Laboratoire de Chimie Quantique - Strasbourg

Recent publications

Searching...

2010

2009

Miroslav Ilia&scaron, Trond Saue, Thomas Enevoldsen, Hans Jørgen Aa. Jensen,
"Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory",
J. Chem. Phys., 131, 124119, 2009 [Télécharger l'article]

Jetze Sikkema, Lucas Visscher, Trond Saue, Miroslav Ilia&scaron,
"The molecular mean-field approach for correlated relativistic calculations",
J. Chem. Phys., 131, 124116, 2009 [Télécharger l'article]

Pierre Labeguerie, Marie-Madeleine Rohmer, Marc Bénard,
"DFT Modelling of the Magnetic Coupling in a di- and in a Trinuclear Robson-type Complexes of Cu-II",
J. of Chinese Chem. Soc., 56 (1), 22-25, 2009 [Télécharger l'article]

Danielle Laurencin, René Thouvenot, Kamal Boubekeur, Françoise Villain, Richard Villanneau, Marie-Madeleine Rohmer, Marc Bénard, Anna Proust,
"Experimental and Computational Study of the Framework Fluxionality of Organometallic Derivatives of Polyoxometalates: Analysis of the Effect of the Metal and of the Solvent",
Organometallics, 28 (11), 3140-3151, 2009 [Télécharger l'article]

Ali Kachmar, Sébastien Floquet, Jean-François Lemonnier, Emmanuel Cadot, Marie-Madeleine Rohmer, Marc Bénard,
"Dynamic Properties of a Hexadecamolybdenum Wheel: Studies in Solution and Density Functional Theory Calculations",
Inorganic Chemistry, 48 (14), 6852-6859, 2009 [Télécharger l'article]

Ali Kachmar, Marc Bénard, Marie-Madeleine Rohmer, Mauro Boero, Carlo Massobrio,
"Conformational Changes in a Flexible, Encapsulated Dicarboxylate: Evidence from Density Functional Theory Simulations",
J. of Phys. Chem. A, 113 (32), 9075-9079, 2009 [Télécharger l'article]

Jixin Yang, Alain Dedieu, David C. Grills, Xue-Zhong Sun, Michael W. George,
"Experimental and Theoretical Investigation into the Formation and Reactivity of M(Cp)(CO)(2)(CO2) (M = Mn or Re) in Liquid and Supercritical CO2 and the Effect of Different CO2 Coordination Modes on Reaction Rates with CO, H-2, and N-2",
Organometallics, 28 (11), 3113-3122, 2009 [Télécharger l'article]

Alain Dedieu and Antonio J. Mota, ,
"Pd/X group interchange in the [Pd(Br)(PH3)(C6H5)(C6H5X)] system - Theoretical insights from the isolobal analogy perspective(1)",
Canadian J. of Chem., 87 (7), 838-849, 2009 [Télécharger l'article]

Cherif A. Ndoye and Chantal Daniel, ,
"Electronic absorption spectroscopy of H2X (X=O, Te, Po): theoretical treatment of spin-orbit effects",
Chinese J. of Chem. Phys., 22 (2), 171-177, 2009 [Télécharger l'article]

Nadia Ben Amor and Chantal Daniel, ,
"Spin-Orbit ab initio investigation of the UV photoinduced bond cleavage in Iodotrimethylstannane",
Canadian J. of Chem., 87 (7), 1006-1012, 2009 [Télécharger l'article]

Chantal Daniel,
"Electronic structure calculations in metal carbonyls",
Handbook associated to Encyclopedia of Inorganic Chemistry 2nd Ed, Computational Inorganic and Bioinorganic Chemistry, September 2009

Radovan Bast, Hans Jørgen Aa. Jensen, Trond Saue,
"Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization",
Int. J. Quant. Chem., 109, 2091, 2009 [Télécharger l'article]

Alain DEDIEU, Antonio J. MOTA,
"Application of the DFT method to the study of intramolecular palladium shifts in aryl and polyaryl complexes",
Computational Methods in Catalysis and Material Science; R. A. van Santen and Ph. Sautet Eds, Wiley VCH, 343-357, 2009

