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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
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Todd J. Martínez is a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University and a Professor of Photon Science at the SLAC National Accelerator Laboratory.
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Charles David Sherrill is a professor of chemistry and computational science and engineering at Georgia Tech working in the areas of theoretical chemistry, computational quantum chemistry, and scientific computing. His research focuses on the development and application of theoretical methods for non-covalent interactions between molecules. He is the lead principal investigator of the Psi open-source quantum chemistry program.
Ohyun Kwon is an American chemist who is a professor at the University of California, Los Angeles. Her research considers new methodologies for organic transformations and the development of chiral catalysts.
Alexander I. Boldyrev was a Russian-American computational chemist and R. Gaurth Hansen Professor at Utah State University. Professor Boldyrev is known for his pioneering works on superhalogens, superalkalis, tetracoordinated planar carbon, inorganic double helix, boron and aluminum clusters, and chemical bonding theory, especially aromaticity/antiaromaticity in all-metal structures, and development of the Adaptive Natural Density Partitioning (AdNDP) method.
Kenichi Yokoyama is an enzymologist, chemical biologist, and natural product biochemist originally from Tokyo, Japan. He is an Associate Professor of Biochemistry at Duke University School of Medicine. In 2019, Yokoyama was awarded the Pfizer Award in Enzyme Chemistry from the American Chemical Society.
References
- 1 2 3 "Alexandrova, Anastassia N. | UCLA Chemistry and Biochemistry". www.chemistry.ucla.edu. Retrieved 2021-06-01.
- 1 2 "Anastassia Alexandrova". ion.chem.usu.edu. Retrieved 2021-06-01.
- ↑ "Boron Flat out". cen.acs.org. Archived from the original on 2020-08-10. Retrieved 2021-06-01.
- ↑ "Tully Group Home Page". ursula.chem.yale.edu. Retrieved 2021-06-01.
- ↑ Alexandrova, Anastassia N.; Tully, John C.; Granucci, Giovanni (2010-09-23). "Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics". The Journal of Physical Chemistry B. 114 (37): 12116–12128. doi:10.1021/jp103322c. ISSN 1520-6106. PMID 20795696.
- ↑ "Alexandrova Lab". Archived from the original on 2011-11-05.
- 1 2 "Chemistry professor Anastassia Alexandrova is awarded Fulbright U.S. Scholar grant". UCLA. Retrieved 2021-06-01.
- ↑ "Anastassia Alexandrova wins NSF Early Career Development Award". UCLA. Retrieved 2021-06-01.
- ↑ "Anastassia Alexandrova awarded ACS 2016 Rising Star Award". UCLA. Retrieved 2021-06-01.
- ↑ "2018 Faculty Mentor Awards | UCLA Chemistry and Biochemistry". www.chemistry.ucla.edu. Retrieved 2021-05-31.
- ↑ "2018-2019 Distinguished Teaching Award for Senate Faculty | UCLA Chemistry and Biochemistry". www.chemistry.ucla.edu. Retrieved 2021-05-31.
- ↑ "ACS PHYS 2020 Early-Career Award in Theoretical Chemistry | UCLA Chemistry and Biochemistry". www.chemistry.ucla.edu. Retrieved 2021-05-31.
- ↑ admin-psl (2023-05-01). "Seven researchers named recipients of 2023 Brown Investigator Award". Science Philanthropy Alliance. Retrieved 2025-01-26.
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