2018

D. Zanuttini, F. Gatti, R. Marquardt
CO quantum diffusion dynamics on Cu(100)
Chem. Phys., xx:xxx-xxx, 2018, doi:10.1016/J.chemphys.2018.03.037

R. Marquardt, J. Meija, Z. Mester, M. Towns, R. Weir, R. Davis, J. Stohner
Definition of the mole
Pure and Applied Chemistry, 2018, 90:175-180, doi:10.1515/pac-2017-0106

B. Senjean, E. Fromager
Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles
arXiv:1805.08715 (2018), download

K. Deur, L. Mazouin, B. Senjean, E. Fromager
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer
Eur. Phys. J. B, accepted (2018), download

B. Senjean, N. Nakatani, M. Tsuchiizu, E. Fromager
Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations
Phys. Rev. B, 97 , 235105 (2018), Download

TJ Penfold, Thomas, E Gindensperger, C Daniel, CM Marian
Spin-Vibronic Mechanism for Intersystem Crossing
Chemical Review, DOI: 10.1021/acs.chemrev.7b00617, 2018

M Fumanal, F Plasser, S Mai, C Daniel, E Gindensperger
Interstate Vibronic Coupling Constants Between Electronic Excited States for Complex Molecules
Journal of Chemical physics, 2018

S Mai, F Plasser, J Dorn, M Fumanal, C Daniel, L Gonzalez
Quantitative wave function analysis for excited states of transition metal complexes
Coordination Chemistry Review,2018, 361, 74-97

M Fumanal, E Gindensperger, C Daniel
Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re (CO) 3 (phen)(L)]+(L= imidazole, pyridine): non-adiabatic quantum dynamics
Physical Chemistry Chemical Physics, 2018, 20 (2), 1134-1141

A Stoianov, C Gourlaouen, S Vela, C Daniel
Luminescent Dinuclear Copper (I) Complexes as Potential TADF Emitters: A Theoretical Study
J. Phys. Chem. A., 2018, 122 (5), 1413-1421

Kevin Soulis, Christophe Gourlaouen, Chantal Daniel, Alessia Quatela, Frabrice Odobel, Errol Blart, Fabrice Pellegrin
New Luminescent Copper(I) Complexes With Extended π-Conjugation
Polyhedron 140, 2018, 42-50, 2018

S. Dalgleish, L. Reissig, Y. Shuku, C. Gourlaouen, S. Vela, K. Awaga
Controlling the crystallinity and crystalline orientation of “shuttlecock” naphthalocyanine films for near-infrared optoelectronic applications
J. Mater. Chem. C, 2018, 6, 1959-1970 DOI: 10.1039/C7TC05521H

P. Ai, K. Yu. Monakhov, J. van Leusen, P. Kögerler, C. Gourlaouen, M. Tromp, R. Welter, A. A. Danopoulos, P. Braunstein
Linear CuI2Pd0, CuIPd02, and AgI2Pd0 Metal Chains Supported by Rigid N,N′‐Diphosphanyl N‐Heterocyclic Carbene Ligands and Metallophilic Interactions
Chemistry an european journal- Wiley, 2018, https://doi.org/10.1002/chem.201801170




2017

G. Novitchi, S. Vela, G. Pilet, C. Train, V. Robert
Twisting Induces Ferromagnetism in Homometallic Clusters
Dalton Trans., 2017, 46, 11154-11158

T. Groizard, N. Papior, B. Le Guennic, V. Robert,, M. Kepenekian Enhanced Cooperativity in supported Spin-Crossover Metal-Organic Frameworks
Phys. Chem. Lett., 2017, 8, 3415-3420

S. Vela, M. Vérot, E. Fromager, V. Robert
Electron Transport Through a Spin Crossover Junction. Perspectives from a Wavefunction-Based Approach
J. Chem. Phys., 2017, 146, 064112

Md. M. Alam, K. Deur, S. Knecht, E. Fromager
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states
J. Chem. Phys., 2017, 147, 204105, download

K. Deur, L. Mazouin, E. Fromager
Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy
Phys. Rev. B, 2017, 95 , 035120, download

B. Senjean, M. Tsuchiizu, V. Robert, E. Fromager
Local density approximation in site-occupation embedding theory
Mol. Phys., 2017, 115 , 48,[http://dx.doi.org/10.1080/00268976.2016.1182224|download]]

C Daniel, C Gourlaouen
Chemical bonding alteration upon electronic excitation in transition metal complexes
Coordination Chemistry Reviews, 2017, 344, 131-149

