Chemistry: 5. Physical & Theoretical Chemistry

Listing of constants used in physical chemistry calculations.

Database of not-yet-published articles shared among researchers in chemical physics / physical chemistry.

Establish internationally agreed values for the thermodynamic properties of key chemical substances, mostly elements, ions, and simple compounds from The Committee on Data for Science and Technology.

An index of Selected Thermodynamic and Physical Property reference books. Choose a property and a type of compound, and ThermoDex will tell you a book that may have the data you need. Note: based primarily on the holdings at U Texas at Austin, the University of Toledo may not have all of these books.

Homepage of this ACS division, including theoretical and biophysical chemistry subdivisions.

Large reviews of physical, thermodynamic, and electronic data published in JPCRD.

A compilation of kinetics data on gas-phase reactions

A web-platform for sharing data and software for computational catalysis research. The Surface Reactions database contains thousands of reaction energies and barriers from density functional theory (DFT) calculations on surface systems. Reactions can also be browsed under Contributors and Publications, and under Apps is a selection of computational tools.

The resources contained within this web site are designed to help students learn concepts of molecular symmetry and to help faculty teach concepts of molecular symmetry. Resources include a tutorial, a gallery illustrating symmetry operations, and a quiz.

Has a directory of resources including lists of commercial and open source software, datasets, and tips on publishing and presenting your work.

This web site is intended to provide college science majors with a brief introduction to the field of theoretical chemistry, both in a historical context and as it is practiced today. It is also designed to offer practicing chemists and other scientists perspective about how this field can impact their own.

The CCCBDB contains links to experimental and computational thermochemical data for a selected set of 788 gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.

Online database of experimental measurements intergrated with the modeling environment. Submit your experimental data or use the data uploaded by other users to build predictive QSAR models for physical-chemical or biological properties.

A series of pamphlets from the International Union of Crystallography that provide tutorials on symmetry, diffraction, and crystallography.

Dictionary maintained at the International Union of Crystallography. Extensively cross referenced, the definition require some knowledge of the subject to understand.

Tools and utilities for crystallography computations.

Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers.

The AFLOW standard library of crystallographic prototypes. We provide a complete description of each structure, including formulas for the primitive vectors, basis vectors, and AFLOW commands to generate the standardized cells.

The PAULING FILE is a relational database for materials scientists, grouping crystallographic data, phase diagrams, and physical properties of inorganic crystalline substances under the same frame.