Radovan Bast, Trond Saue, Johan Henriksson, Patrick Norman,
"Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional level",
J. Chem. Phys., 130, 024109, 2009 [Télécharger l'article]

• Description: The quadratic response function has been derived and implemented at the adiabatic four-component Kohn–Sham density functional theory level with inclusion of noncollinear spin magnetization and gradient corrections in the exchange-correlation functional—a work that is an extension of our previous report where magnetization dependencies in the exchange-correlation functional were ignored [J. Henriksson, T. Saue, and P. Norman, J. Chem. Phys. 128, 024105 (2008)]. The electric-field induced second-harmonic generation experiments on CF₃Cl and CF₃Br are addressed by a determination of (−2;,) for a wavelength of 694.3 nm, and the same property is also determined for CF₃I. The relativistic effects on the static hyperpolarizability for the series of molecules amount to 1%, 5%, and 9%, respectively. At the experimental wavelength, the contributions to due to the magnetization dependence in the exchange-correlation functional are negligible for CF₃Cl and CF₃Br and small for CF₃I. The noticeable effect of magnetization in the latter case is attributed to a near two-photon resonance with the excited state 1 ³E (nonrelativistic notation). It is emphasized, however, that the effect of magnetization on for CF₃I is negligible both in comparison to the total relativistic correction as well as to the effects of electron correlation. It is concluded that, in calculations of hyperpolarizabilities under nonresonant conditions, the magnetization dependence in the exchange-correlation functional may be ignored.

Radovan Bast, Jonas Jusélius, Trond Saue,
"4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds",
Chemical Physics, 356, 187, 2009 [Télécharger l'article]

• Description:

  We present a 4-component relativistic implementation for calculating the magnetically induced current density within Hartree–Fock and Kohn–Sham linear response theory using a common gauge origin. We demonstrate how the current density can be decomposed into paramagnetic and diamagnetic contributions by calculating separately the contributions from rotations between positive-energy orbitals and contributions from rotations between the occupied positive-energy orbitals and the virtual negative-energy orbitals, respectively. This methodology is applied to the study of the magnetically induced current density in benzene and the group 15 heteroaromatic compounds C₅H₅E (E = N, P, As, Sb, Bi). Quantitative values for the magnetically induced ring currents are obtained by numerical integration over the current flow. We have found that the diatropic ring current is sustained for the entire series of the group 15 heteroaromatic compounds—the induced ring current susceptibility of bismabenzene being 76% of the benzene result. Having employed two hybrid and two nonhybrid generalized gradient approximation functionals, the results are found to be rather insensitive to the choice of the density functional approximation. The relativistic effect is relatively small, reaching its maximum of 8% for bismabenzene. The presented 4-component relativistic methodology opens up the possibility to visualize magnetically induced current densities of aromatic heavy-element systems with both scalar relativistic and spin–orbit effects included.

2008

Julien Bossert, Chantal Daniel,
"Electronic Absorption Spectroscopy of [Ru(phen)₂(bpy)]²⁺, [Ru(phen)₂(dmbp)]²⁺,[Ru(tpy)(phen)(CH₃CN)]²⁺ and [Ru(tpy)(dmp)(CH₃CN)]²⁺: A Theoretical Study",
Coord. Chem. Rev., 252, 2493-2503, 2008 [Télécharger l'article]

L.F. Chibotaru, A. Ceulemans, H. Bolvin,
"The unique definition of the g tensor of a Kramers doublet",
Phys. Rev. Lett., 101, 033003, 2008 [Télécharger l'article]

Paulo Jorge Costa, Maria José Calhorda, Sébastien Villaume, Chantal Daniel,
"Photoinduced Cleavage in CH₃ReO₃: Excited State Dynamics",
New J. Chem., 32, 1904-1909, 2008 [Télécharger l'article]

F.P. Notter, S. Dubillard, H. Bolvin,
"A theoretical study of the excited states of AmO₂ⁿ⁺, n=1,2,3",
J. Chem. Phys., 128, 164315, 2008 [Télécharger l'article]