M Fumanal, E Gindensperger, C Daniel
Correction to Ultrafast Excited-State Decays in [Re (CO) 3 (N, N)(L)] n+: Nonadiabatic Quantum Dynamics
Journal of Chemical Theory and Computation, 2017, 13 (8), 3952-3953

S. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel, L. Gonzalez
Excited-States of a Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, and Vibrational Sampling Effects
Physical Chemistry Chemical Physics, 2017, 19, 27240-27250

M. Mendes, K. Regata, F. Ferreira da Silva, N. C Jones, S. Vrønning Hoffmann, G. Garcia, C. Daniel, P. Limao-Vieira
Comprehensive investigation of the electronic excitation of W (CO) 6 by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV
Beilstein Journal of Nanotechnology, 2017, 8, 2208-2218

B Schweitzer, C Daniel, C Gourlaouen
Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis
Journal of Molecular Modeling, 2017, 23, 163

M Fumanal, E Gindensperger, C Daniel
Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics
Journal of Chemical Theory and Computation, 2017, 13 (3), 1293-1306

D. Specklin, C. Fliedel, C. Gourlaouen, J‐C. Bruyere, T. Avilés, C. Boudon, L. Ruhlmann, S. Dagorne
N‐Heterocyclic Carbene Based Tri‐organyl‐Zn–Alkyl Cations: Synthesis, Structures, and Use in CO2 Functionalization
Chemistry A European Journal Wiley online, 2017, 23, 23, 5509-5519, download

F. Elaieb, D. Sémeril, D. Matt, M. Pfeffer, P-A. Bouit, M. Hissler, C. Gourlaouen, J. Harrowfield
Calix[4]arene-fused phospholes
Dalton Transactions, 2017, 46, 9833-9845, doi: 10.1039/C7DT01899A

L. Monnereau, D. Sémeril, D. Matt, C. Gourlaouen
Catalytic Behaviour of Calixarenylphosphanes in Nickel‐Catalysed Suzuki–Miyaura Cross‐Coupling
Eur. J. of Inorganic Chemistry, 2017, 3, 581-586

B. Visser, P. Bornhauser, M. Beck, G. Knopp, R. Marquardt, C. Gourlaouen, J. A. van Bokhoven, P. Radi
Re-Visiting the Electronic Energy Map of the Copper Dimer by Double-Resonant Four-Wave Mixing
72nd International Symposium on Molecular Spectroscopy: June 19-23, 2017 at The University of Illinois at Urbana-Champaign, doi:10.15278/isms.2017.WK04

M. Berville, S. Choua, C. Gourlaouen, C. Boudon, , L. Ruhlmann, C. Bailly, S. Cobo, E. Saint‐Aman, J. Wytko, J. Weiss
Flexible Viologen Cyclophanes: Odd/Even Effects on Intramolecular Interactions
ChemPhysChem, 2017, 18, 7, 796-803, download

D. Specklin, F. Hild, C. Fliedel, C. Gourlaouen, L. F. Veiros, S. Dagorne
Accessing Two‐Coordinate ZnII Organocations by NHC Coordination: Synthesis, Structure, and Use as π‐Lewis Acids in Alkene, Alkyne, and CO2 Hydrosilylation
Chemistry A European Journal, 2017, 23, 63, 15908-15912, download

B. Visser, M. Beck, P. Bornhauser, G. Knopp, J. A. van Bokhoven, R. Marquardt, C. Goulaouen, and P. P. Radi
Identification of a new low energy 1u state in dicopper with resonant four-wave mixing
J. Chem. Phys., 2017, 147:214308, doi:10.1063/1.5006107

R. Marquardt, J. Meija, Z. Mester, M. Towns, R. Weir, R. Davis, J. Stohner, Jürgen
A critical review of the proposed definitions of fundamental chemical quantities and their impact on chemical communities (IUPAC Technical Report)
Pure and Applied Chemistry, 2017, 89:951-981, doi:10.1515/pac-2016-0808

P. Bornhauser, B. Visser, M. Beck, G. Knopp, J. A. van Bokhoven, R. Marquardt, P. P. Radi
Experimental and theoretical investigation of the vibrational band structure of the 15u − 15g high-spin system of C2
J. Chem. Phys., 2017, 146(11):114309, doi:10.1063/1.4978334




2016

P. Ai, C. Gourlaouen, A. Danopoulos, P. Braunstein
Novel di- and trinuclear palladium complexes supported by N,N'-diphosphanyl NHC ligands and N,N'-diphosphanylimidazolium palladium, gold, and mixed-metal copper-gold complexes
Inorg. Chem., 2016, 55, 1219-1229

