The Wolfram Solution for

Chemistry

The Wolfram chemistry solution offers a complete suite of tools for analytical, physical, organic, and inorganic chemistry, including high-powered data analysis, interactive visualization, and automatic reporting—all in one system.

Curated chemical and scientific data are built in to Mathematica alongside highly automated computation for ease and accuracy of calculations.

Performing powerful data analysis
The Wolfram Edge
How Wolfram Compares
Key Capabilities

Mathematica includes thousands of built-in functions and curated data on many topics that let you:

  • Access physical and safety properties of chemicals in your laboratory using built-in chemical data
  • Calculate path-dependent and path-independent quantities such as entropy, free energy, chemical potential, and more
  • Simulate mass transport and chemical kinetics such as electrochemical reactions
  • Calculate the time-independent Schrödinger equation and its solutions in terms of wave functions and their eigenvalues, and other applications in quantum chemistry
  • Solve coupled nonlinear differential equations for chemical kinetics modeling
  • Interactively visualize molecular structures of biochemical compounds

Generating the solution of a wave function and its corresponding energy for an isotropic 3D harmonic oscillator

Illustrating the chirality of substituted methanes

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The Wolfram Edge
How Wolfram Compares
Key Capabilities

Does your current tool set have these advantages?

  • Built-in chemical, element, lattice, and isotope data, ready for use without preprocessing
    Unique to Mathematica
  • Integrated automatic report generation to document tasks you perform in Mathematica and instantly generate reports with live graphics, text, and executable code
  • Import or acquire data, perform statistical analyses, and visualize results in one system instead of across several applications
  • Highly optimized superfunctions with automated algorithm selection to get accurate results quickly—sometimes switching algorithms mid-calculation for further optimization
    Non-Mathematica computation systems make you analyze your equations manually to determine which function to apply—for example, where in Mathematica you use NDSolve, in Matlab you must correctly choose among obscure named algorithms like ode45, ode23, ode113, ode15s, bvp4c, pdepe, and so on, or risk wrong answers
  • Create interactive tools for designing chemical instrumentation, curve fitting, or data analysis that provide visual feedback to make debugging and testing of innovative instrumentation easier
    Unique to Mathematica
  • Integrated environment for chemical kinetic modeling, statistical analysis, optimization, and generation of interactive reports and applications
  • Accurate solving of highly nonlinear problems in transport phenomena and other areas with built-in arbitrary-precision numerics and automatic precision control

Illustrating the rotation in carbon-carbon bonds

Building an interactive decay chain browser to trace the radioactive decays of nearly all known nuclear species

Next: Key Capabilities
The Wolfram Edge
How Wolfram Compares
Key Capabilities

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