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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
This is a list of important publications in chemistry, organized by field. [1] [2] [3] [4]Some factors that correlate with publication notability include: Topic creator – A publication that created a new topic.
Pages in category "Chemistry software" The following 26 pages are in this category, out of 26 total. This list may not reflect recent changes. A. ACD/ChemSketch;
This is a list of websites that contain lists of chemicals, or databases of chemical information. There is further detail on the content of these and other resources in a Wikibook of information sources .
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
The application of quantum mechanics to chemistry is known as quantum chemistry. Quantum mechanics can also provide quantitative insight into ionic and covalent bonding processes by explicitly showing which molecules are energetically favorable to which others and the magnitudes of the energies involved. [1]
Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry , but should not be confused with computational chemistry .
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]