P.-T. Skowron, J.-V. Naubron, F. Fotiadu, M. Dumartin, E. Jeamet, F. Perret, A. Baudouin, B. Fenet, J. Leclaire, C. Gourlaouen
On-demand cyclophanes: substituent-directed self-assembling, folding, and binding
J. Org. Chem., 2016, 81, 654-661

S. Vela, M. Fumanal, J. Ribas-Arino, V. Robert
On the zeroth-order hamiltonian for CASPT2 calculation of spin crossover compounds
J. Comp. Chem., 2016, 37, 947-953

B. Senjean, E.D. Hedegard, Md. M. Alam, S. Knecht, E. Fromager
Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory
Mol. Phys., 2016, 114, 968-981

Md. M. Alam, C. Daniel One- and two-photon activity of diketopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems
Theor. Chem. Acc., 2016, 135 :41 DOI 10.1007/s00214-015-1780-x

S. Vela, C. Gourlaouen, M. Fumanal, J. Ribas-Arino
Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes Magnetochemistry, 2016, 2, 6 :41 DOI 10.3390/magnetochemistry2010006

Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, C. Daniel
Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
J. Chem. Theory Comput., 2016, DOI: 10.1021/acs.jctc.6b00080




2015

D. Zhang, B. Chatelet, E. Serrano, O. Perraud , J-P Dutasta,V. Robert, A. Martinez
Insights into the complexity of interfering weak interactions in host-guest systems
Chem. Phys. Chem., 2015, 16, 2931-2935

A. Mizuno, Y. Shuku, R. Suizu, M. Matsushita, M. Tsuchiizu, D. Reta Mañeru, F. Illas, V. Robert, K. Awaga
Discovery of the K4 structure formed by a triangular π radical anion, NDI-Δ
J. Am. Chem. Soc., 2015, 137, 7612-7615

S. Vela, M. Fumanal, J. Ribas-Arino, V. Robert
Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials
Phys. Chem. Chem. Phys., 2015, 17, 16306-16314

L. Copey, L. Jean-Gérard, E. Framery, G. Pilet, V. Robert, B. Andrioletti
Experimental and theoretical investigations of the stereoselective synthesis of P-stereogenic phosphine oxides
Chem. A. Eur. J., 2015, 21, 9057–9061

P. Bornhauser,R. Marquardt, C. Gourlaouen, G. Knopp, M. Beck, T. Gerber, J. A. van Bokhoven, P. P. Radi
Perturbation-facilitated detection of the first quintet-quintet band in C2
J. Chem. Phys., 2015, 142(9):094313

B. Senjean, S. Knecht, H. J. Aa. Jensen, E. Fromager
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
Phys. Rev., 2015, A 92 012518

E. Fromager On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
Mol. Phys., 2015, 113, 419

T. Stoll, C. E. Castillo, M. Kayanuma,C. Daniel, F. Odobel, A. Deronzier, J. Fortage, M.-N. Collomb
Photo-induced redox catalysis for proton reduction to hydrogen with homogeneous molecular systems using rhodium-based catalysts
Coord. Chem. Rev., 2015, 304–305, 1 20–37

M. Kayanuma, T. Stoll, C. Daniel, F. Odobel, J. Fortage, A. Deronzier, M.N. Collomb
A computational mechanistic investigation of hydrogen production in water with the RhIII(dmbpy)2Cl2+/RuII(bpy)32+/ascorbic acid photocatalytic system
Phys. Chem. Chem. Phys., 2015, 17, 10497-10509

C. Daniel
Spectroscopy and photophysics involving transition metal complexes, theoretical perspectives
Elsevier: Chemistry, Molecular Sciences and Chemical Engineering, 21 February 2015, DOI: 10.1016/B978-0-12-409547-2.11036-4

A. Domingo, C. de Graaf, C. Angeli, V. Robert
Electron reorganization triggered by electron transfer: the inter-valence charge transfer of a Fe3+/Fe2+ bi-metallic complex
J. Comp. Chem., 2015, 36, 861–869

A. Martinez, B. Chatelet, J.-P. Dutasta, V. Robert, L. Di Bari, D. Padula, G. Pilet, V. Dufaud, L. Joucla
Remote control of helical chirality: thermodynamic resolution of a racemic mixture of CTV units by remote stereogenic centers
Org. Lett., 2015, 17, 500-503

