Claude Daul - Publications, H-index & Citations

Claude Daul

Johannes Gutenberg University of Mainz

42H指数

311论文数

5.8K被引数

收录论文 29

发表时间

Isolating multiplet structure in 5f inverse photoemission

SOLID STATE SCIENCES

IF3.3

2025-02-01

PREAI

Tobin, J. G.; Ramanantoanina, H.; Daul, C.; Roussel, P.; Yu, S. -w.; Sokaras, D.; Kutepov, A.

Unoccupied electronic structure of actinide dioxides

PHYSICAL REVIEW B

IF3.7

2022-03-21

OAAI

Tobin, J. G.; Ramanantoanina, H.; Daul, C.; Roussel, P.; Yu, S-W; Nowak, S.; Alonso-Mori, R.; Kroll, T.; Nordlund, D.; Weng, T-C; Sokaras, D.

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7-4f65d1 Luminescence of CsMgBr3:Eu2+

INORGANIC CHEMISTRY

IF4.7

2015-08-13

PREAI

Ramanantoanina, Harry; Cimpoesu, Fanica; Goettel, Christian; Sahnoun, Mohammed; Herden, Benjamin; Suta, Markus; Wickleder, Claudia; Urland, Werner; Daul, Claude

Magnetic Anisotropy in Scorpionate First-Row Transition-Metal Complexes: A Theoretical Investigation

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2015-01-15

OAAI

Peric, Marko; Garcia-Fuente, Amador; Zlatar, Matija; Daul, Claude; Stepanovic, Stepan; Garcia-Fernandez, Pablo; Gruden-Pavlovic, Maja

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M = Mg, Ni, Zn)钨酸盐双钙钛矿Ba2MWO6 (M = Mg，Ni，Zn) 的结构，电子和热力学性质的从头算研究

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2013-09-01

PREAI

Sahnoun, O.; Bouhani-Benziane, H.; Sahnoun, M.; Driz, M.; Daul, C.

High magnetic anisotropy of Fe+ ions in KTaO3 and SrCl2

PHYSICAL REVIEW B

IF3.7

2010-02-08

OAAI

Trueba, A.; Garcia-Fernandez, P.; Senn, F.; Daul, C. A.; Aramburu, J. A.; Barriuso, M. T.; Moreno, M.

Combined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on FeIII-CN-MII exchange-coupled pairs

INORGANIC CHEMISTRY

IF4.7

2008-02-27

PREAI

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

Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes

INORGANIC CHEMISTRY

IF4.7

2007-12-06

OAAI

Fowe, Emmanuel Penka; Therrien, Bruno; Suss-Fink, Georg; Daul, Claude

Intramolecular spin alignment in photomagnetic molecular devices:: A theoretical study

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2007-06-15

OAAI

Ciofini, Ilaria; Laine, Philippe P.; Zamboni, Marta; Daul, Claude A.; Marvaud, Valerie; Adamo, Carlo

A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions

INORGANIC CHEMISTRY

IF4.7

2006-08-08

OAAI

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

Effect of the f-orbital delocalization on the ligand-field splitting energies in lanthanide-containing elpasolites

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2006-06-08

OAAI

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

FP-LAPW investigation of electronic structure of TaN and TaC compounds

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2005-04-01

PREAI

Sahnoun, M; Daul, C; Driz, M; Parlebas, JC; Demangeat, C

Ground states, excited states, and metal-ligand bonding in rare earth hexachloro complexes: A DFT-based ligand field study

INORGANIC CHEMISTRY

IF4.7

2005-03-23

OAAI

Atanasov, M; Daul, C; Gudel, HU; Wesolowski, TA; Zbiri, M

Investigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}:: Density functional approach

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2004-12-15

OAAI

Zbiri, M; Daul, C

A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2002-10-04

PREAI

Daul, C; Fernandez-Ceballos, S; Ciofini, I; Rauzy, C; Schläpfer, CW

ALTERDENTATE LIGANDS - DETERMINATION OF THE ENERGY BARRIER FOR INTRAMOLECULAR METAL-ION EXCHANGE IN COMPLEXES OF NINHYDRIN AND ALLOXAN RADICAL IONS WITH ZN-2+, MG-2+, CD-2+, AND Y-3+

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2002-05-01

PREAI

DAUL, C; DEISS, E; GEX, JN; PERRET, D; SCHALLER, D; VONZELEWSKY, A

A DFT study of the electronic spectrum of the α-keggin anion [CoIIW12O40]6-

INORGANIC CHEMISTRY

IF4.7

2002-03-07

PREAI

Maestre, JM; Lopez, X; Bo, C; Poblet, JM; Daul, C

A posteriori corrections to systematic failures of standard density functionals:: The dissociation of two-center three-electron systems

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2001-12-22

PREAI

Chermette, H; Ciofini, I; Mariotti, F; Daul, C

π* level tuning in a series of diimine ligands based on density functional theory:: Application to photonic devices

INORGANIC CHEMISTRY

IF4.7

2001-02-21

PREAI

Albano, G; Belser, P; Daul, C

Correct dissociation behavior of radical ions such as H2+ in density functional calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2001-01-22

PREAI

Chermette, H; Ciofini, I; Mariotti, F; Daul, C

研究方向