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- Clotilde Gaillard, Antoine El Azzi, Isabelle Billard, Hélène Bolvin, Christoph Hennig
- Inorganic chemistry
- 2005

The aim of this work is to characterize the complexation ability of F-, BF4-, PF6-, and Tf2N- toward uranyl ions in aqueous solution. These anions were chosen as they represent the anionic part of the most studied room-temperature ionic liquids. Time-resolved emission spectroscopy and X-ray absorption spectroscopy were used to retrieve structural data on… (More)

The electronic structure and magnetic properties of neptunyl(VI), NpO2(2+), and two neptunyl complexes, [NpO2(NO3)3](-) and [NpO2Cl4](2-), were studied with a combination of theoretical methods: ab initio relativistic wavefunction methods and density functional theory (DFT), as well as crystal-field (CF) models with parameters extracted from the ab initio… (More)

- Frédéric Gendron, Benjamin Pritchard, Hélène Bolvin, Jochen Autschbach
- Dalton transactions
- 2015

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the… (More)

- François-Paul Notter, Hélène Bolvin
- The Journal of chemical physics
- 2009

The ground and first excited states of PaX(6)(2-) (X=F,Cl,Br,I), UX(6)(-) (X=F,Cl,Br) and NpF(6) are calculated using the spin-orbit complete active space perturbation theory at second order method and the g-factors are deduced. The isotropic g-matrix is built from first principles, and the g-factors are found to be negative. Results are analyzed in the… (More)

- Nicola Pio Magnani, Christos Apostolidis, +5 authors Roberto Caciuffo
- Angewandte Chemie
- 2011

- André Severo Pereira Gomes, Lucas Visscher, +4 authors Ephraim Eliav
- The Journal of chemical physics
- 2010

The triiodide ion I(3)(-) exhibits a complex photodissociation behavior, the dynamics of which are not yet fully understood. As a first step toward determining the full potential energy surfaces of this species for subsequent simulations of its dissociation processes, we investigate the performance of different electronic structure methods [time-dependent… (More)

- Hélène Bolvin
- Chemphyschem : a European journal of chemical…
- 2006

Starting from the formula proposed by Gerloch and McMeeking in 1975, the electronic g-matrix is expressed as a sum of two matrices called Lambda and Sigma describing the orbital and spin contributions respectively. This approach is applied on benchmark diatomic and triatomic molecules, and on TiF3 and Cu(NH3)4(2+) using either CASPT2 or CCSD(T) methods to… (More)

- François-Paul Notter, Sébastien Dubillard, Hélène Bolvin
- The Journal of chemical physics
- 2008

The ground and excited states of the AmO(2) (+), AmO(2) (2+), and AmO(2) (3+) ions have been studied using the four-component configuration interaction singles doubles, spin-orbit complete active space self-consistent field, and spin-orbit complete active space-order perturbation theory methods. The roles of scalar relativistic effects and spin-orbit… (More)

- Christophe Stroh, Elie Belorizky, Philippe Turek, Hélène Bolvin, Raymond F. Ziessel
- Inorganic chemistry
- 2003

Transition metal complexes of 6-aminomethyl-bis[methyl-2-(4,5-dihydro-4,4,5,5- tetramethylimidazolinyl-3-oxide-l-oxy)]-2,2'-bipyridine, bpyN(NIT)(2), 1, have been synthesized and characterized by FAB-MS, UV-vis, FT-IR, and EPR spectroscopies, elemental analysis, and susceptibility measurements. Single-crystal X-ray diffraction studies have been performed on… (More)

- Hélène Bolvin
- Inorganic chemistry
- 2007

The Creutz-Taube complex [(NH3)5-Ru-pyrazine-Ru-(NH3)5]5+ is studied using wave function-based methods, namely the CASSCF/MS-CASPT2 method. Spin-orbit effects have been calculated with the SO-RASSI program. The nature of the ground state is analyzed, and all the excited states up to 50,000 cm(-1) are calculated. They form a quasi continuum from 25,000… (More)