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51

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

52

The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel-based reaction potentials

Claude Daul, Annick Goursot, Pierre-Yves Morgantini, Jacques Weber

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 1.08 MB

english, 1990

53

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

54

The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques

Jacques Weber, Peter Fluekiger, Pierre-Yves Morgantini, Olivier Schaad, Annick Goursot, Claude Daul

Journal:

Journal of Computer-Aided Molecular Design

Year:

1988

Language:

english

File:

PDF, 5.34 MB

english, 1988

55

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

56

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

57

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

58

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

59

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

60

Flash electrolysis: Double layer charging and second order kinetics

W. John Albery, F. Stephen Fisher, Claude A.E. Daul

Journal:

Journal of Electroanalytical Chemistry and Interfacial Electrochemistry

Year:

1981

Language:

english

File:

PDF, 457 KB

english, 1981

61

[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

62

[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

63

Electron-Structure Calculations and Bond Order Analysis Using Density Functional Theory of Cationic Dinuclear Arene Ruthenium Complexes

Fowe, Emmanuel Penka, Therrien, Bruno, Süss-Fink, Georg, Daul, Claude

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 202 KB

english, 2008

64

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Harry Ramanantoanina, Maja Gruden-Pavlovic, Matija Zlatar, Claude Daul

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 973 KB

english, 2012

65

The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory

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

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 212 KB

english, 2012

66

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

67

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

68

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

Gruden-Pavlović, Maja, García-Fernández, Pablo, Andjelković, Ljubica, Daul, Claude, Zlatar, Matija

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

69

Jahn–Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

Muya, Jules Tshishimbi, Ramanantoanina, Harry, Daul, Claude, Nguyen, Minh Tho, Gopakumar, G., Ceulemans, Arnout

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 731 KB

english, 2013

70

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

71

[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

72

Spherical aromaticity of Jahn–Teller active fullerene ions

PeriÄ, Marko, AndjelkoviÄ, Ljubica, Zlatar, Matija, NikoliÄ, Aleksandar S., Daul, Claude, Gruden-PavloviÄ, Maja

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2013

Language:

english

File:

PDF, 481 KB

english, 2013

73

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

74

Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites

Zbiri, Mohamed, Daul, Claude A., Wesolowski, Tomasz A.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 94 KB

english, 2006

75

A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f−f Transitions

Petit, Laurence, Borel, Alain, Daul, Claude, Maldivi, Pascale, Adamo, Carlo

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 79 KB

english, 2006

76

Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

Ramanantoanina, Harry, Urland, Werner, Cimpoesu, Fanica, Daul, Claude

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.95 MB

english, 2013

77

Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3−(X=Cl−, Br−)

Khalid Bellafrouh, Claude Daul, Hans U. Güdel…

Journal:

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

Year:

1995

Language:

english

File:

PDF, 528 KB

english, 1995

78

Benzo[1,2-b:4,5-b′]difuran-based sensitizers for dye-sensitized solar cells

Li, Hui, Yi, Chenyi, Moussi, Sofiane, Liu, Shi-Xia, Daul, Claude, Grätzel, Michael, Decurtins, Silvio

Journal:

Year:

2013

Language:

english

File:

PDF, 409 KB

english, 2013

79

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

80

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

81

A Density Functional Study of the MLCT States of [Ru(bpy)3]2+ in D3 Symmetry

Daul, Claude, Baerends, Evert J., Vernooijs, Pieter

Journal:

Inorganic Chemistry

Year:

1994

Language:

english

File:

PDF, 683 KB

english, 1994

82

A DFT Study of the Electronic Spectrum of the α -Keggin Anion [Co II W 12 O 40 ] 6-

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

Journal:

Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

83

Charge Distribution in Bis-Dioxolene Radical Metal Complexes. Synthesis and DFT Characterization of Dinuclear Co(III) and Cr(III) Complexes with a Mixed-Valent, S = 1 / 2 Semiquinone-Catecholate Ligand

