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2. Computational chemistry - Wikipedia

   en.wikipedia.org/wiki/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 ]

3. Angela K. Wilson - Wikipedia

   en.wikipedia.org/wiki/Angela_K._Wilson

   Angela K. Wilson is an American scientist and former (2022) President of the American Chemical Society. [1] She currently serves as the John A. Hannah Distinguished Professor of Chemistry, associate dean for strategic initiatives in the College of Natural Sciences, [2] and director of the MSU Center for Quantum Computing, Science, and Engineering (MSU-Q) [3] at Michigan State University.

4. Mulliken population analysis - Wikipedia

   en.wikipedia.org/wiki/Mulliken_population_analysis

   Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]

5. Journal of Chemical Theory and Computation - Wikipedia

   en.wikipedia.org/wiki/Journal_of_Chemical_Theory...

   Much of the JCTC reports on new theories, methods and applications of quantum chemical knowledge, such as electronic structure, molecular mechanics and statistical mechanics. Research of computational applications such as ab initio quantum mechanics, Monte Carlo simulations and solvation model are discussed among others. It is stated that "the ...

6. Computational science - Wikipedia

   en.wikipedia.org/wiki/Computational_science

   Computational science and engineering (CSE) is a relatively new [quantify] discipline that deals with the development and application of computational models and simulations, often coupled with high-performance computing, to solve complex physical problems arising in engineering analysis and design (computational engineering) as well as natural ...

7. Journal of Computational Biophysics and Chemistry - Wikipedia

   en.wikipedia.org/wiki/Journal_of_Computational...

   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.

8. Christopher J. Cramer - Wikipedia

   en.wikipedia.org/wiki/Christopher_J._Cramer

   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]

9. Amrita Centre for Computational Engineering and Networking

   en.wikipedia.org/wiki/Amrita_Centre_for...

   The center offers Bachelor of Technology in Artificial intelligence, Cyber security, Computer science and engineering and Master of Technology in Computational Engineering and Networking, Artificial intelligence and Machine Learning, Data science, Remote Sensing & Wireless Sensor Network, Cyber security, Computer network, Embedded Computing and Control, Robotics and Computer Vision ...