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1

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+ Complex

Coen de Graaf, Carmen Sousa

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 282 KB

english, 2010

2

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

Malrieu, Jean Paul, Caballol, Rosa, Calzado, Carmen J., de Graaf, Coen, Guihéry, Nathalie

Journal:

Chemical Reviews

Year:

2014

Language:

english

File:

PDF, 7.61 MB

english, 2014

3

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

Coen De Graaf, Carmen Sousa

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 285 KB

english, 2011

4

Methods for describing open-shell systems: Following the trail of Rosa Caballol's research

de Graaf, Coen, Reguero, Mar

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 707 KB

english, 2014

5

[Theoretical Chemistry and Computational Modelling] Magnetic Interactions in Molecules and Solids || Towards a Quantitative Understanding

de Graaf, Coen, Broer, Ria

Year:

2016

Language:

english

File:

PDF, 997 KB

english, 2016

6

Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions

Alcover-Fortuny, Gerard, de Graaf, Coen, Caballol, Rosa

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.94 MB

english, 2015

7

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

Mathonière, Corine, Qi, Xinghui, Pillet, Sébastien, de Graaf, Coen, Bendeif, El-Eulmi, Guionneau, Philippe, Rouzières, Mathieu, Marvaud, Valérie, Stefanczyk, Olaf, Magott, Michał, Pinkowicz, Dawid

Journal:

Angewandte Chemie

Year:

2019

File:

PDF, 1.18 MB

2019

8

Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

Jesús Cabrero, Coen de Graaf, Esther Bordas, Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 182 KB

english, 2003

9

Electronic Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M3N@C2n (M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96)

Ramón Valencia, Antonio Rodríguez-Fortea, Anna Clotet, Coen de Graaf, Manuel N. Chaur, Luis Echegoyen, Josep M. Poblet

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 622 KB

english, 2009

10

ChemInform Abstract: Magnetic Coupling in Biradicals, Binuclear Complexes and Wide-Gap Insulators. A Survey of ab initio Wave Function and Density Functional Theory Approaches

Francesc Illas, Iberio de P. R. Moreira, Coen De Graaf, Vincenzo Barone

Journal:

Year:

2000

File:

PDF, 26 KB

2000

11

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

Núria Queralt, David Taratiel, Coen de Graaf, Rosa Caballol, Renzo Cimiraglia, Celestino Angeli

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 232 KB

english, 2008

12

Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective

Mikaël Kepenekian, Vincent Robert, Boris Le Guennic, Coen De Graaf

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 224 KB

english, 2009

13

Toward a variational treatment of the magnetic coupling between centers with elevated spin moments

Esther Bordas, Rosa Caballol, Coen de Graaf, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 712 KB

english, 2005

14

Theoretical study of the magnetic exchange interaction in catena-μ-Tris[oxalato(2-)-O1,O2;O3,O4]-dicopper complex with interlocked helical chains

Igor Negodaev, Núria Queralt, Rosa Caballol, Coen de Graaf

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 789 KB

english, 2011

15

Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5−

Antonio Rodríguez-Fortea, Coen de Graaf, Josep M. Poblet

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

16

Mid-gap excitations in Anderson polyoxometalates

Susana Romo, Coen de Graaf, Josep M. Poblet

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 242 KB

english, 2008

17

CASSCF study of the relation between the Fe charge and the Mössbauer isomer shift

Aymeric Sadoc, Ria Broer, Coen de Graaf

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 127 KB

english, 2008

18

Mononuclear and binuclear iron(III) complexes incorporating N4O3 coordinating heptadentate ligand: Synthesis, structure and magnetic properties

Reena Singh, Coen de Graaf, Enrique Colacio, Kajal Krishna Rajak

Journal:

Year:

2008

Language:

english

File:

PDF, 552 KB

english, 2008

19

Ab initio study of the magnetic coupling in oxalato-bridged dinuclear Ni(II) complexes

Esther Bordas, Rosa Caballol, Coen de Graaf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 214 KB

english, 2005

20

Magnetic coupling in oxalato-bridged hetero-bimetallic compounds: an ab initio study

David Taratiel, Jesús Cabrero, Coen de Graaf, Rosa Caballol

Journal:

Year:

2003

Language:

english

File:

PDF, 271 KB

english, 2003

21

Assessing the zero-field splitting in magnetic molecules by wave function-based methods

Coen de Graaf, Carmen Sousa

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 145 KB

english, 2006

22

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

Alex Domingo, Maria Àngels Carvajal, Coen de Graaf

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 184 KB

english, 2010

23

Prevalence of mental disorders and trends from 1996 to 2009. Results from the Netherlands Mental Health Survey and Incidence Study-2

Ron de Graaf, Margreet ten Have, Coen van Gool, Saskia van Dorsselaer

Journal:

Social Psychiatry and Psychiatric Epidemiology

Year:

2012

Language:

english

File:

PDF, 214 KB

english, 2012

24

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5and CaCu2O3

Esther Bordas, Coen de Graaf, Rosa Caballol, Carmen J. Calzado

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 296 KB

english, 2006

25

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

Coen de Graaf, Rosa Caballol, Susanna Romo, Josep M. Poblet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 384 KB

english, 2009

26

Analysis of the magnetic coupling in nitroxide organic biradicals

Carmen J. Calzado, Celestino Angeli, Coen de Graaf, Rosa Caballol

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 700 KB

english, 2011

27

Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

Francesc Illas, Ibério P. R. Moreira, Coen de Graaf, Vincenzo Barone

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 138 KB

english, 2000

28

Erratum to: High tie versus low tie in rectal surgery: comparison of anastomotic perfusion