Bencini, Alessandro, Daul, Claude A., Dei, Andrea, Mariotti, Fabio, Lee, Hyoyoung, Shultz, David A., Sorace, Lorenzo

Journal:

Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 262 KB

english, 2001

84

DFT-Based Studies on the Jahn−Teller Effect in 3d Hexacyanometalates with Orbitally Degenerate Ground States

Atanasov, Mihial, Comba, Peter, Daul, Claude A., Hauser, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 342 KB

english, 2007

85

Combined Ligand Field and Density Functional Theory Analysis of the Magnetic Anisotropy in Oligonuclear Complexes Based on Fe III −CN−M II Exchange-Coupled Pairs

Atanasov, Mihail, Comba, Peter, Daul, Claude A.

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 686 KB

english, 2008

86

Excited states of titanium(2+): sharp-band and broad-band near-infrared luminescence from titanium(2+) in magnesium chloride and magnesium bromide

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

Journal:

Journal of the American Chemical Society

Year:

1988

Language:

english

File:

PDF, 944 KB

english, 1988

87

Optical spectroscopic and structural properties of vanadium(3+)-doped fluoride, chloride, and bromide elpasolite lattices

Reber, Christian, Guedel, Hans U., Meyer, Gerd, Schleid, Thomas, Daul, Claude A.

Journal:

Inorganic Chemistry

Year:

1989

Language:

english

File:

PDF, 1.29 MB

english, 1989

88

Investigating the M[sup ∗]He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: Density functional approach

Zbiri, Mohamed, Daul, Claude

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 239 KB

english, 2004

89

A density functional investigation of the ground- and excited-state properties of ruthenocene

Daul, Claude, Güdel, Hans-Ulrich, Weber, Jacques

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 687 KB

english, 1993

90

Calculation of the 4f1→4f05d1 transitions in Ce3+-doped systems by Ligand Field Density Functional Theory

Ramanantoanina, Harry, Urland, Werner, García-Fuente, Amador, Cimpoesu, Fanica, Daul, Claude

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 460 KB

english, 2013

91

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

92

Density functional theory study of the Jahn-Teller effect in cobaltocene

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Penka Fowe, Emmanuel, Daul, Claude A.

Journal:

Pure & Applied Chemistry

Year:

2009

Language:

english

File:

PDF, 417 KB

english, 2009

93

The angular overlap model extended for two-open-shell f and d electrons

Ramanantoanina, Harry, Urland, Werner, Cimpoesu, Fanica, Daul, Claude

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.63 MB

english, 2014

94

Ligand Field Theory: An ever-modern theory

Journal:

Journal of Physics Conference Series

Year:

2013

Language:

english

File:

PDF, 4.25 MB

english, 2013

95

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

96

Relativistic calculation of the electronic structure and related properties of hexachloroiridate(2-)

Goursot, Annick, Chermette, Henry, Daul, Claude

Journal:

Inorganic Chemistry

Year:

1984

Language:

english

File:

PDF, 1.23 MB

english, 1984

97

A Density Functional Approach to the Jahn−Teller Effect of [Cu(en) 3 ] 2+ as a Model for a Macrobicyclic Cage Complex of Copper(II)

Kundu, Tapan Kumar, Bruyndonckx, Raf, Daul, Claude, Manoharan, Periakaruppan T.

Journal:

Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 69 KB

english, 1999

98

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe 2 (OH) 3 (tmtacn) 2 ] 2+

Barone, Vincenzo, Bencini, Alessandro, Ciofini, Ilaria, Daul, Claude A., Totti, Federico

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 293 KB

english, 1998

99

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

100

Structure and Magnetic Properties of Oxoverdazyl Radicals and Biradicals by an Integrated Computational Approach

Barone, Vincenzo, Bencini, Alessandro, Ciofini, Ilaria, Daul, Claude

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 131 KB

english, 1999