A. Martinez, J.-P. Dutasta,V. Robert, Z. Dawei, G. Gao, L. Guy
A Fluorescent heteroditopic hemicryptophane cage for the selective recognition of choline phosphate
Chem. Comm., 2015, 51, 2679-2682

G. Marchand, J. Eng, I. Schapiro, A. Valentini, L. M. Frutos, E. Pieri, M. Olivucci, J. Léonard, E. Gindensperger
On the directionality of double bond photoisomerization dynamics induced by a single stereogenic center
J. Phys. Chem. Lett., 2015, 6, 599-604

C. Daniel
Photochemistry and photophysics of transition metal complexes : quantum chemistry
Coord. Chem. Rev., 2015, 282-283, 19-32

J. Eng, C. Gourlaouen, E. Gindensperger, C. Daniel
Spin-vibronic quantum dynamics for ultrafast excited-state processes
Account of Chemical Research, 2015, 48 (3), 809-817

M. Gueye, S. Haacke, S. Fusi, M. Olivucci,E. Gindensperger, J. Léonard
Ultrafast photoisomerization of chiral biomimetic molecular switches
Springer Proc. Physics, 2015, Vol. 162, 517-520

C. Gourlaouen, J. Eng, M. Otsuka, E. Gindensperger, C. Daniel
A quantum chemical interpretation of ultrafast luminescence decay and intersystem crossings in rhenium(I) carbonyl bipyridine complexes
J. Chem. Theo. Comp., 2015, 11(1), 99-110

M. Teci, E. Brenner, D. Matt, C. Gourlaouen, L. Toupet
“Hummingbird” behaviour of N-heterocyclic carbenes stabilises out-of-plane bonding of AuCl and CuCl units
Chem. Eur. J., 2015, 21, 10997-11000

M. Teci, E. Brenner, D. Matt, C. Gourlaouen, L. Toupet
N-Alkylfluorenyl-substituted N-heterocyclic carbenes as bimodal pincers
Dalton Trans., 2015, 44, 9260-9268

J. Eng, C. Daniel
Structural properties and UV−visible absorption spectroscopy of retinal-pyridyl-CN Re(I) carbonyl bipyridine complex: a theoretical study
J. Phys. Chem. A, 2015, 119(43), 10645-10653

T. Firmino, R. Marquardt, F. Gatti, D. Zanuttini, W. Dong
Full Quantum Calculations of the Diffusion Rate of Adsorbates.
In M.A. Chaer Nascimento, editor, Frontiers in Quantum Methods and Applications in Chemistry and Physics: Selected and Edited Proceedings of QSCP-XVIII (Paraty, Brazil, December 2013), Progress in Theoretical Chemistry and Physcis. Springer, Berlin, 2015

C. Daniel
Absorption spectroscopy, emissive properties, and ultrafast intersystem crossing processes in transition metal complexes: TD-DFT and spin-orbit coupling
in Density Functional Methods for Excited States, Topics in Current Chemistry N. Ferré, M. Filatov, M. Huix-Rotlant (Eds.), Published by Springer, 2015, Volume 368, pp 377-413, ISBN 978-3-319-22080-2

I. Barth, C. Daniel, E. Gindensperger, J. Manz, J. F. Pérez-Torres, A. Schild, C. Stemmle, D. Sulzer and Y. Yang
Intramolecular Nuclear Flux Densities
in Advances in Multi-Photon Processes and Spectroscopy, S. H. Lin, A. A. Villaeys, Y. Fujimura, Eds., 2015, Volume 22, 59-109




2014

R. Marquardt, J. Hénin, F. Dehez, C. Chipot
Dynamiques moléculaires quantiques et classiques
Actualité Chimique, 2014, n° 382-383, pp 56-62

D. Jacquemin, C. Daniel
Molécules et Lumière : Une histoire d’électrons
Actualité Chimique, 2014, n° 382-383, pp 93-99

T. Krah, N. Ben Amor, D. Maynau, J. A. Berger, V. Robert
A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations
J. Mol. Mod., 2014, 20, 2240-2246

A. Marjolin, C. Gourlaouen, C. Clavaguera, P. Ren, J.-P. Piquemal, J.-P. Dognon
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
J. Mol. Mod., 2014, 20, 1-7

M. Teci, E. Brenner, D. Matt, C. Gourlaouen, L. Toupet
irectional properties of fluorenylidene moieties in unsymmetrically substituted N-heterocyclic carbenes. Unexpected CH activation of a methylfluorenyl group with palladium. Use in palladium catalysed Suzuki-Miyaura cross coupling of aryl chlorides
Dalton Trans., 2014, 43, 12251- 12262

