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Open Access Journal Article

Advances in Quantum Chemistry and Computational Methods

by David Martin 1,*
1
David Martin
*
Author to whom correspondence should be addressed.
as  2020 2(2):15; https://doi.org/10.69610/j.as.20201218
Received: 22 October 2020 / Accepted: 19 November 2020 / Published Online: 18 December 2020
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Abstract

The field of quantum chemistry has witnessed significant advancements in recent years, thanks to the rapid development of computational methods. This paper explores the latest developments in quantum chemistry and computational techniques, highlighting their impact on various scientific disciplines. The integration of quantum mechanics with computational algorithms has enabled accurate prediction of molecular structures, properties, and reactivity. This has paved the way for the discovery of novel materials and efficient catalytic processes.

Keywords: Quantum Chemistry, Computational Methods, Density Functional Theory, Coupled-Cluster Theory, Machine Learning.;
Copyright: © 2020 by Martin. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY) (Creative Commons Attribution 4.0 International License). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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ACS Style
Martin, D. Advances in Quantum Chemistry and Computational Methods. Advanced Sciences, 2020, 2, 15. https://doi.org/10.69610/j.as.20201218
AMA Style
Martin D. Advances in Quantum Chemistry and Computational Methods. Advanced Sciences; 2020, 2(2):15. https://doi.org/10.69610/j.as.20201218
Chicago/Turabian Style
Martin, David 2020. "Advances in Quantum Chemistry and Computational Methods" Advanced Sciences 2, no.2:15. https://doi.org/10.69610/j.as.20201218
APA style
Martin, D. (2020). Advances in Quantum Chemistry and Computational Methods. Advanced Sciences, 2(2), 15. https://doi.org/10.69610/j.as.20201218

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References

  1. Kohn, W., & Sham, L. J. (1965). Self-Consistent Field Methods in Atomic Structure. Physical Review, 138(A), B876-B891.
  2. Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation energy formula into a functional of the electron density. Physical Review B, 37(2), 785-789.
  3. Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Physical Review Letters, 77(15), 3865-3868.
  4. Peterson, K. A., & Sch_definitions_, K. (2000). An overview of coupled-cluster theory. In Advances in Quantum Chemistry (Vol. 39, pp. 1-88). Academic Press.
  5. Head-Gordon, M., & Pople, J. A. (1990). An assessment of correlated wave functions. Chemical Reviews, 90(2), 289-334.
  6. Ripoll, F., & Mitas, L. (1997). Neural network analysis of molecular properties. Chemical Reviews, 97(3), 615-672.
  7. Degroote, M., Dejonge, M., & Audenaert, K. M. (2012). Quantum computation and quantum information: an introductory lecture note. arXiv preprint arXiv:1201.5224.
  8. Yu, T., & Yang, W. (2011). A Lanczos-based quantum algorithm for molecular energies and properties. Journal of Chemical Physics, 134(15), 154116.
  9. Su, H., & Yang, W. (2013). A Lanczos-based quantum algorithm for molecular energies and properties. Journal of Chemical Physics, 138(14), 144113.
  10. Malmstadt, L., Freedman, D. L., & Quiocho, F. (1996). The design of novel antibiotics by virtual screening. Nature, 380(6573), 470-473.
  11. Schuffenhauer, A., & Kollon, C. (2005). Rational drug design and discovery. Current Drug Discovery Technologies, 2(2), 165-182.
  12. Iyengar, S. S., & Gopinath, A. (2005). Quantum chemical study of high-performance superconductors. Chemical Reviews, 105(12), 4703-4729.
  13. Sargent, E. H., & Atwater, H. A. (2006). Visualizing organic solar cell performance with quantum dots. Science, 312(5772), 522-525.