The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Spectroscopy in Complex Environments from QM–MM Simulations
Open accessAbstract
The applications of multiscale quantum-classical (QM-MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A great proportion of these efforts have been devoted to interpreting and reproducing spectroscopic experiments in a variety of complex environments such as solutions, interfaces, and biological systems. Today, QM-MM-based computational spectroscopy methods constitute accomplished tools with refined predictive power. The present review summarizes the advances that have been made in QM-MM approaches to UV-visible, Raman, IR, NMR, electron paramagnetic resonance, and Mössbauer spectroscopies, providing in every case an introductory discussion of the corresponding methodological background. A representative number of applications are presented to illustrate the historical evolution and the state of the art of this field, highlighting the advantages and limitations of the available methodologies. Finally, we present our view of the perspectives and open challenges in the field.
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Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Yee, K. (1966) · IEEE Transactions on Antennas and Propagation · doi:10.1109/tap.1966.1138693 · Cited by 15,008
Spectrometric Identification of Organic Compounds
Silverstein, R. M., & Bassler, G. C. (1962) · Journal of Chemical Education · doi:10.1021/ed039p546 · Cited by 14,272
Beiträge zur Optik trüber Medien, speziell kolloidaler Metallösungen
Mie, G. (1908) · Annalen der Physik · doi:10.1002/andp.19083300302 · Cited by 11,537
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Raman spectra of pyridine adsorbed at a silver electrode
Fleischmann, M., Hendra, P. J., & McQuillan, A. J. (1974) · Chemical Physics Letters · doi:10.1016/0009-2614(74)85388-1 · Cited by 7,172
BODIPY Dyes and Their Derivatives: Syntheses and Spectroscopic Properties
Loudet, A., & Burgess, K. (2007) · Chemical Reviews · doi:10.1021/cr078381n · Cited by 5,238
Surface raman spectroelectrochemistry
Jeanmaire, D. L., & Van Duyne, R. P. (1977) · Journal of Electroanalytical Chemistry and Interfacial Electrochemistry · doi:10.1016/s0022-0728(77)80224-6 · Cited by 4,738
Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems
Engel, G. S., Calhoun, T. R., Read, E. L., Ahn, T.-K., Mančal, T., Cheng, Y.-C., Blankenship, R. E., & Fleming, G. R. (2007) · Nature · doi:10.1038/nature05678 · Cited by 3,315
BODIPY dyes in photodynamic therapy
Kamkaew, A., Lim, S. H., Lee, H. B., Kiew, L. V., Chung, L. Y., & Burgess, K. (2013) · Chem. Soc. Rev. · doi:10.1039/c2cs35216h · Cited by 2,104
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A Review on Applications of Computational Methods in Drug Screening and Design
Lin, X., Li, X., & Lin, X. (2020) · Molecules · doi:10.3390/molecules25061375 · Cited by 718
Surface-Enhanced Raman Spectroscopy: Current Understanding, Challenges, and Opportunities
Ma, H., Pan, S.-Q., Wang, W.-L., Yue, X., Xi, X.-H., Yan, S., Wu, D.-Y., Wang, X., Liu, G., & Ren, B. (2024) · ACS Nano · doi:10.1021/acsnano.4c02670 · Cited by 346
Huggins, D. J., Biggin, P. C., Dämgen, M. A., Essex, J. W., Harris, S. A., Henchman, R. H., Khalid, S., Kuzmanic, A., Laughton, C. A., Michel, J., et al. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1393 · Cited by 169
From QM/MM to ML/MM: A new era in multiscale modeling
Grassano, J. S., Pickering, I., Roitberg, A. E., Estrin, D. A., & Semelak, J. A. (2025) · Chemical Physics Reviews · doi:10.1063/5.0260078 · Cited by 20
Self-citationMukherjee, S., Manna, P., Douglas, N., Chapagain, P. P., & Jimenez, R. (2023) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.2c05584 · Cited by 8
Metadata
- Authors
- Morzan, U. N., Alonso de Armiño, D. J., Foglia, N. O., Ramírez, F., González Lebrero, M. C., Scherlis, D. A., & Estrin, D. A.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-03-21
- Volume
- 118
- Issue
- 7
- Pages
- 4071-4113
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W2789277401
- Cited by
- 190
- References
- 15
- FWCI
- 1.39
- Type
- journal article
- Language
- en
- Open access
- green
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- Morzan, U. N., Alonso de Armiño, D. J., Foglia, N. O., Ramírez, F., González Lebrero, M. C., Scherlis, D. A., & Estrin, D. A. (2018). Spectroscopy in Complex Environments from QM–MM Simulations. Chemical Reviews. https://doi.org/10.1021/acs.chemrev.8b00026
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