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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 ]
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.
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Laura Gagliardi (born 6 April 1968) is an Italian theoretical and computational chemist and the Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering at the University of Chicago. She is known for her work on the development of electronic structure methods and their use for understanding complex chemical systems.
The Beckman Institute for Advanced Science and Technology is a unit of the University of Illinois Urbana-Champaign dedicated to interdisciplinary research. A gift from scientist, businessman, and philanthropist Arnold O. Beckman (1900–2004) and his wife Mabel (1900–1989) [1] [2] led to the building of the Institute which opened in 1989.
Bachrach is an organic chemist specializing in computational organic chemistry and began his career at Northern Illinois University, where he earned a Professorship.He spent 17 years at Trinity University, holding positions including the Dr. D. R. Semmes Distinguished Professor of Chemistry, Chair of the Department of Chemistry, and Assistant Vice-President for Special Projects.
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]
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
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