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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 ]
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John Pople (1925–2004), winner of 1998 Nobel Prize in Chemistry "for his development of computational methods in quantum chemistry", developer of Pariser–Parr–Pople method; Alberte Pullman (1920–2011), pioneered the application of quantum chemistry to predicting the carcinogenic properties of aromatic hydrocarbons.
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.
Cramer was editor-in-chief (and before that, associate editor) of the scientific journal Theoretical Chemistry Accounts from 1997 to 2014. He was associate editor for the Journal of Physical Organic Chemistry from 1997 to 2018. [4] [1] He is the author of the 2013 textbook Essentials of Computational Chemistry: Theories and Models. [9]
In 2001, the International Conference on Computational Science (ICCS) was first organized. Since then, it has been organized yearly. ICCS is an A-rank conference in the CORE ranking. [48] The Journal of Computational Science published its first issue in May 2010. [49] [50] [51] The Journal of Open Research Software was launched in 2012. [52]
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 .
The Quantum Chemistry Program Exchange (QCPE) was an organization located at Indiana University Bloomington from 1963 to 2007 that was devoted to the distribution of computational chemistry software before electronic file transfer on the internet became a widely available method of software distribution. [1]
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