite of MATLAB files that create a graphical user interface (GUI) to perform system identification and control system design using the ATV+ technique. The ATV+ identification method has been developed to allow the identification of linear transfer function models for SISO stable...
Platforms: Matlab
License: Shareware | Cost: $0.00 USD | Size: 399.36 KB | Download (40): atvplus Download |
It can be used to measure the total concentration of carbohydrate, protein, and lipid contents from solid wastes.The procedure was formulated to generate the detailed input required for the International Water Association (London, United Kingdom) Anaerobic Digestion Model number 1 (IWA-ADM1).The...
Platforms: Matlab
License: Freeware | Size: 266.24 KB | Download (39): Transformer: A Procedure to Estimate Proximate Analysis for Chemistry and Physics Download |
Soft Water Ware - Calculate ratio of hard to soft water needed for your aquarium Soft Water Ware is an electronic version of the Pearson???*a*?s Square, and allows the aquarist to quickly work out the ratios of (hard) tap water to (soft) rainwater required to make up water of a desired hardness...
Platforms: Mac
License: Freeware | Size: 901.12 KB | Download (46): Soft Water Ware Download |
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.
Platforms: *nix
License: Freeware | Size: 1.09 MB | Download (35): NAMOT-Nucleic Acid MOdelling Tool Download |