T. Firmino, R. Marquardt, F. Gatti, W. Dong
Diffusion rates for hydrogen on Pd(111) from molecular quantum dynamics calculations
J. Phys. Chem. Lett., 2014, 5, 4270-4274

B. M. Krishna, J. Lefèvre, R. Marquardt, G. A. Worth
Cu + NO scattering quantum dynamics
Int. J. Mass Spec., 2014, 365-366, 121-127

Y. Cornaton, E. Fromager
Double hybrid density-functional theory using the Coulomb-attenuating method
Int. J. Quantum Chem., 2014, 114, 1199

O. Franck, E. Fromager
Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule
Mol. Phys., 2014, 1684

S. Zhang, R. Pattacini, P. Braunstein, L. De Cola, E. Plummer, M. Mauro, C. Gourlaouen, C. Daniel
Synthesis, structure, and optical properties of Pt(II) and Pd(II) complexes with oxazolyl- and pyridyl-functionalized DPPM-type ligands : a combined experimental and theoretical study
Inorg. Chem., 2014, 53, 12739-12756

M. Kayanuma, C. Daniel, E. Gindensperger
Spectroscopic trends in a series of Re(I) α-diimine complexes as a function of the antenna/photisomerizable ligands : A TD-DFT and MS-CASPT2 study
Can. J. Chem., 2014, 92, 979-986

C. Gourlaouen, C. Daniel
Spin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy
Dalton Trans., 2014, 43, 17806-17819

T. Véry, D. Ambrosek, M. Otsuka, C. Gourlaouen, X. Assfeld, A. Monari, C. Daniel
Photophysical properties of Ru(II) polypyridyl DNA interlacators: effects of the molecular surroundings
Chem. Eur. J., 2014, 20, 12901-12910

C. Gourlaouen, C. Daniel, F. Durola, J. Frey, V. Heitz, J.-P. Sauvage, B. Ventura, L. Flamigni
NIR dual luminescence from an extended porphyrin: spectroscopy, photophysics and theory
J. Phys. Chem. A, 2014, 118, 3616-3624

H. Brahim, C. Daniel
Structural and spectroscopic properties of Ir(III) complexes with phenylpyridine ligands: absorption spectra without and with spin-orbit coupling
J. Comp. Theo. Chem., 2014, 1040-1041, 219-229

B. Chatelet, E. Jeanneau, J-P. Dutasta, V. Robert, A. Martinez, V. Dufaud
Role of pre-organization around the azaphosphatrane catalyst's active site in the conversion of CO2 to cyclic carbonates
Catal. Comm.,2014, 52, 26-30

A. Schmitt, V. Robert, J.-P. Dutasta, A. Martinez
Synthesis of the first water-soluble hemicryptophane host: selective recognition of choline in aqueous medium
Org. Lett., 2014, 16, 2374-2377

A. Domingo, D. Specklin, V. Rosa, S. Mameri, V. Robert, R. Welter
Probing the influence of the ligands on the magnetism of dinuclear manganese, iron, and chromium complexes supported by aroylhydrazone
Eur. J. Inorg. Chem., 2014, 16, 2374-2377

B. Meyer, A. Domingo, T. Krah, V. Robert
Charge transfer processes: the role of optimized molecular orbitals
Dalton Trans., 2014, 43, 11209-11215

T. Krah, N. Ben Amor, V. Robert
Switching magnetic interactions in the NiFe prussian blue analogue: an ab initio inspection
Phys. Chem. Chem. Phys., 2014, 16, 9509-9514

B.M. Krishna, J. Lefevre, R. Marquadt, G.A. Worth
Scattering quantum dynamics of NO with Cu
in P. Scheier, D. Stock, R. Wester, editors, Proc. 19th Int. Symposium on Atomic and Surface Physics and Related Topics, Obergurgl, Austria, page 72-75, Innsbruck, 2014, Innsbruck University Press




2013

Y. Sych, P. Bornhauser, G. Knopp, Y. Liu, T. Gerber, R. Marquardt, P. Radi
Perturbation facilitated two-color four-wave-mixing spectroscopy of C_3
J. Chem. Phys., 2013, 139, 154203

G. R. Desiraju, P. S. Ho, L. Kloo, A. C. Legon, R. Marquardt, P. Metrangolo, P. Politzer, G. Resnati, K. Rissane
Definition of the halogen bon
Pure Appl. Chem., 2013, 85, 1711-1713