Shigeyoshi Yamamoto, Hiroshi Tatewaki, Trond Saue,
"Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study",
J. Chem. Phys., 129, 244505, 2008 [Télécharger l'article]

• Description: A four-component relativistic study of electronic transitions in the gadolinium monofluoride molecule (GdF) is presented. The electronic spectra of GdF have been investigated with a general open-shell configuration interaction method, where active electrons are distributed among molecular spinors mainly consisting of the Gd  4f, 5d, and 6s atomic spinors. The near-degeneracy effects of these spinors on the molecular electronic structure are considered by the valence full-CI-like approach. By the magnitudes of calculated transition dipole moments, the candidates for the observable transitions were selected. The present result is complementary to our previous study based on multireference configuration interaction singles and doubles calculations, which identified the electronic excited states of GdF by comparing the calculated excitation energies and angular momenta with those given by the laser spectroscopy. The spectra of the excited states less than 3.0 eV have been refined with the help of the calculated transition probabilities. The transitions between the excited states are newly analyzed and a rearrangement is proposed.

Radovan Bast, Andreas Heßelmann, Pawel Salek, Trygve Helgaker, Trond Saue,
"Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study",
ChemPhysChem, 9, 445, 2008 [Télécharger l'article]

• Description: We test the performance of four-component relativistic density functional theory by calculating the static and frequency-dependent electric dipole-dipole polarizabilities of all (ground-state) closed-shell atoms up to Ra. We consider 12 nonrelativistic functionals, including three asymptotically shape-corrected functionals, by using two smooth interpolation schemes introduced by the Baerends group: the gradient-regulated asymptotic connection (GRAC) procedure and the statistical averaging of (model) orbital potentials (SAOP). Basis sets of doubly augmented triple-zeta quality are used. The results are compared to experimental data or to accurate ab initio results. The reference static electric dipole polarizability of palladium has been obtained by finite-field calculations using the coupled-cluster singles, doubles, and perturbative triples method within this work. The best overall performance is obtained using hybrid functionals and their GRAC shape-corrected versions. The performance of SAOP is among the best for nonhybrid functionals for Group 18 atoms but its precision degrades when considering the full set of atoms. In general, we find that conclusions based on results obtained for the rare-gas atoms are not necessarily representative of the complete set of atoms. GRAC cannot be used with effective core potentials since the asymptotic correction is switched on in the core region.

Johan Henriksson, Trond Saue, Patrick Norman,
"Quadratic response functions in the relativistic four-component Kohn-Sham approximation",
J. Chem. Phys., 128, 024105, 2008 [Télécharger l'article]

• Description: A formulation and implementation of the quadratic response function in the adiabatic four-component Kohn-Sham approximation is presented. The noninteracting reference state is time-reversal symmetric and formed from Kramers pair spinors, and the energy density is gradient corrected. Example calculations are presented for the optical properties of disubstituted halobenzenes in their meta and ortho conformations. It is demonstrated that correlation and relativistic effects are not additive, and it is shown that relativity alone reduces the µ-response signal by 62% and 75% for meta- and ortho-bromobenzene, respectively, and enhances the same response by 17% and 21% for meta- and ortho-iodobenzene, respectively. Of the employed functionals, CAM-B3LYP shows the best performance and gives hyperpolarizabilities distinctly different from B3LYP. ©2008 American Institute of Physics

2007

Antonio J. Mota, Alain Dedieu,
"Through-Space Intramolecular Palladium Rearrangement in Substituted Aryl Complexes: Theoretical Study of the Aryl to Alkylpalladium Migration Process",
J. Org. Chem., 72, 9669-9678, 2007 [Télécharger l'article]

H.Bolvin,
"``Theoretical determination of the excited states and of g-factors of the Creutz-Taube ion, [(NH3)₅Ru pyrazine Ru (NH3)₅]⁵⁺.",
Inorg. Chem., 60, 417, 2007 [Télécharger l'article]

Nadia Ben Amor, David Ambrosek, Chantal Daniel, Roberto Marquardt,
"Photodissociation dynamics of trimethyl iodide",
Chem. Phys. , 338 (2), 81-89, 2007 [Télécharger l'article]

