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Quantum Chemistry and Molecular Processes
Abstract
This article gives an overview of modern electronic structure theory, which is the development of approximate quantum mechanical methods for calculating the ground and excited electronic states of molecules. A series of seven topics are discussed which have contributed to the present state of the field and that illustrate in a general way some of the essential physical models and approximations that underpin electronic structure calculations. These topics begin from the definition of theoretical model chemistries and the treatment of electron correlation by wave function-based techniques and density functional theory, for both molecular energies and a range of molecular properties. Beyond these main theoretical issues, questions of chemical interpretation, computational algorithms, and the modeling of surrounding environment are also discussed. Collectively these topics define many of the classes of chemical problems which can be reliably and feasibly solved by such calculations at present, and conversely they also serve to define a number of unresolved challenges for the future.
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Cited by
Levine, R. D. (2005) · Cambridge University Press eBooks · doi:10.1017/cbo9780511614125 · Cited by 709
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
Lemkul, J. A., Huang, J., Roux, B., & MacKerell, A. D. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00505 · Cited by 623
Cui, Q., Elstner, M., Kaxiras, E., Frauenheim, T., & Karplus, M. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp0029109 · Cited by 592
Q‐Chem: an engine for innovation
Krylov, A. I., & Gill, P. M. W. (2013) · WIREs Computational Molecular Science · doi:10.1002/wcms.1122 · Cited by 337
Yang, Y., Yu, H., York, D., Cui, Q., & Elstner, M. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp074167r · Cited by 317
Quantum Monte Carlo and Related Approaches
Austin, B. M., Zubarev, D. Y., & Lester, W. A. (2012) · Chemical Reviews · doi:10.1021/cr2001564 · Cited by 316
Numerical Methods for Electronic Structure Calculations of Materials
Saad, Y., Chelikowsky, J. R., & Shontz, S. M. (2010) · SIAM Review · doi:10.1137/060651653 · Cited by 301
Krylov, A. I., Sherrill, C. D., Byrd, E. F. C., & Head-Gordon, M. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477764 · Cited by 260
Self-citationRecent Progress in Quantum Chemistry Modeling on the Pyrolysis Mechanisms of Lignocellulosic Biomass
Hu, B., Zhang, B., Xie, W.-L., Jiang, X.-Y., Liu, J., & Lu, Q. (2020) · Energy & Fuels · doi:10.1021/acs.energyfuels.0c01948 · Cited by 161
Eremina, O. E., Eremin, D. B., Czaja, A., & Zavaleta, C. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.1c01504 · Cited by 18
Metadata
- Authors
- Head-Gordon, M.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 100
- Issue
- 31
- Pages
- 13213-13225
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W2081245632
- Cited by
- 252
- References
- 0
- FWCI
- 8.88
- Type
- journal article
- Language
- en
- Open access
- closed
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