The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
Abstract
A procedure for a detailed analysis of excited states in systems of interacting chromophores is proposed. By considering the one-electron transition density matrix, a wealth of information is recovered that may be missed by manually analyzing the wave function. Not only are the position and spatial extent given, but insight into the intrinsic structure of the exciton is readily obtained as well. For example, the method can differentiate between excitonic and charge resonance interactions even in completely symmetric systems. Four examples are considered to highlight the utility of the approach: interactions between the nπ* states in a formaldehyde dimer, excimer formation in the naphthalene dimer, stacking interaction in an adenine dimer, and the excitonic band structure in a conjugated phenylenevinylene oligomer.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Boys, S. F., & Bernardi, F. (1970) · Molecular Physics · doi:10.1080/00268977000101561 · Cited by 22,188
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Schäfer, A., Horn, H., & Ahlrichs, R. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463096 · Cited by 9,610
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
Schäfer, A., Huber, C., & Ahlrichs, R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467146 · Cited by 9,169
Electronic structure calculations on workstation computers: The program system turbomole
Ahlrichs, R., Bär, M., Häser, M., Horn, H., & Kölmel, C. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)85118-8 · Cited by 8,433
Molden: a pre- and post-processing program for molecular and electronic structures*
Schaftenaar, G., & Noordik, J. H. (2000) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1008193805436 · Cited by 3,081
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
Weigend, F., Häser, M., Patzelt, H., & Ahlrichs, R. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00862-8 · Cited by 2,782
Martin, R. L. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1558471 · Cited by 2,761
Charge, bond order and valence in the AB initio SCF theory
Mayer, I. (1983) · Chemical Physics Letters · doi:10.1016/0009-2614(83)80005-0 · Cited by 2,267
Weigend, F., Köhn, A., & Hättig, C. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1445115 · Cited by 1,981
Cited by
OpenMolcas: From Source Code to Insight
Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., et al. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00532 · Cited by 1,114
Self-citationNogueira, J. J., Corani, A., El Nahhas, A., Pezzella, A., d’Ischia, M., González, L., & Sundström, V. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b03012 · Cited by 39
Metadata
- Authors
- Plasser, F., & Lischka, H.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-07-17
- Volume
- 8
- Issue
- 8
- Pages
- 2777-2789
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W1999351161
- Cited by
- 502
- References
- 44
- FWCI
- 11.81
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations. https://app.cochat.ai/papers/10.1021/ct300307c
- The paper
- Plasser, F., & Lischka, H. (2012). Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct300307c
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
