The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Abstract
An effective time-independent approach to compute vibrationally resolved optical spectra from first principles is generalized toward the computation of one-photon electronic spectra induced by either electric or magnetic transition dipoles or by their mutual interaction. These encompass absorption, emission, and circular dichroism spectra. Additionally, the proposed computational scheme is extended to cover a broad range of approximations to evaluate vibronic transitions within both vertical and adiabatic frameworks and to be able to take into account the effects of the temperature. The presented computational tool is integrated into a general purpose computational chemistry package and offers a simple and an easy-to-use way to evaluate one-photon electronic spectra, starting from electronic structure calculations chosen according to the system under study, from fully quantum mechanical descriptions to discrete/continuum quantum mechanical/MM/polarizable continuum models.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle
Doktorov, E. V., Malkin, I. A., & Man'ko, V. I. (1977) · Journal of Molecular Spectroscopy · doi:10.1016/0022-2852(77)90269-7 · Cited by 359
Spectral absorption properties of ordinary and fully deuteriated chlorophylls a and b
Strain, H. H., Thomas, M. R., & Katz, J. J. (1963) · Biochimica et Biophysica Acta · doi:10.1016/0006-3002(63)90617-6 · Cited by 153
Cited by
Baiardi, A., Bloino, J., & Barone, V. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400450k · Cited by 423
Self-citationBiczysko, M., Panek, P., Scalmani, G., Bloino, J., & Barone, V. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100212p · Cited by 329
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Metadata
- Authors
- Bloino, J., Biczysko, M., Santoro, F., & Barone, V.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-03-12
- Volume
- 6
- Issue
- 4
- Pages
- 1256-1274
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2090502695
- Cited by
- 279
- References
- 3
- FWCI
- 8.10
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bloino, J., Biczysko, M., Santoro, F., & Barone, V. (2010). General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct9006772
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