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The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons.It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics ...
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
This is a list of notable peer-reviewed scientific journals that focus on bioinformatics and computational biology. BioData Mining. Bioinformatics. Bioinformatics and Biology Insights. BMC Bioinformatics. Briefings in Bioinformatics. Bulletin of Mathematical Biology. Cancer Informatics.
J. Chem. Theory Comput. Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. [1] It is indexed in Chemical Abstracts Service (CAS), Scopus, British Library, and Web of Science. The current editor-in-chief is Laura Gagliardi. [2]
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. [1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. [2][3] The background is described by Parr. [4]
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive.
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
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. It was established in 2002 as the Journal of Theoretical ...