Casanova D - Search Results

1

Bright fission: singlet fission into a pair of emitting states.

Casanova D. Casanova D. J Chem Theory Comput. 2015 Jun 9;11(6):2642-50. doi: 10.1021/acs.jctc.5b00144. J Chem Theory Comput. 2015. PMID: 26575561

2

Electronic Structure Study of Singlet Fission in Tetracene Derivatives.

Casanova D. Casanova D. J Chem Theory Comput. 2014 Jan 14;10(1):324-34. doi: 10.1021/ct4007635. Epub 2013 Dec 11. J Chem Theory Comput. 2014. PMID: 26579913

3

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.

Prlj A, Sandoval-Salinas ME, Casanova D, Jacquemin D, Corminboeuf C. Prlj A, et al. Among authors: casanova d. J Chem Theory Comput. 2016 Jun 14;12(6):2652-60. doi: 10.1021/acs.jctc.6b00245. Epub 2016 May 11. J Chem Theory Comput. 2016. PMID: 27144975 Free PMC article.

4

Theoretical Modeling of Singlet Fission.

Casanova D. Casanova D. Chem Rev. 2018 Aug 8;118(15):7164-7207. doi: 10.1021/acs.chemrev.7b00601. Epub 2018 Apr 12. Chem Rev. 2018. PMID: 29648797

5

Potential Use of Squarates and Croconates as Singlet Fission Sensitizers.

López-Carballeira D, Casanova D, Ruipérez F. López-Carballeira D, et al. Among authors: casanova d. Chemphyschem. 2018 Sep 5;19(17):2224-2233. doi: 10.1002/cphc.201800329. Epub 2018 Jun 14. Chemphyschem. 2018. PMID: 29790641

6

Photophysics of Molecular Aggregates from Excited State Diabatization.

Carreras A, Uranga-Barandiaran O, Castet F, Casanova D. Carreras A, et al. Among authors: casanova d. J Chem Theory Comput. 2019 Apr 9;15(4):2320-2330. doi: 10.1021/acs.jctc.9b00019. Epub 2019 Mar 19. J Chem Theory Comput. 2019. PMID: 30844271

7

Singlet fission in spiroconjugated dimers.

Sandoval-Salinas ME, Carreras A, Casado J, Casanova D. Sandoval-Salinas ME, et al. Among authors: casanova d. J Chem Phys. 2019 May 28;150(20):204306. doi: 10.1063/1.5097048. J Chem Phys. 2019. PMID: 31153213

8

Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies.

Postils V, Ruipérez F, Casanova D. Postils V, et al. Among authors: casanova d. J Chem Theory Comput. 2021 Sep 14;17(9):5825-5838. doi: 10.1021/acs.jctc.1c00544. Epub 2021 Aug 15. J Chem Theory Comput. 2021. PMID: 34517706

9

Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations.

Rodríguez-Jiménez JA, Carreras A, Casanova D. Rodríguez-Jiménez JA, et al. Among authors: casanova d. J Chem Theory Comput. 2024 Feb 13;20(3):1118-1129. doi: 10.1021/acs.jctc.3c01067. Epub 2024 Jan 16. J Chem Theory Comput. 2024. PMID: 38227943

10

Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene.

Diaz-Andres A, Tonnelé C, Casanova D. Diaz-Andres A, et al. Among authors: casanova d. J Chem Theory Comput. 2024 May 28;20(10):4288-4297. doi: 10.1021/acs.jctc.4c00185. Epub 2024 May 14. J Chem Theory Comput. 2024. PMID: 38743825 Free PMC article.

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