Cummings, Peter T. University of Tennessee, Knoxville, Tennessee; Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.
- Capabilities and impact
- Related Primary Literature
- Additional Reading
Molecular simulation and computational quantum chemistry are rapidly evolving tools which are having an increasingly significant impact on the chemical, pharmaceutical, materials, and related industries. These tools provide a mechanism for predicting entirely computationally many useful functional properties of systems of interest in these industries. Included are thermodynamic properties (such as equations of state, phase equilibria, and critical constants), thermochemical properties (such as energies of formation and reaction, and reaction pathways), spectroscopic properties (such as dipole moments and vibrational and other spectra), mechanical properties (such as stress-strain relationships and elastic moduli), transport properties (such as viscosity, diffusion, and thermal conductivity), and morphological information (such as location and shape of binding sites on a biomolecule and crystal structure). This list continues to grow as algorithmic and computer hardware advances make it possible to access additional properties.
The content above is only an excerpt.
for your institution. Subscribe
To learn more about subscribing to AccessScience, or to request a no-risk trial of this award-winning scientific reference for your institution, fill in your information and a member of our Sales Team will contact you as soon as possible.
to your librarian. Recommend
Let your librarian know about the award-winning gateway to the most trustworthy and accurate scientific information.
AccessScience provides the most accurate and trustworthy scientific information available.
Recognized as an award-winning gateway to scientific knowledge, AccessScience is an amazing online resource that contains high-quality reference material written specifically for students. Contributors include more than 9000 highly qualified scientists and 43 Nobel Prize winners.
MORE THAN 8700 articles covering all major scientific disciplines and encompassing the McGraw-Hill Encyclopedia of Science & Technology and McGraw-Hill Yearbook of Science & Technology
115,000-PLUS definitions from the McGraw-Hill Dictionary of Scientific and Technical Terms
3000 biographies of notable scientific figures
MORE THAN 19,000 downloadable images and animations illustrating key topics
ENGAGING VIDEOS highlighting the life and work of award-winning scientists
SUGGESTIONS FOR FURTHER STUDY and additional readings to guide students to deeper understanding and research
LINKS TO CITABLE LITERATURE help students expand their knowledge using primary sources of information