Niels Komen, Juliette Slieker, Peter de Kort, J. H. W. de Wilt, Erwin van der Harst, Peter-Paul Coene, Martijn P. Gosselink, Geert Tetteroo, Eelco de Graaf, Ton van Beek, Rene den Toom, Wouter van Boc

Journal:

International Journal of Colorectal Disease

Year:

2011

File:

PDF, 48 KB

2011

29

High tie versus low tie in rectal surgery: comparison of anastomotic perfusion

Niels Komen, Juliette Slieker, Peter de Kort, J. H. W. de Wilt, Erwin van der Harst, Peter-Paul Coene, Martijn Gosselink, Geert Tetteroo, Eelco de Graaf, Ton van Beek, Rene den Toom, Wouter van Bockel

Journal:

International Journal of Colorectal Disease

Year:

2011

Language:

english

File:

PDF, 194 KB

english, 2011

30

Unexpected role of Madelung potential in monoplanar high-Tc cuprate superconductors

Francesc Illas, David Muñoz, Coen de Graaf, Ibério de P.R. Moreira

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 186 KB

english, 2003

31

Light-Induced Excited-State Spin Trapping in Tetrazole-Based Spin Crossover Systems

Ordejón, Belén, de Graaf, Coen, Sousa, Carmen

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 376 KB

english, 2008

32

The genetics of familial combined hyperlipidaemia

Brouwers, Martijn C. G. J., van Greevenbroek, Marleen M. J., Stehouwer, Coen D. A., de Graaf, Jacqueline, Stalenhoef, Anton F. H.

Journal:

Nature Reviews Endocrinology (formerly Nature Clinical Practice Endocrinology & Metabolism)

Year:

2012

Language:

english

File:

PDF, 323 KB

english, 2012

33

Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate

Maurice, Rémi, Sivalingam, Kanthen, Ganyushin, Dmitry, Guihéry, Nathalie, de Graaf, Coen, Neese, Frank

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 830 KB

english, 2011

34

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

Tabookht, Zahra, de Graaf, Coen, López, Xavier

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 441 KB

english, 2011

35

Microscopic origin of isotropic non-Heisenberg behavior in S=1 magnetic systems

Bastardis, Roland, Guihéry, Nathalie, de Graaf, Coen

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 113 KB

english, 2007

36

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud, Nadia Benamor

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

37

On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group

Igor Negodaev, Coen de Graaf, Rosa Caballol, V.V. Lukov

Journal:

Inorganica Chimica Acta

Year:

2011

Language:

english

File:

PDF, 558 KB

english, 2011

38

Ionization and excitation energies in CuCl and NiO within different embedding schemes

Coen de Graaf, Carmen Sousa, Ria Broer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 92 KB

english, 1998

39

Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

Ruiz, Eliseo, de Graaf, Coen, Alemany, Pere, Alvarez, Santiago

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

40

Density Functional Theory and ab Initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2(PW9O34)2]6-

Romo, Susanna, Fernández, Jorge A., Maestre, Joan Miquel, Keita, Bineta, Nadjo, Louis, de Graaf, Coen, Poblet, Josep M.

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 172 KB

english, 2007

41

Mechanoreceptor activity in the gills of the carp. II. Gill arch proprioceptors

Paul J.F. de Graaf, Coen M. Ballintijn

Journal:

Respiration Physiology

Year:

1987

Language:

english

File:

PDF, 732 KB

english, 1987

42

Mechanoreceptor activity in the gills of the carp. I. Gill filament and gill raker mechanoreceptors

Paul J.F. de Graaf, Coen M. Ballintijn, Frans W. Maes

Journal:

Respiration Physiology

Year:

1987

Language:

english

File:

PDF, 577 KB

english, 1987

43

Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Nuno A.G. Bandeira, Zahra Tabookht, Coen de Graaf, Xavier López

Journal:

Comptes Rendus Chimie

Year:

2012

Language:

english

File:

PDF, 435 KB

english, 2012

44

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

Maurice, Rémi, Bastardis, Roland, Graaf, Coen de, Suaud, Nicolas, Mallah, Talal, Guihéry, Nathalie

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 899 KB

english, 2009

45

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

de Graaf, Coen, López, Xavier, Ramos, José Luis, Poblet, Josep M.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.25 MB

english, 2010

46

Insights on the photomagnetism in copper octacyanomolybdates

Carvajal, Maria-Angels, Caballol, Rosa, de Graaf, Coen

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 2.71 MB

english, 2011

47

Origin of the Magnetic Anisotropy in Heptacoordinate Ni II and Co II Complexes

Ruamps, Renaud, Batchelor, Luke J., Maurice, Rémi, Gogoi, Nayanmoni, Jiménez-Lozano, Pablo, Guihéry, Nathalie, de Graaf, Coen, Barra, Anne-Laure, Sutter , Jean-Pascal, Mallah, Talal

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 975 KB

english, 2013

48

Role of charge transfer configurations in LaMnO[sub 3], CaMnO[sub 3], and CaFeO[sub 3]

Sadoc, Aymeric, Broer, Ria, de Graaf, Coen

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 634 KB

english, 2007

49

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

Angeli, Celestino, Calzado, Carmen J., de Graaf, Coen, Caballol, Rosa

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

50

Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials

Domingo, Alex, Vérot, Martin, Mota, Fernando, de Graaf, Coen, Novoa, Juan J., Robert, Vincent

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.74 MB

english, 2013

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