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Computational and Theoretical Chemistry is a peer-reviewed scientific journal published by Elsevier. It was established in 1985 as Journal of Molecular Structure: THEOCHEM, a spin-off of the Journal of Molecular Structure. It obtained its current name in 2011 and covers molecular structure in theoretical chemistry.
Standard abbreviations ISO 4: J. Chem. Theory Comput. ... Computational and Theoretical Chemistry; Journal of Computational Chemistry;
Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.
This is a list of scientific journals in chemistry and its various subfields. For journals mainly about materials science, see List of materials science journals . A
The World Association of Theoretical and Computational Chemists (WATOC) is a scholarly association founded in 1982 "in order to encourage the development and application of theoretical methods" in chemistry, particularly theoretical chemistry and computational chemistry. [1]
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
The Journal of Computational Biophysics and Chemistry is a peer-reviewed scientific journal covering developments in theoretical and computational chemistry and biophysics, as well as their applications to other scientific fields, such as medicine, pharmaceutical and materials sciences.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling is a peer-reviewed scientific journal publishing original (primary) research and review articles in theoretical chemistry, physical chemistry, quantum chemistry, and computational chemistry. It was founded in 1962 as Theoretica Chimica Acta and was given its present name in 1998.