List of works - Claude Daul

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

scientific article published on 01 April 2002

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

article by Matija Zlatar et al published 2009 in Springer Series in Chemical Physics

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

scientific article

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

scientific article published on 01 October 2002

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

scientific article published in September 2006

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

article published in 2015

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

scientific article published in April 2005

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

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.

scientific article

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

scholarly article by Marko Perić et al published September 2014 in Polyhedron

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

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory for the study of the multimode Jahn-Teller effect

scientific article published in January 2010

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

Effect of Ca(2+) codoping on the Eu(2+) luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach.

scientific article published on 7 September 2015

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

scientific article published on 06 December 2007

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

scientific article published on 17 December 2019

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

scientific article

Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation

scientific article published in June 2006

Experimental and Theoretical Studies of the Site Exchanges in Rh4(CO)12 and IrRh3(CO)12 ⬇️

scientific article published on October 19, 1998

First Principles Search for Multiferroism in BiCrO3

article by Nicola A. Hill et al published April 2002 in Journal of Physical Chemistry

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

scientific article

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

scientific article published on July 27, 1998

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

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

scientific article published on 01 December 2004

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

scientific article published on 01 February 2013

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

scientific article published on 11 July 2013

Ligand field density functional theory for the prediction of future domestic lighting

scientific article published on July 2014

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

scientific article published on 15 January 2015

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)

scientific article published on 01 September 2014

Photoluminescence properties of Yb(2+) ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) - a comparative study

scientific article published on 19 February 2016

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

article

Polytopal rearrangement of [Ni(acac)2(py)]: a new square pyramid<==>trigonal bipyramid twist mechanism

scientific article published on 01 February 2004

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+).

scientific article published on 13 August 2015

Spherical aromaticity of Jahn–Teller active fullerene ions

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

scientific article

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

scientific article published on 01 June 2014

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

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene

scientific article published on 30 April 2014

Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers

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

scientific article published on 14 September 2011

List of works by Claude Daul

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

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

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

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

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

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.

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

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

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory for the study of the multimode Jahn-Teller effect

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

Effect of Ca(2+) codoping on the Eu(2+) luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach.

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

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

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

Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation

Experimental and Theoretical Studies of the Site Exchanges in Rh4(CO)12 and IrRh3(CO)12 ⬇️

First Principles Search for Multiferroism in BiCrO3

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

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

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

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

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

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

Ligand field density functional theory for the prediction of future domestic lighting

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

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)

Photoluminescence properties of Yb(2+) ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) - a comparative study

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

Polytopal rearrangement of [Ni(acac)2(py)]: a new square pyramid<==>trigonal bipyramid twist mechanism

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+).

Spherical aromaticity of Jahn–Teller active fullerene ions

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

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

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

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene

Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers

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