Mennucci B - Search Results

1

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT.

Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D. Charaf-Eddin A, et al. Among authors: mennucci b. J Chem Theory Comput. 2013 Jun 11;9(6):2749-60. doi: 10.1021/ct4000795. Epub 2013 May 16. J Chem Theory Comput. 2013. PMID: 26583866

2

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory.

Guido CA, Mennucci B, Jacquemin D, Adamo C. Guido CA, et al. Among authors: mennucci b. Phys Chem Chem Phys. 2010 Jul 28;12(28):8016-23. doi: 10.1039/b927489h. Epub 2010 Jun 3. Phys Chem Chem Phys. 2010. PMID: 20520913

3

On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.

Guido CA, Jacquemin D, Adamo C, Mennucci B. Guido CA, et al. Among authors: mennucci b. J Phys Chem A. 2010 Dec 30;114(51):13402-10. doi: 10.1021/jp109218z. Epub 2010 Dec 2. J Phys Chem A. 2010. PMID: 21126028

4

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments.

Jacquemin D, Mennucci B, Adamo C. Jacquemin D, et al. Among authors: mennucci b. Phys Chem Chem Phys. 2011 Oct 14;13(38):16987-98. doi: 10.1039/c1cp22144b. Epub 2011 Aug 31. Phys Chem Chem Phys. 2011. PMID: 21881657

5

Solvent effects on cyanine derivatives: a PCM investigation.

Jacquemin D, Chibani S, Le Guennic B, Mennucci B. Jacquemin D, et al. Among authors: mennucci b. J Phys Chem A. 2014 Jul 17;118(28):5343-8. doi: 10.1021/jp504591t. Epub 2014 Jul 7. J Phys Chem A. 2014. PMID: 24959873

6

Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model.

Budzák S, Medved M, Mennucci B, Jacquemin D. Budzák S, et al. Among authors: mennucci b. J Phys Chem A. 2014 Jul 31;118(30):5652-6. doi: 10.1021/jp5057623. Epub 2014 Jul 23. J Phys Chem A. 2014. PMID: 25014651

7

Full cLR-PCM calculations of the solvatochromic effects on emission energies.

Chibani S, Budzák Š, Medved' M, Mennucci B, Jacquemin D. Chibani S, et al. Among authors: mennucci b. Phys Chem Chem Phys. 2014 Dec 21;16(47):26024-9. doi: 10.1039/c4cp03919j. Epub 2014 Oct 31. Phys Chem Chem Phys. 2014. PMID: 25358902

8

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation.

Andreussi O, Knecht S, Marian CM, Kongsted J, Mennucci B. Andreussi O, et al. Among authors: mennucci b. J Chem Theory Comput. 2015 Feb 10;11(2):655-66. doi: 10.1021/ct5011246. Epub 2015 Jan 29. J Chem Theory Comput. 2015. PMID: 26579601

9

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model.

Mennucci B, Scalmani G, Jacquemin D. Mennucci B, et al. J Chem Theory Comput. 2015 Mar 10;11(3):847-50. doi: 10.1021/acs.jctc.5b00108. J Chem Theory Comput. 2015. PMID: 26579738

10

Optical Signatures of OBO Fluorophores: A Theoretical Analysis.

Chibani S, Charaf-Eddin A, Mennucci B, Le Guennic B, Jacquemin D. Chibani S, et al. Among authors: mennucci b. J Chem Theory Comput. 2014 Feb 11;10(2):805-15. doi: 10.1021/ct4009848. J Chem Theory Comput. 2014. PMID: 26580054

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