Michiko Atsumi, Leticia Gonzalez, Chantal Daniel,
"Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: A DFT investigation of the light switch effect",
J. of Photochem. and Photobiol. A: Chem., 190, 310-320, 2007 [Télécharger l'article]

Sébastien Villaume, Alain Strich, Chérif A. Ndoye, Chantal Daniel, Ajith S. Perera, Rodney J. Bartlett,
"Theoretical study of the electronic structure of MCH2+ (M=Fe, Co, Ni)",
J. Chem. Phys., 126, 154318-1-154318-9, 2007 [Télécharger l'article]

David Ambrosek, Sébastien Villaume, Chantal Daniel, Leticia Gonzalez,
"Photoreactivity and UV absorption spectroscopy of RCo(CO)4 (R=H, CH3) organometallic complexes",
J. Phys. Chem. A, 111, 4737-4742, 2007 [Télécharger l'article]

S. Villaume, A. Strich, C. Daniel, S. A. Perera, R. J. Bartlett,
"A Coupled Cluster study of the electronic spectroscopy and photochemistry of Cr(CO)₆.",
Phys. Chem. Chem. Phys., 9 (46), 6115-6122, 2007 [Télécharger l'article]

V. Weijo, R. Bast, P. Manninen, T. Saue, J. Vaara,
"Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters",
J. Chem. Phys., 126 , 074107 , 2007 [Télécharger l'article]

• Description: We examine the quantum chemical calculation of parity-violating (PV) electroweak contributions to the spectral parameters of nuclear magnetic resonance (NMR) from a methodological point of view. Nuclear magnetic shielding and indirect spin-spin coupling constants are considered and evaluated for three chiral molecules, H₂O₂, H₂S₂, and H₂Se₂. The effects of the choice of a one-particle basis set and the treatment of electron correlation, as well as the effects of special relativity, are studied. All of them are found to be relevant. The basis-set dependence is very pronounced, especially at the electron correlated ab initio levels of theory. Coupled-cluster and density-functional theory (DFT) results for PV contributions differ significantly from the Hartree-Fock data. DFT overestimates the PV effects, particularly with nonhybrid exchange-correlation functionals. Beginning from third-row elements, special relativity is of importance for the PV NMR properties, shown here by comparing perturbational one-component and various four-component calculations. In contrast to what is found for nuclear magnetic shielding, the choice of the model for nuclear charge distribution—point charge or extended (Gaussian)—has a significant impact on the PV contribution to the spin-spin coupling constants. ©2007 American Institute of Physics

Christian Thierfelder, Peter Schwerdtfeger, Trond Saue,
"⁶³Cu and ¹⁹⁷Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange",
Phys. Rev. A, 76, 034502, 2007 [Télécharger l'article]

• Description: The electric field gradient in late transition metal compounds is incorrectly determined by most density functionals. We show that the coupling of short-range density functional based with long-range wave function based methods using a reparametrization of the Coulomb-attenuated Becke three-parameter Lee-Yang-Parr approximation gives reliable results for the electric field gradients of copper and gold for a series of compounds. This results in nuclear quadrupole moments of −0.208  b for ⁶³Cu and +0.526  b for ¹⁹⁷Au in good agreement with experimental values of −0.220(15) and +0.547(16)b, respectively.

Miroslav Iliaš, T. Saue,
"An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation",
J. Chem. Phys. , 126, 064102, 2007 [Télécharger l'article]

2006

P. J. Costa, M. J. Calhorda, J. Bossert, C. Daniel, C. C. Romao,
"Photochemistry of methyltrioxorhenium revisisted: A DFT/ TDèDFT and CASSCF/MS-CASPT2 theoretical study",
Organometallics, 25, 5235-5241, 2006 [Télécharger l'article]

Leticia Gonzalez, Chantal Daniel,
"Photochemistry of CH3Mn(CO)5: a multiconfiguration ab initio study",
J. Comp. Chem. , 27, 1781-1786, 2006 [Télécharger l'article]

Nadia Ben Amor, Sébastien Villaume, Daniel Maynau, Chantal Daniel,
"The electronic spectroscopy of transition metal carbonyls: the tough case of Cr(CO)6",
Chem. Phys. Lett., 421, 378-382, 2006 [Télécharger l'article]

