de Graaf C - Search Results

1

Electronic structure and redox properties of metal nitride endohedral fullerenes M(3)N@C(2n) (M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96).

Valencia R, Rodríguez-Fortea A, Clotet A, de Graaf C, Chaur MN, Echegoyen L, Poblet JM. Valencia R, et al. Among authors: de graaf c. Chemistry. 2009 Oct 19;15(41):10997-1009. doi: 10.1002/chem.200900728. Chemistry. 2009. PMID: 19760713

2

Role of the coordination of the azido bridge in the magnetic coupling of copper(II) binuclear complexes.

Cabrero J, de Graaf C, Bordas E, Caballol R, Malrieu JP. Cabrero J, et al. Among authors: de graaf c. Chemistry. 2003 May 23;9(10):2307-15. doi: 10.1002/chem.200204167. Chemistry. 2003. PMID: 12772305

3

Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-.

Romo S, Fernández JA, Maestre JM, Keita B, Nadjo L, de Graaf C, Poblet JM. Romo S, et al. Among authors: de graaf c. Inorg Chem. 2007 May 14;46(10):4022-7. doi: 10.1021/ic062030u. Epub 2007 Apr 21. Inorg Chem. 2007. PMID: 17447755

4

Polyoxometalates with internal cavities: redox activity, basicity, and cation encapsulation in [Xn+P5W30O110](15-n)- Preyssler complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+.

Fernandez JA, López X, Bo C, de Graaf C, Baerends EJ, Poblet JM. Fernandez JA, et al. Among authors: de graaf c. J Am Chem Soc. 2007 Oct 10;129(40):12244-53. doi: 10.1021/ja0737321. Epub 2007 Sep 14. J Am Chem Soc. 2007. PMID: 17854187

5

Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25- anion.

de Graaf C, López X, Ramos JL, Poblet JM. de Graaf C, et al. Phys Chem Chem Phys. 2010 Mar 20;12(11):2716-21. doi: 10.1039/b920442c. Epub 2010 Jan 27. Phys Chem Chem Phys. 2010. PMID: 20200749

6

Study of the light-induced spin crossover process of the [Fe(II)(bpy)3]2+ complex.

de Graaf C, Sousa C. de Graaf C, et al. Chemistry. 2010 Apr 19;16(15):4550-6. doi: 10.1002/chem.200903423. Epub 2010 Mar 12. Chemistry. 2010. PMID: 20229537

7

Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.

Sousa C, de Graaf C, Rudavskyi A, Broer R, Tatchen J, Etinski M, Marian CM. Sousa C, et al. Among authors: de graaf c. Chemistry. 2013 Dec 16;19(51):17541-51. doi: 10.1002/chem.201302992. Epub 2013 Nov 7. Chemistry. 2013. PMID: 24203780

8

Dicobalt-μ-oxo polyoxometalate compound, [(α(2)-P2W17O61Co)2O](14-): a potent species for water oxidation, C-H bond activation, and oxygen transfer.

Barats-Damatov D, Shimon LJ, Weiner L, Schreiber RE, Jiménez-Lozano P, Poblet JM, de Graaf C, Neumann R. Barats-Damatov D, et al. Among authors: de graaf c. Inorg Chem. 2014 Feb 3;53(3):1779-87. doi: 10.1021/ic402962c. Epub 2014 Jan 17. Inorg Chem. 2014. PMID: 24437566

9

Managing the computational chemistry big data problem: the ioChem-BD platform.

Álvarez-Moreno M, de Graaf C, López N, Maseras F, Poblet JM, Bo C. Álvarez-Moreno M, et al. Among authors: de graaf c. J Chem Inf Model. 2015 Jan 26;55(1):95-103. doi: 10.1021/ci500593j. Epub 2014 Dec 15. J Chem Inf Model. 2015. PMID: 25469626

10

Accuracy of embedded fragment calculation for evaluating electron interactions in mixed valence magnetic systems: study of 2e-reduced lindqvist polyoxometalates.

Suaud N, López X, Ben Amor N, Bandeira NA, de Graaf C, Poblet JM. Suaud N, et al. Among authors: de graaf c. J Chem Theory Comput. 2015 Feb 10;11(2):550-9. doi: 10.1021/ct5010005. J Chem Theory Comput. 2015. PMID: 26580912

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

512 results

Search Page

Filters