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package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons ans nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.
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3D Viewing tool for implementation with both ISIS Draw and ISIS Base
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Tool for selecting columns from a knowledge base of 135 of the most utilized columns in order to locate the ones that have the properties best suited to the separation at hand.
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generates accurate systematic names according to IUPAC recommendations on Nomenclature of Organic Chemistry for almost any organic structure with up to 50 atoms.
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It is intended for calculation of acid-base titrimetric curves. All acid-base equilibrium (including of water dissociation) are taken into account. Also you can calculate pH value of solutions containing up to 8 electrolytes. It will be very useful for students which study an analytical chemistry, also for postgraduate and lecturers
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AcidBaseLab is a titration curve calculation program that can be used to simulate real titration experiments. This program does much more than simply calculating the pH of a strong or a weak acid (or base). Instead, it can perform ANY pH-calculation, independent of the complexity of the composition under consideration. During titration, the color(changes) of the solution can be monitored. More over, you can simply edit the list of possible acid/base chemicals as well as the pH-indicator list to match your specific needs.
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ADVASP spectra analysis software is designed for analyzing IR, MASS and NMR spectra. software for a chemist who works with spectral data and needs to insert spectra to reports and documents. The program has the same functionality as ADVASP Analyzer except structure base support and some advanced features. Fully functions - 30 day trial.
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A Program to Analyse and Visualize Atoms in Molecules. This demo version is limited. Wavefunctions with max. 8 nuclei, 14 orbitals and 128 primitives are allowed.
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Program to analyze atoms in molecules
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site is in Dutch, but contains many different programs to learn sciences (including chemistry.
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designed to detect conserved RNA secondary structures in small data sets of related RNA sequences
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an ab-initio LCGTO-DFT program based on the Kohn-Sham method.
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software for animation/visualization of the normal modes of molecular vibrations from Gaussian 98.
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In its original version, AmberFFC was designed to convert six AMBER force fields. With its new release (version 1.2), AmberFFC also converts three GLYCAM FF developed by Woods et al.
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a molecular mechanics, dynamics and modelling program. It can manipulate both small molecules and macromolecules including proteins, nucleic acids and other polymers. In addition to standard features, like numerically stable molecular dynamics, fast multipole method for including all atoms in the calculation of long range potentials and robust structural optimizers, it has a flexible choice of potentials and a simple yet powerful ability to manipulate molecules and analyze individual energy terms
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simulates the attached proton test in carbon-13 NMR
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suite of programs for Analyzing the QUAlity of biomolecular structures that were determined via NMR spectroscopy.
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a molecular modelling program. Free for students. Features are: Interactive 3D Molecule Builder -Calculation Types - Molecular Mechanics - Quantum Mechanics - File Types: supports XYZ, PDB, and ArgusLab XML file formats - Runs on Windows 95/98, Windows NT 4.0, Windows 2000 ...
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program that (1) serves as a graphical interface for the programs from the GP package (2) has some interesting funtions on it's one. Main scope of the program is the manipulation and visualisation of DNA / RNA / protein sequences.
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software package developed for creating and integrating chemistry schemes in atmospheric models without the need to write any FORTRAN code to solve the chemical rate equations.
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structure generator for high end structure elucidation.
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Monte Carlo simulation of atomic fluids.simulates atomic fluids with the Metropolis Monte Carlo method, using force biased displacements, cavity-biased insertions and virial biased volume changes.
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interactive periodic table software. Contains chemical, nuclear & chemical compound information. Evaluation copy - you can only view data from some of the elements.
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multimedia Chemistry software for Windows which tests students as they learn. Topics include: chemical elements, compounds and mixtures; atomic structure; chemical bonding; structure of materials and bond energies. Includes interactive simulations of ionic bonding and covalent bonding. Skills are taught through familiar examples, (to help reinforce general chemical knowledge) and by reference to online Periodic Tables.
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interactive Chemistry teaching software for home and school. Starting from very basic principles, the program guides students through all the concepts required for understanding and writing chemical formulae and for balancing chemical equations.
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constraint-based expert system for automating the analysis of backbone resonance assignments using NMR spectra of small proteins
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a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. It has applications in: X-ray crystallography; structure-based drug design; lead optimization; virtual screening (HTS); combinatorial library design; protein-protein docking; chemical mechanism studies. Free academic License.
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GUI to set up, launch and analyze AutoDock runs
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program to interconvert a number of different file formats currently used in molecular modeling
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BALL is a large application framework for molecular modeling with a focus on robustness, a sound design, and broad functionality. It provides over 300 classes for manipulating, analyzing, simulating, and visualizing molecular structure. There are implementations of the AMBER and CHARMM forcefields, a Poisson-Boltzmann solver, a powerful molecular viewer (based on QT) and lots more.
