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Items: 1 to 20 of 64

1.

First Observation of Photoinduced Mo-CN Bond Breakage Leading to Spin Triplet Trapping in Octacyanomolybdate.

Mathonière C, Qi X, Pillet S, de Graaf C, Bendeif EE, Guionneau P, Rouzières M, Marvaud V, Stefanczyk O, Magott M, Pinkowicz D.

Angew Chem Int Ed Engl. 2019 Dec 2. doi: 10.1002/anie.201914527. [Epub ahead of print]

PMID:
31793123
2.

Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer.

Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN, Chen W.

Phys Chem Chem Phys. 2019 Oct 7;21(37):21084-21093. doi: 10.1039/c9cp04392f. Epub 2019 Sep 17.

PMID:
31528957
3.

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42] q- ( q = 3, 5, 7, 11, and 13).

Solé-Daura A, Notario-Estévez A, Carbó JJ, Poblet JM, de Graaf C, Monakhov KY, López X.

Inorg Chem. 2019 Mar 18;58(6):3881-3894. doi: 10.1021/acs.inorgchem.8b03508. Epub 2019 Mar 4.

PMID:
30830759
4.

Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions.

Spivak M, López X, de Graaf C.

J Phys Chem A. 2019 Feb 28;123(8):1538-1547. doi: 10.1021/acs.jpca.8b10124. Epub 2019 Feb 13.

PMID:
30702886
5.

Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States.

Linnenberg O, Moors M, Notario-Estévez A, López X, de Graaf C, Peter S, Baeumer C, Waser R, Monakhov KY.

J Am Chem Soc. 2018 Dec 5;140(48):16635-16640. doi: 10.1021/jacs.8b08780. Epub 2018 Nov 27.

PMID:
30418764
6.

The magnetic fingerprint of dithiazolyl-based molecule magnets.

Francese T, Ribas-Arino J, Novoa JJ, Havenith RWA, Broer R, de Graaf C, Deumal M.

Phys Chem Chem Phys. 2018 Aug 8;20(31):20406-20416. doi: 10.1039/c8cp03173h.

PMID:
30042990
7.

Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach.

Notario-Estévez A, Kozłowski P, Linnenberg O, de Graaf C, López X, Monakhov KY.

Phys Chem Chem Phys. 2018 Jul 14;20(26):17847-17858. doi: 10.1039/c8cp02669f. Epub 2018 Jun 20.

PMID:
29923560
8.

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry.

Sousa C, Alías M, Domingo A, de Graaf C.

Chemistry. 2019 Jan 24;25(5):1152-1164. doi: 10.1002/chem.201801990. Epub 2018 Nov 19. Review.

PMID:
29882615
9.

U2@ I h(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene.

Zhang X, Wang Y, Morales-Martínez R, Zhong J, de Graaf C, Rodríguez-Fortea A, Poblet JM, Echegoyen L, Feng L, Chen N.

J Am Chem Soc. 2018 Mar 21;140(11):3907-3915. doi: 10.1021/jacs.7b10865. Epub 2018 Feb 12.

PMID:
29376388
10.

Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)-polypyridyl complexes.

Sousa C, Llunell M, Domingo A, de Graaf C.

Phys Chem Chem Phys. 2018 Jan 24;20(4):2351-2355. doi: 10.1039/c7cp08098k.

PMID:
29303522
11.

Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes.

Alcover-Fortuny G, Wu J, Caballol R, de Graaf C.

J Phys Chem A. 2018 Feb 1;122(4):1114-1123. doi: 10.1021/acs.jpca.7b11422. Epub 2018 Jan 17.

PMID:
29272128
12.

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2.

Sousa C, de Graaf C, Rudavskyi A, Broer R.

J Phys Chem A. 2017 Dec 28;121(51):9720-9727. doi: 10.1021/acs.jpca.7b10687. Epub 2017 Dec 15.

PMID:
29190099
13.

Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization.

Casellas J, Alcover-Fortuny G, de Graaf C, Reguero M.

Materials (Basel). 2017 Nov 23;10(12). pii: E1342. doi: 10.3390/ma10121342.

14.

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems.

Sousa C, Domingo A, de Graaf C.

Chemistry. 2018 Apr 6;24(20):5146-5152. doi: 10.1002/chem.201704854. Epub 2017 Dec 14.

PMID:
29143986
15.

Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster.

Kozłowski P, Notario-Estévez A, de Graaf C, López X, Yu Monakhov K.

Phys Chem Chem Phys. 2017 Nov 15;19(44):29767-29771. doi: 10.1039/c7cp06390c.

PMID:
29087415
16.

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium.

Spivak M, Vogiatzis KD, Cramer CJ, Graaf C, Gagliardi L.

J Phys Chem A. 2017 Mar 2;121(8):1726-1733. doi: 10.1021/acs.jpca.6b10933. Epub 2017 Feb 20.

PMID:
28128563
17.

Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study.

Arcisauskaite V, Fijan D, Spivak M, Graaf Cd, McGrady JE.

Phys Chem Chem Phys. 2016 Sep 14;18(34):24006-14. doi: 10.1039/c6cp03534e. Epub 2016 Aug 15.

PMID:
27524177
18.

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes.

Alcover-Fortuny G, Caballol R, Pierloot K, de Graaf C.

Inorg Chem. 2016 Jun 6;55(11):5274-80. doi: 10.1021/acs.inorgchem.6b00194. Epub 2016 May 10.

PMID:
27163862
19.

TD-DFT study of the light-induced spin crossover of Fe(III) complexes.

Saureu S, de Graaf C.

Phys Chem Chem Phys. 2016 Jan 14;18(2):1233-44. doi: 10.1039/c5cp06620d. Epub 2015 Dec 14.

PMID:
26660866
20.

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.

J Chem Theory Comput. 2015 Feb 10;11(2):550-9. doi: 10.1021/ct5010005.

PMID:
26580912

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