David Ambrosek, Sébastien Villaume, Leticia Gonzalez, Chantal Daniel,
"A multi-state CASPT2 vs. TD-DFT study of the electronic excited states of R(CO)4 (R= H, CH3) organometallic complexes",
Chem. Phys. Lett., 417, 545-549, 2006 [Télécharger l'article]

Julien Bossert, Chantal Daniel,
"Trans-cis photoisomerization of the styrylpyridine ligand in [Re(CO)3(2,2-bipyridine)(t-4-styrylpyridine)]+: role of the metal-to-ligand-charge-transfer excited states",
Chem A Eur. J., 12, 4835-4843, 2006 [Télécharger l'article]

N. Ben Amor, S. Zalis, C. Daniel,
"Theoretical analysis of low-lying charge transfer states in [Ru(X)(Me)(CO)2(Me-DAB)] (X=Cl, I) complexes by TD-DFT and CASSCF/CASPT2 methods",
Int. J. of Quant. Chem., 106, 2458-2469, 2006 [Télécharger l'article]

M. Bénard, J.F. Berry, F.A. Cotton, C. Gaudin, X. Lopez, C.A. Murillo, M.-M. Rohmer,
"Structure and Magnetism of [M₃]^6/7+ Metal Chain Comple xes from Density Functional Theory: Analysis for Copper and Predictions for Silver",
Inorg. Chem., 45 (10), 3932-3940, May, 15 2006 [Télécharger l'article]

A. J. Mota, A. Dedieu,
"Intramolecular 1,n Palladium Migrations in Polycyclic Aromatic Hydrocarbons. Palladium(II) versus Palladium (IV) Mechanisms: A Theoretical Study",
Organometallics, 25, 3130-3142, 2006

H. Bolvin,
"An alternative appoach to the g-matrix: theory and applications.",
ChemPhysChem, 7, 1575-1589, 2006 [Télécharger l'article]

Radovan Bast, Peter Schwerdtfeger, Trond Saue,
"Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study",
J. Chem. Phys., 125, 064504, 2006 [Télécharger l'article]

S. Dubillard, J.-B. Rota, T. Saue, K. Faegri,
"Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H₂X (X=Te, Po, eka-Po)",
J. Chem. Phys., 124, 154307, 2006 [Télécharger l'article]

C. Gourlaouen, J.-P. Piquemal, T. Saue, O. Parisel,
"Revisiting the geometry of nd¹⁰ (n+1)s⁰ [M(H2O)] ^p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M^p+ = Cu⁺, Zn²⁺, Ag⁺, Cd²⁺, Au⁺, Hg²⁺)",
J. Comp. Chem., 27, 142, 2006 [Télécharger l'article]

N. Gaston, P. Schwerdtfeger, T Saue, J. Greif,
"The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory",
J. Chem. Phys., 124, 044304, 2006 [Télécharger l'article]

2005

Sébastien Villaume, Chantal Daniel, Alain Strich, Ajith Perera, Rodney J. Bartlett,
"Quantum chemical study of the electronic structure of NiCH2+ in its ground state and low-lying electronic excited states",
J. Chem. Phys., 122, 044313-1-044313-6, 2005 [Télécharger l'article]

Sébastien Villaume, Chantal Daniel,
"Emission spectroscopy of metal-to-ligand-charge-transfer states of HRe(CO)3(H-DAB), model systems for a-diimine rhenium tricarbonyl complexes",
Comptes Rendus Chimie, 8, 1453-1460, 2005 [Télécharger l'article]

Valérie Vallet, Alain Strich, Chantal Daniel,
"Spin-Orbit effects on the electronic spectroscopy of transition metal dihydrides H2M(CO)4 (M= Fe, Os)",
Chem. Phys., 311, 13-18, 2005 [Télécharger l'article]

Chantal Daniel,
"Photochemistry of transition metal complexes: theory",
Encyclopedia of Inorganic Chemistry, 2005

Chantal Daniel, ,
"Electronic spectroscopy and photoreactivity of transition metal complexes: quantum chemistry and wavepacket dynamics",
Topics in Current Chemistry, 241, 119-165, 2005

