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Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
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Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
Bidyendu Mohan Deb is an Indian theoretical chemist, chemical physicist and a professor at the Indian Institute of Science Education and Research, Kolkata (IISER). he is known for his studies in theoretical chemistry and chemical physics. He is an elected fellow of the International Union of Pure and Applied Chemistry, The World Academy of Sciences, Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1981, for his contributions to chemical sciences.
Peter Malcolm Wallace Gill is a New Zealand theoretical and computational chemist known for his contribution to density functional theory (DFT). He is an early and main contributor to the computational chemistry software Q-Chem and was the president of the company during 1998–2013. He is especially known for developing the PRISM algorithm for evaluating two-electron integrals and linear-scaling DFT, as well as self-consistent field method for excited state electronic structure.
References
- 1 2 3 4 "Evert-Jan Baerends". International Academy of Quantum Molecular Science. Retrieved 19 November 2015.
- 1 2 "The SCM Board of Directors". Scientific Computing & Modeling. Retrieved 19 November 2015.
- 1 2 "Prof. Evert Jan Baerends, Doctor Honoris Causa". Institut de Química Computacional i Catàlisi. 16 May 2019. Archived from the original on 9 October 2020.
- ↑ "Jan Baerends". Royal Netherlands Academy of Arts and Sciences. Archived from the original on 20 November 2015. Retrieved 19 November 2015.
- ↑ "Schrödinger Medal". World Association of Theoretical and Computational Chemists. Retrieved 19 November 2015.
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