Adamo C - Search Results

1

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. Among authors: adamo c. J Chem Phys. 2007 Apr 14;126(14):144105. doi: 10.1063/1.2715573. J Chem Phys. 2007. PMID: 17444699

2

Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.

Adamo C, Heitzmann M, Meilleur F, Rega N, Scalmani G, Grand A, Cadet J, Barone V. Adamo C, et al. J Am Chem Soc. 2001 Jul 25;123(29):7113-7. doi: 10.1021/ja004284z. J Am Chem Soc. 2001. PMID: 11459491

3

Performance of the tau-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators.

Ciofini I, Illas F, Adamo C. Ciofini I, et al. Among authors: adamo c. J Chem Phys. 2004 Feb 22;120(8):3811-6. doi: 10.1063/1.1642592. J Chem Phys. 2004. PMID: 15268545

4

Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory.

Ciofini I, Adamo C, Chermette H. Ciofini I, et al. Among authors: adamo c. J Chem Phys. 2005 Sep 22;123(12):121102. doi: 10.1063/1.2047447. J Chem Phys. 2005. PMID: 16397946

5

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. Among authors: adamo c. J Phys Chem A. 2006 May 4;110(17):5952-9. doi: 10.1021/jp060541w. J Phys Chem A. 2006. PMID: 16640395

6

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. Among authors: adamo c. J Chem Phys. 2006 Oct 28;125(16):164324. doi: 10.1063/1.2361290. J Chem Phys. 2006. PMID: 17092090

7

Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.

Labat F, Baranek P, Domain C, Minot C, Adamo C. Labat F, et al. Among authors: adamo c. J Chem Phys. 2007 Apr 21;126(15):154703. doi: 10.1063/1.2717168. J Chem Phys. 2007. PMID: 17461655

8

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. Among authors: adamo c. J Chem Phys. 2007 May 21;126(19):191108. doi: 10.1063/1.2741246. J Chem Phys. 2007. PMID: 17523788

9

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. Among authors: adamo c. J Chem Phys. 2007 Sep 7;127(9):094102. doi: 10.1063/1.2770700. J Chem Phys. 2007. PMID: 17824727

10

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. Among authors: adamo c. J Comput Chem. 2008 Apr 30;29(6):921-5. doi: 10.1002/jcc.20849. J Comput Chem. 2008. PMID: 17963222

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