Publications by authors named "Claude Daul"

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Electronic Structure and Photoluminescence Properties of Eu(η-CH).
Harry Ramanantoanina, Lynda Merzoud, Jules Tshishimbi Muya, Henry Chermette, Claude Daul

J Phys Chem A· January 2020

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A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).
Harry Ramanantoanina, Claude Daul

Phys Chem Chem Phys· August 2017

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Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.
Harry Ramanantoanina, Claude Daul

J Mol Model· August 2017

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Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.
Harry Ramanantoanina, Goutam Kuri, Claude Daul, Johannes Bertsch

Phys Chem Chem Phys· July 2016

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Photoluminescence properties of Yb(2+) ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) - a comparative study.
Markus Suta, Werner Urland, Claude Daul, Claudia Wickleder

Phys Chem Chem Phys· May 2016

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Effect of Ca(2+) codoping on the Eu(2+) luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach.
Claudio Bulloni, Amador García-Fuente, Werner Urland, Claude Daul

Phys Chem Chem Phys· October 2015

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Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).
Harry Ramanantoanina, Fanica Cimpoesu, Christian Göttel, Mohammed Sahnoun, Benjamin Herden, Claude Daul

Inorg Chem· September 2015

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Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.
Harry Ramanantoanina, Werner Urland, Benjamin Herden, Fanica Cimpoesu, Claude Daul

Phys Chem Chem Phys· April 2015

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Magnetic anisotropy in "scorpionate" first-row transition-metal complexes: a theoretical investigation.
Marko Perić, Amador García-Fuente, Matija Zlatar, Claude Daul, Stepan Stepanović

Chemistry· February 2015

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Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).
Claude Daul

Chimia (Aarau)· September 2014

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Ligand field density functional theory for the prediction of future domestic lighting.
Harry Ramanantoanina, Werner Urland, Amador García-Fuente, Fanica Cimpoesu, Claude Daul

Phys Chem Chem Phys· July 2014

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The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene.
Fanica Cimpoesu, Nita Dragoe, Harry Ramanantoanina, Werner Urland, Claude Daul

Phys Chem Chem Phys· June 2014

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The angular overlap model extended for two-open-shell f and d electrons.
Harry Ramanantoanina, Werner Urland, Fanica Cimpoesu, Claude Daul

Phys Chem Chem Phys· June 2014

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Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.
Harry Ramanantoanina, Werner Urland, Fanica Cimpoesu, Claude Daul

Phys Chem Chem Phys· September 2013

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Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study.
Jules Tshishimbi Muya, Harry Ramanantoanina, Claude Daul, Minh Tho Nguyen, G Gopakumar

Phys Chem Chem Phys· February 2013

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General treatment of the multimode Jahn-Teller effect: study of fullerene cations.
Harry Ramanantoanina, Matija Zlatar, Pablo García-Fernández, Claude Daul, Maja Gruden-Pavlović

Phys Chem Chem Phys· January 2013

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Treatment of the multimode Jahn-Teller problem in small aromatic radicals.
Maja Gruden-Pavlović, Pablo García-Fernández, Ljubica Andjelković, Claude Daul, Matija Zlatar

J Phys Chem A· October 2011

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Density functional theory for the study of the multimode Jahn-Teller effect.
Matija Zlatar, Maja Gruden-Pavlović, Carl-Wilhelm Schläpfer, Claude Daul

Chimia (Aarau)· January 2011

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Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes.
Amar Saal, Claude August Daul, Thibaut Jarrosson, Ourida Ouamerali

J Mol Model· September 2009

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The giant magnetic anisotropy energy of Fe+ ions in SrCl2.
Pablo Garcia-Fernandez, Florian Senn, Claude A Daul, Jose Antonio Aramburu, Maria Teresa Barriuso

Phys Chem Chem Phys· September 2009

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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.
Mihail Atanasov, Peter Comba, Claude A Daul

Inorg Chem· April 2008

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Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes.
Emmanuel Penka Fowe, Bruno Therrien, Georg Süss-Fink, Claude Daul

Inorg Chem· January 2008

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DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.
Mihial Atanasov, Peter Comba, Claude A Daul, Andreas Hauser

J Phys Chem A· September 2007

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Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study.
Ilaria Ciofini, Philippe P Lainé, Marta Zamboni, Claude A Daul, Valérie Marvaud

Chemistry· August 2007

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DFT studies on the magnetic exchange across the cyanide bridge.
Mihail Atanasov, Peter Comba, Claude A Daul

J Phys Chem A· December 2006

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