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program designed to create 3D pictures (OpenGL) and animations of crystals. BS and CalP use CIF file format in order to maintain high degree of portability of data among various crystallography software.
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consists of a graphic interface with two quantum calculation programs (MOPAC V6 and GAMESS) and a file format conversion utility (Babel) which allows one to import input files or to export results.
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The Berkeley Texture Package BEARTEX provides a set of 30 programs running under the Windows environment to analyze preferred orientation in polycrystalline materials. Demo version contains all interface windows and a few programs.
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BICON-CEDIT aka EHMACC (Extended Huckel Molecular and Crystal Calculation) is a program developed by the same people who did ICON only this time they enhanced/modified it especially for inorganic compounds and solids. Supports d and f orbitals.
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Beyond Impressive Goals of Mechanical Artificial Computations: Configurational Bias Monte Carlo (CBMC) is a recent technique to compute thermodynamic properties of flexible molecules. It has been used to study the adsorption behavior of linear and branched alkanes in zeolites and the vapour-liquid equilibrium of linear and branched alkanes.
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Each program is an interactive periodic table of the elements.
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program to facilitate the production of publication quality molecular graphics. It is a further development of the program MolScript, but has extensions that make it particularly suited to protein crystallography.
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assists you in designing your own buffers using the Henderson-Hasselbalch equation
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Computer Aided Composition of Atomic Orbitals; DOS based program that can be operated with a Windows interface executable. It was developed by people who worked closely with Roald Hoffman and is essentially an Extended Huckel computation software.
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This is an evaluation version of CAChe (Computer Aided CHEmistry), a computational chemistry tool made for Win and MAC. Includes semi-empirical methods with Mopac 2000 (PM3, AM1, etc), and also molecular mechanics and QSAR.
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CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type. CACTVS uses a world-wide network of databases with property descriptions, computational modules, data analysis tools, visualization servers, data type handlers and I/O modules to achieve unlimited extensibility of its capacities.
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xcad / turbocad pro
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a set of programs which enable you to create simulations of complex systems. These systems appear throughout all parts of our life. You can see them in form of living organisms, social groups, companies, physical processes or chemical structures. Students, teachers and researchers can use it to test their theories or to visualize the basic properties and concepts of nature for a better understanding.
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a collection of disparate programs covering most of the computations required for macromolecular crystallography. They have been collected and developed under the auspices of the Collaborative Computing Project Number 4, in Protein Crystallography, supported by the UK Science and Engineering Research Council (serc) since 1979 and currently the Biotechnology and Biological Sciences Research Council (bbsrc), and coordinated at Daresbury Laboratory. The Project aimed to support collaboration between those working on such software in the UK, and to assemble a comprehensive collection of it to satisfy the computational requirements of the relevant UK groups. The results of this effort are also made available for distribution to academic and commercial users outside the UK. The distribution, described herein, is often loosely referred to as `CCP4', but is properly `The CCP4 Suite'.
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Electrochemical Software for modeling and simulation of electrochemical cells. Cell-Design provides: Current and potential distributions - Deposit thickness and weight distribution - Total current and deposit weight per electrode - Deposit growth and anodic dissolution with time.
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program for calculating CHemical Equilibria in AQuatic Systems. It comes with a large database that can be modified.
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nmr tutorial written in visual basic and tested on Windows NT/2000. The software has 100+ user- interactive 3D structures with Cambridge soft's 'Chem Draw' chemical shift predictions (proton & C-13) along with actual values.
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Windows Text Editor for Chemists. Integrates a document editor with a collection of free software (RasMol, MOPAC, BABEL etc.)
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basic structure and model viewer.
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plugin suite consisting of ChemDraw Plugin Net 7.0 and Chem3D Plugin Net 6.0. It allows you to view and manipulate chemical structures and molecular models online.
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programmer's library for the calculation of multicomponent, multiphase chemical equilibria and their associated energy balances. With the release of ChemApp light we would like to give interested programmers the chance to get to know ChemApp at zero risk.
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ChemBalance Wizard (32-bit) accepts up to 10 chemical species as input and produces one or more balanced chemical equations. If no balanced equations exist for the given species, you are informed that none can be produced. The rapid balancing of the chemical equations makes this program a useful tool for students and teachers alike
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This program is developed to maintain the administration of compounds that are available in a chemical laboratory. One can use ChemBase to search the compounds that have been entered in the database.
