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Cited by 171

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions

Toniolo, A., Granucci, G., Martínez, Todd J.·2003·The Journal of Physical Chemistry A
DOI 10.1021/jp022468p
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Abstract

We describe a hybrid quantum mechanical/molecular mechanical (QM/MM) method implemented in the context of floating-occupation molecular orbital semiempirical configuration interaction wave functions. The QM/MM approximation is compared to a fully QM treatment, emphasizing its accuracy with respect to features important to photochemical mechanisms such as conical intersection geometries and topography. The methodology we describe allows the location and characterization of solution-phase conical intersections for the first time. This is demonstrated explicitly by application to several biologically relevant chromophores solvated in clusters of up to 150 water molecules. The effect of solvation on the photochemical energy landscapes of these molecules is investigated, and we note a tendency for conical intersections to become absolute excited state minima upon hydration.

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Metadata

Authors
Toniolo, A., Granucci, G., & Martínez, T. J.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2003-04-18
Volume
107
Issue
19
Pages
3822-3830
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp022468p
OpenAlex
W2001512062
Cited by
171
References
1
FWCI
9.07
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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