Mathematica Solution for Chemistry

The Mathematica 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 into Mathematica alongside highly automated computation for ease and accuracy of calculations.

Performing powerful data analysis

Studying the spectra of alkali atoms

Key Capabilities

Why Choose Mathematica

Ways to Use

Mathematica includes built-in chemical and other scientific data ready for computation
Chemical Data »
Includes detailed physical, chemical, and molecular properties of more than 34,000 compounds
Element Data »
Complete properties of all elements
Lattice Data »
Structural properties of all named lattices
Isotope Data »
Structural, decay-related, and other properties of the isotopes of all elements
Free-form linguistic input produces immediate results without the need for syntax »
Automatic generation of reports with interactive graphics, code, and text that can be immediately shared with other chemists or colleagues using Wolfram CDF Player »
Fast numerical linear algebra operations and high-performance sparse linear algebra routines for efficient large-scale data computation »
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Why Choose Mathematica

Key Capabilities

Why Choose Mathematica

Ways to Use

Compare Mathematica to your current tools. Do they have these advantages?
Built-in chemical, element, lattice, and isotope data, ready for use without preprocessing
Competitor note: 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 »
Competitor note: Chemistry E-Notebook does not allow you to save 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 »
Competitor note: Non-Mathematica computation systems make you analyze your equations manually to determine which function to apply— e.g. where in Mathematica you use NDSolve, in Matlab you must correctly choose among obscure named algorithms like ode45, ode23, ode113, ode15s, bvp4c, pdepe, etc. 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 innovative instrumentation easier »
Competitor note: 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
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Ways to Use

Key Capabilities

Why Choose Mathematica

Ways to Use

Accessing physical and safety properties of chemicals in your laboratory using built-in chemical data »
Calculating path-dependent and path-independent quantities such as entropy, free energy, chemical potential, and more
Simulating mass transport and chemical kinetics such as electrochemical reactions
Calculating the time-independent Schrödinger equation and its solutions in terms of wave functions and their eigenvalues, and other applications in quantum chemistry
Solving coupled nonlinear differential equations for chemical kinetics modeling

Interactively visualizing molecular structures of biochemical compounds
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Key Capabilities