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Programming language similar to Basic for chemists to create their own customized applications in the ChemSketch interface.
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calculator that is more oriented towards chemistry.
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A Windows-based graphical program for working with quantum chemistry calculations. Can visualize molecular structures, vibrational modes, molecular orbitals and other properties from GAMESS and GAUSSIAN output files. The data from output files is structured and presented in hierarchical list, easy to analyze. ChemCraft displays energy gradient (forces on nucleus) as pointers. Can visualize bond orders, if bond order analysis is presented in output file. Can render molecular orbitals in the form of isosurfaces. Allows to construct molecules from individual fragments. Provides visual construction of Z-matrix and other utilities for creating input files. Produces publication-ready graphical outputs in .BMP, .JPG formats containing labels, lines and other designations. At the moment the program is fully freeware (at least till 2005).
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basic structure and model viewer.
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plugin suite consisting of ChemDraw Plugin Net 7.0 and Chem3D Plugin Net 6.0. It allows you to view and manipulate chemical structures and molecular models online.
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plugin suite consisting of ChemDraw Plugin Net 7.0 and Chem3D Plugin Net 6.0. It allows you to view and manipulate chemical structures and molecular models online.
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desktop chemistry software
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Windows font package that simplifies the entry of chemical equations. The font includes all upper and lower case Greek characters, superscripts, subscripts, many chemistry-specific symbols like reaction arrows; and of course, the Roman typeface for normal typing. Chemfont comes in two styles: serif, which is like Times New Roman, and sans-serif, which is like Arial.
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macro that works in Microsoft Word for Windows. Allows you to type chemical formula expressions without worrying about formatting; formatting features, such as subscripts, superscripts, and raised dots. Works in all versions of Microsoft Word for Windows from Word 6 to Word 2000.
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based on the classic Hangman game. However, instead of a trying to save a stick man, you are trying to save Mr. Happy Benzene! See if you can figure out the name of the element in question before sending Mr. Happy Benzene to an uncertain future. Guess the name of the element correctly and also find out some useful information about that element. There are some humorous and interesting hints available during the game to help you figure out the mystery element. While this is meant to be entertaining, there is also educational value since the details for the particular element are shown when the puzzle is solved.
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Searches quantities of compounds in mixtures (sulutions): You can enter the desired quantities of the elements in the mixture and you get the quantities of the entered compounds that have to be mixed. Calculates conversion factors between compounds.
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main purpose is to perform calculations involved in the calculation of the amount of reagent to use when mixing up solutions
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Library of chemical algorithms and classes used for rapid program building and chemoinformatics education. They are developed constantly developed parallel to other projects that make use of them. They are a complete re-write of the CompChem classes that were the basis of JChemPaint, a Java Editor for 2D chemical structures, and of JMDraw, a Java package for the graphical layout of 2D chemical structures.
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can balance chemical equations rapidly and accurately
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tool for chemistry professionals and students to solve chemical equation problems.
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learning chemistry formulas with interactive drag-drop interface
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This program quickly predicts whether a certain chemical reaction can occur. These are some of its features: Handles almost 282,000 reactions - You can add up to 300 additional half-reactions - Calculates Cell Voltage, Equilibrium Constant, Gibbs Free Energy Change, etc.
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A page that provides Chemical Process Modeling PC plugins/macros/modules for different programs.
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storehouse of information about chemical species and chemical interactions and reactions.
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Demo version illustrates how Chemical Workbench can be used to solve specific problems related with process modeling. Demo version has restrictions (you can not build simulation model or you can not feed substances or reaction lists) but you can change reactor parameters or initial composition and to run code and to make a look on the results.
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next-generation chemistry program combining the most advanced technologies in structure drawing with proprietary modules, NamExpert and Nomenclator, that understands IUPAC nomenclature rules. The program allows you to create high-quality structures simply by entering molecular names. It assigns systematic names to structures. It includes a full set of tools for drawing, text and structure editing, and labelling. Features include interactive 3D rotation, syntax checking, hot-key labelling, multi-step undo, and creating structure templates with user-defined trivial names
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a set of templates for the drawing program VISIO by VISIO development.
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a set of macro's for MS Word that makes it fairly easy to insert reactions into texts, because it formats all the subscripts and superscripts on its own. It also features the elusive and much sought after equilibrium arrow
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Demonstration version of the The Chemistry Quiz package contains five of the question types available in the Volumetric Analysis Quiz.
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SAAT VE TAKVİM |
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Adhood |
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Tarihte bugun |
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