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1

DFT calculations of molecular magnetic properties of coordination compounds

Ilaria Ciofini, Claude A. Daul

Journal:

Coordination Chemistry Reviews

Year:

2003

Language:

english

File:

PDF, 642 KB

english, 2003

2

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals

Mohamed Zbiri, Mihail Atanasov, Claude Daul, Juan Maria Garcia-Lastra, Tomasz A. Wesolowski

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 338 KB

english, 2004

3

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect Volume 23 ||

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 11.83 MB

english, 2012

4

Density Functional Theory for the Study of the Multimode Jahn-Teller Effect

Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude

Journal:

CHIMIA International Journal for Chemistry

Year:

2010

Language:

english

File:

PDF, 144 KB

english, 2010

5

DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

Perić, Marko, Andjelković, Ljubica, Zlatar, Matija, Daul, Claude, Gruden-Pavlović, Maja

Journal:

Year:

2014

Language:

english

File:

PDF, 3.88 MB

english, 2014

6

Improved coupled perturbed Hartree–Fock and Kohn–Sham convergence acceleration

Valéry Weber, Claude Daul

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

7

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect || Vibronic Approach to the Cooperative Spin Transitions in Crystals Based on Cyano-Bridged Pentanuclear M2Fe3 (M=Co, Os) Clusters

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 420 KB

english, 2012

8

Geometry of Coordinatively Unsaturated Two-Legged Piano Stool Complexes with 16 Valence Electrons: A Theoretical Study †

Ward, Thomas R., Schafer, Olivier, Daul, Claude, Hofmann, Peter

Journal:

Organometallics

Year:

1997

Language:

english

File:

PDF, 288 KB

english, 1997

9

A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects

David De Corte, Carl-Wilhelm Schläpfer, Claude Daul

Journal:

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

Year:

2000

Language:

english

File:

PDF, 193 KB

english, 2000

10

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect Volume 23 || Group-Theoretical Treatment of Pseudo-Jahn-Teller Systems

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 564 KB

english, 2012

11

Density functional theory applied to the excited states of coordination compounds

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 535 KB

english, 1994

12

A Nonempirical Approach to Ground-State Jahn−Teller Distortion: Case Study of VCl 4†

Bruyndonckx, Raf, Daul, Claude, Manoharan, P. T., Deiss, Eric

Journal:

Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 172 KB

english, 1997

13

Electronic structure and magnetic properties of lanthanide 3+ cations

Kurzen, Helena, Bovigny, Laura, Bulloni, Claudio, Daul, Claude

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 619 KB

english, 2013

14

DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

Maja Gruden-Pavlović, Matija Zlatar, Carl-Wilhelm Schläpfer, Claude Daul

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 514 KB

english, 2010

15

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect Volume 23 || Vibronic Transitions to a State with Jahn-Teller Effect: Contribution of Phonons

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 342 KB

english, 2012

16

ChemInform Abstract: A DFT Study of the Electronic Spectrum of the α-Keggin Anion [CoIIW12O40]6-.

Joan Miquel Maestre, Xavier Lopez, Carles Bo, Joseph-M. Poblet, Claude Daul

Journal:

Year:

2002

File:

PDF, 33 KB

2002

17

On exchange coupling and bonding in the Gd 2 @C 80 and Gd 2 @C 79 N endohedral dimetallo-fullerenes

Cimpoesu, Fanica, Frecus, Bogdan, Oprea, Corneliu I., Ramanantoanina, Harry, Urland, Werner, Daul, Claude

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

18

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect Volume 23 || Dynamic and Static Jahn-Teller Effect in Impurities: Determination of the Tunneling Splitting

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 785 KB

english, 2012

19

Zeeman effects in the NIR luminescence of Ti2+-doped MgCl2

Stuart M. Jacobsen, Hans U. Güdel, Claude A. Daul

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 273 KB

english, 1989

20

Molecular-Graphics Modelling of the Acid Strength in Zeolites: Influence of the Aluminium Distribution in Offretite