P. Salek, T. Helgaker, T. Saue,
"Linear response at the 4-component relativistic density functional level: Application to the frequency-dependent dipole polarizability of Hg, AuH and PtH₂",
Chem. Phys. , 311, 187, 2005 [Télécharger l'article]

K. Ellingsen, T. Saue, C. Pouchan, O. Gropen,
"An ab initio study of the electronic spectrum of Zn₂ including spin-orbit coupling",
Chem. Phys., 311, 35, 2005 [Télécharger l'article]

P. Schwerdtfeger, T. Saue, J. N. P. van Stralen, L. Visscher,
"Relativistic Second-Order Many-Body and Density Functional Calculations for the Parity-Violation in the C-F stretching Mode of CHFClBr",
Phys. Rev. A, 71, 012103, 2005 [Télécharger l'article]

T. Saue,
"Spin-interactions and the non-relativistic limit of electrodynamics",
Adv. Quantum Chem., 48, 383, 2005

J. Crassous, C. Chardonnet, T. Saue, P. Schwerdtfeger,
"Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy",
Org. Biomol. Chem., 3, 13, 2005 [Télécharger l'article]

P. Schwerdtfeger, R. Bast, M. C. L. Gerry, C. Jacob, M. Jansen, V. Kellö, A. V. Mudring, A. J. Sadlej, T. Saue, T. Söhnel, F. E. F. E. Wagner,
"The quadrupole moment of the 3/2⁺ nuclear ground state of the ¹⁹⁷Au from electric field gradient relativistic coupled cluster and density functional theory of small molecules and the solid state",
J. Chem. Phys., 122, 124317, 2005 [Télécharger l'article]

A. J. Mota, A. Dedieu, P. Kuhn, D. Matt, R. Welter, M. Neuburger,
"Can weak interactions modify the binding properties of a strong nitrogen donor? Unusual N-coordination of a phosphoranylidene-substituted pyrazolone unit towards palladium(II) centres: an experimental and theoretical study",
Dalton Trans., 3155, 2005

A. J. Mota, A. Dedieu, C. Bour, J. Suffert,
"Cyclocarbopalladation Involving an Unusual 1,5-Palladium Vinyl to Aryl Shift as Termination Step: Theoretical Study of the Mechanism",
J. Am. Chem. Soc., 127, 7171, 2005

S. Willemin, B. Donnadieu, H. Bolvin, C. Guérin, B. Henner, J. Larionova,
"(NH₄)₂[Mn(H₂O)₂][Mn(H₂O)][Mo(CN)₇]₂.nH²O (n=3,4): cations as templates in Mn²⁺/[Mo(CN)₇]^4- system",
Polyhedron, 24, 1033-1046, 2005

C. Gaillard, A. El Azzi, I. Billard, H. Bolvin, C. Hennig,
"Uranyl complexation in fluorinated acids (HF, HBF₄, HPF₆ and HTf₂N): a combined experimental and theoretical study.",
Inorg. Chem., 44, 852, 2005

2004

J. Zakrzewski, J. A. Delaire, C. Daniel, I. Bruand-Cote,
"W(CO)5-pyridine p-acceptor complexes: theoretical calculations and a laser photoloysis study",
New J. of Chem., 28, 1514-1519, 2004 [Télécharger l'article]

S. Zalis, N. Ben Amor, C. Daniel,
"Influence of the halogen ligand on the near-UV-visible spectrum of [Ru(X)(Me)(CO)2(a-diimine)](X=Cl, I, a-diimine): an ab initio and TD-DFT analysis",
Inorg. Chem., 43, 7978-7985, 2004 [Télécharger l'article]

M. Pecul, T. Saue, K. Ruud, A. Rizzo,
"Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study",
J. Chem. Phys., 121, 3051, 2004 [Télécharger l'article]

A. Dedieu, S. Humbel, C. J. Elsevier, C. Grauffel,
"Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(O) complexes: Is a zwitterionic pathway possible?",
Theor. Chem. Acc., 112, 305, 2004

Last update : 26/01/2010