Jacquemin D - Search Results

1

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

Guido CA, Jacquemin D, Adamo C, Mennucci B. Guido CA, et al. Among authors: jacquemin d. J Chem Theory Comput. 2015 Dec 8;11(12):5782-90. doi: 10.1021/acs.jctc.5b00679. Epub 2015 Nov 6. J Chem Theory Comput. 2015. PMID: 26642990

2

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.

Jacquemin D, Femenias A, Chermette H, Ciofini I, Adamo C, André JM, Perpète EA. Jacquemin D, et al. J Phys Chem A. 2006 May 4;110(17):5952-9. doi: 10.1021/jp060541w. J Phys Chem A. 2006. PMID: 16640395

3

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.

Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I, Adamo C. Jacquemin D, et al. J Chem Phys. 2006 Oct 28;125(16):164324. doi: 10.1063/1.2361290. J Chem Phys. 2006. PMID: 17092090

4

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. Jacquemin D, et al. J Chem Phys. 2007 Apr 14;126(14):144105. doi: 10.1063/1.2715573. J Chem Phys. 2007. PMID: 17444699

5

First hyperpolarizability of polymethineimine with long-range corrected functionals.

Jacquemin D, Perpète EA, Medved' M, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. Jacquemin D, et al. J Chem Phys. 2007 May 21;126(19):191108. doi: 10.1063/1.2741246. J Chem Phys. 2007. PMID: 17523788

6

Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.

Jacquemin D, Perpète EA, Vydrov OA, Scuseria GE, Adamo C. Jacquemin D, et al. J Chem Phys. 2007 Sep 7;127(9):094102. doi: 10.1063/1.2770700. J Chem Phys. 2007. PMID: 17824727

7

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.

Jacquemin D, Perpéte EA, Ciofini I, Adamo C. Jacquemin D, et al. J Comput Chem. 2008 Apr 30;29(6):921-5. doi: 10.1002/jcc.20849. J Comput Chem. 2008. PMID: 17963222

8

Fast and reliable theoretical determination of pKa* for photoacids.

Jacquemin D, Perpète EA, Ciofini I, Adamo C. Jacquemin D, et al. J Phys Chem A. 2008 Feb 7;112(5):794-6. doi: 10.1021/jp7105814. Epub 2008 Jan 16. J Phys Chem A. 2008. PMID: 18197651

9

Accurate simulation of optical properties in dyes.

Jacquemin D, Perpète EA, Ciofini I, Adamo C. Jacquemin D, et al. Acc Chem Res. 2009 Feb 17;42(2):326-34. doi: 10.1021/ar800163d. Acc Chem Res. 2009. PMID: 19113946

10

Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment.

Jacquemin D, Perpète EA, Laurent AD, Assfeld X, Adamo C. Jacquemin D, et al. Phys Chem Chem Phys. 2009 Feb 28;11(8):1258-62. doi: 10.1039/b817720a. Epub 2009 Jan 12. Phys Chem Chem Phys. 2009. PMID: 19209370

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