Annick Goursot, François Fajula, François Figueras, Claude Daul, Jacques Weber

Journal:

Helvetica Chimica Acta

Year:

1990

Language:

english

File:

PDF, 646 KB

english, 1990

21

The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)

Mihail Atanasov, Evert Jan Baerends, Pio Baettig, Raf Bruyndonckx, Claude Daul, Cédrick Rauzy, Mohamed Zbiri

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 432 KB

english, 2004

22

Polarizable continuum model for lithium interface transitions between a liquid electrolyte and an intercalation electrode

Michail Atanasov, Claude Daul, Jean-Luc Barras, Lubomir Benco, Erich Deiss

Journal:

Solid State Ionics

Year:

1999

Language:

english

File:

PDF, 152 KB

english, 1999

23

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Mihail Atanasov, Claude A. Daul, E. Penka Fowe

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2005

Language:

english

File:

PDF, 1.12 MB

english, 2005

24

Phototriggered Linkage Isomerization in Ruthenium−Dimethylsulfoxyde Complexes: Insights from Theory

Ciofini, Ilaria, Daul, Claude A., Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 153 KB

english, 2003

25

Modeling of the hydration sphere of gadolinium(III) ion using density functional theory

Olivier Schafer, Claude Daul

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 230 KB

english, 1997

26

A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins

Mihail Atanasov, Claude A. Daul, Marie-Madeleine Rohmer, Tamilmani Venkatachalam

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 343 KB

english, 2006

27

Evaluation of two-electron integrals including the factors r12kexp(−γr212) over Cartesian Gaussian functions

Valéry Weber, Claude Daul

Journal:

Computer Physics Communications

Year:

2004

Language:

english

File:

PDF, 229 KB

english, 2004

28

The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO4 compound: total-energy calculations

Messekine, Souad, Sahnoun, Mohammed, Driz, Mohamed, Daul, Claude

Journal:

Zeitschrift für Kristallographie

Year:

2010

Language:

english

File:

PDF, 881 KB

english, 2010

29

Ground and Excited State Properties and Vibronic Coupling Analysis of the Creutz−Taube Ion, [(NH 3 ) 5 Ru-pyrazine-Ru(NH 3 ) 5 ] 5+ , Using DFT

Bencini, Alessandro, Ciofini, Ilaria, Daul, Claude A., Ferretti, Alessandro

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 120 KB

english, 1999

30

Experimental and Theoretical Studies of the Site Exchanges in Rh 4 (CO) 12 and IrRh 3 (CO) 12

Besançon, Katya, Laurenczy, Gábor, Lumini, Tito, Roulet, Raymond, Bruyndonckx, Raf, Daul, Claude

Journal:

Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 162 KB

english, 1998

31

Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory

Daul, Claude A.

Journal:

CHIMIA International Journal for Chemistry

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

32

Theoretical modelling of photoactive molecular systems: insights using the Density Functional Theory

Ilaria Ciofini, Philippe P. Lainé, Fethi Bedioui, Claude A. Daul, Carlo Adamo

Journal:

Comptes Rendus Chimie

Year:

2006

File:

PDF, 342 KB

2006

33

Electronic structure and interpretation of the EPR parameters of the hexaaquaruthenium(3+) and hexaammineruthenium(3+) ions

Daul, Claude, Goursot, Annick

Journal:

Inorganic Chemistry

Year:

1985

Language:

english

File:

PDF, 589 KB

english, 1985

34

Gaseous complexes of cobalt dichloride with pyridine

Daul, Claude, Emmenegger, Franzpeter, Mlinar, Michael, Piccand, Michel

Journal:

Inorganic Chemistry

Year:

1993

Language:

english

File:

PDF, 414 KB

english, 1993

35

Ground State and Excited Stated Properties of Hexaamminechromium(III) Ion: A Density Functional Study

Doclo, Karel, De Corte, David, Daul, Claude, Güdel, Hans-Ueli

Journal:

Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 176 KB

english, 1998

36

ChemInform Abstract: Theoretical Study of the Intercalation of Li into TiO2 Structures.

Lubomir Benco, Jean-Luc Barras, Claude Auguste Daul, Erich Deiss

Journal:

Year:

1999

File:

PDF, 28 KB

1999

37

Multiplets of free d- and f-metal ions: A systematic DFT study

Alain Borel, Claude A. Daul

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 237 KB

english, 2006

38

Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

Amar Saal, Claude August Daul, Thibaut Jarrosson, Ourida Ouamerali

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 427 KB

english, 2009

39

Electronic fine structure calculation of [Gd(DOTA)(H2O)]– using LF-DFT: The zero field splitting

Florian Senn, Lothar Helm, Alain Borel, Claude A. Daul

Journal:

Comptes Rendus Chimie

Year:

2012

Language:

english

File:

PDF, 232 KB

english, 2012

40

[Progress in Theoretical Chemistry and Physics] Vibronic Interactions and the Jahn-Teller Effect Volume 23 || Spectroscopic Detection of Hopping Induced Mixed Valence of Ti and Sc in GdSc1-xTixO3 for x Greater than Percolation Threshold of 0.16

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W.

Year:

2012

Language:

english

File:

PDF, 826 KB

english, 2012

41

Photon cascade emission in Pr3+ doped fluorides with CaF2 structure: Application of a model for its prediction

Herden, Benjamin, García-Fuente, Amador, Ramanantoanina, Harry, Jüstel, Thomas, Daul, Claude, Urland, Werner

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

42

A new method for the description of ligand field states based on multiple scattering X α results : application to CrCl 4

Weber, Jacques, Daul, Claude

Journal:

Molecular Physics

Year:

1980

Language:

english

File:

PDF, 709 KB

english, 1980

43

Asymmetric μ2-1,1-azido bridged copper(II) complex: Synthesis, X-ray structure, magnetic study and DFT calculations

Mohamed Zbiri, Sandip Saha, Chandan Adhikary, Siddhartha Chaudhuri, Claude Daul, Subratanath Koner

Journal:

Inorganica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

44

Preparation and characterization of 3-(4,5-ethylenedithio-1,3-dithiol-2-ylidene)naphthopyranone: a luminescent redox-active donor–acceptor compound

Stefan Dolder, Shi-Xia Liu, Xavier Guégano, Mihail Atanasov, Claude A. Daul, Claudia Leiggener, Andreas Hauser, Antonia Neels, Silvio Decurtins

Journal:

Year:

2006

Language:

english

File:

PDF, 373 KB

english, 2006

45

Calculation of spin-orbit coupling within the LFDFT: Applications to [NiX4]2− (XF−, Cl−, Br−, I−)

Mihail Atanasov, Cédrick Rauzy, Pio Baettig, Claude Daul

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 241 KB

english, 2005

46

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the59Co shielding tensor using LF-DFT

Florian Senn, Matija Zlatar, Maja Gruden-Pavlovic, Claude Daul

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2011

Language:

english

File:

PDF, 372 KB

english, 2011

47

First Principles Search for Multiferroism in BiCrO3

Hill, Nicola A., Bättig, Pio, Daul, Claude

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 184 KB

english, 2002

48

Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes

Bencini, Alessandro, Totti, Federico, Daul, Claude A., Doclo, Karel, Fantucci, Piercarlo, Barone, Vincenzo

Journal:

Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 334 KB

english, 1997

49

A model for the interpretation of the absorption and circular dichroism spectra of tris(di-imine) complexes of iron(II) and ruthenium(II)

Daul, Claude, Schlaepfer, Carl Wilhelm

Journal:

Journal of the Chemical Society Dalton Transactions

Year:

1988

Language:

english

File:

PDF, 781 KB

english, 1988

50

Photoluminescence properties of Yb 2+ ions doped in the perovskites CsCaX 3 and CsSrX 3 (X = Cl, Br, I) - A comparative study

Suta, Markus, Urland, Werner, Daul, Claude, Wickleder, Claudia

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

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