Y. Shuku, R. Suizu, A. Domingo, C. J. Calzado, V. Robert, K. Awaga
Multidimensional network structures and versatile magnetic properties of intermolecular compounds of a radical–anion ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-dioxidei
Inorg. Chem., 2013, 52, 9921-9930

H. Kvapilova, I. Hoskovcova, M. Kayanuma, C. Daniel, S. Zalis
Electronic excitations in fischer-type Cr and W aminocarbene complexes: a combined ab initio and experimental study
J. Phys. Chem. A, 2013, 117, 11456-11463

S. Finck, J-T. Issenhuth, S. Despax, C. Sirlin, M. Pfeffer, C. Poidevin, C. Gourlaouen, A. Boeglin, C. Daniel
Structural and optical properties of new cyclometalated Ru (II) derived compounds
J. Organo. Chem., 2013, 760, 248-259

M. Sandroni, M. Kayanuma, M. Rebarz, H. Akdas-Kilig, Y. Pellegrin, H. Le Bozec, C. Daniel, F. Odobel
Heteroleptic diimine copper (I) complexes with large extinction coefficients: synthesis, quantum chemistry calculations and physico-chemical properties
Dalton Trans., 2013, 42, 14628-14638

C. Gourlaouen, C. Clavaguera, A. Marjolin, J.-P. Piquemal, J.-P. Dognon
Understanding the structure and electronic properties of Th4+-water complexes
Can. J. Chem., 2013, 91, 1D11

K. Monakhov, C. Gourlaouen, T. Zessin, G. Linti
Synthesis and crystal structure of a FeBi cluster compound with noncovalent low-valent Bi··πArene interactions
Inorg. Chem., 2013, 52, 6782-6784

A. Marjolin, C. Gourlaouen, C. Clavaguera, J.-P. Dognon, J.-P. Piquemal
Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes
Chem. Phys. Lett., 2013, 563, 25-29

F. Hild, N. Neehaul, F. Bier, M. Wirsum, C. Gourlaouen, S. Dagorne
Synthesis and structural characterization of various N,O,N-chelated aluminum and gallium complexes for the efficient ROP of cyclic esters and carbonates: how do aluminum and gallium derivatives compare?
Organometallics, 2013, 32, 587-598

A. Chantzis, T. Very, C. Daniel, A. Monari, X. Assfeld
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
Chem. Phys. Lett., 2013, 578, 133-137

A. Stoyanova, A. M. Teale, J. Toulouse, T. Helgaker, E. Fromager
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
J. Chem. Phys., 2013, 139, 134113

E. Hedegård, F. Heiden, S. Knecht, E. Fromager, H. J. Aa. Jensen
Assessment of charge-transfer excitations with time-dependent range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions
J. Chem. Phys., 2013, 139, 184308

N.A.G. Bandeira, D. Maynau, V. Robert, B. Le Guennic
Do π-π stacking interactions really play a role in the magnetic coupling mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) complexes? An ab initio inspection
Inorg. Chem., 2013, 52, 7980-7986

Y. Shuku, R. Suizu, A. Domingo, C. J. Calzado, V. Robert, K. Awaga
Multidimensional network structures and versatile magnetic properties of intermolecular compounds of a radical–anion ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-dioxide
Inorg. Chem., 2013, 52, 9921-9930

Y. Cornaton, A. Stoyanova, H. J. Aa. Jensen, E. Fromager
Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
Phys. Rev. A, 2013, 88, 022516

Y. Cornaton, O. Franck, A. M. Teale, E. Fromager
Analysis of double hybrid density-functionals along the adiabatic connection
Mol. Phys., 2013, 111, 1275

E. Fromager, S. Knecht, H. J. Aa. Jensen
Multi-configuration time-dependent density-functional theory based on range separation
J. Chem. Phys., 2013, 138, 084101

R. Marquardt, K. Sagui, J. Zheng, W. Thiel, D. Luckhaus, S. Yurchenko, F. Mariotti, M. Quack
A global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations
J. Phys. Chem. A., 2013, 117, 7502-7522

Y. Cornaton, B. M. Krishna, R. Marquardt
A new global and compact analytical representation of the potential energy surface of triatomic systems: application to copper nitrosyl and water
Mol. Phys., 2013, 111, 2263-2282

R. Marquardt
Theoretical methods for ultrafast spectroscopy
Chem. Phys. Chem., 2013, 14, 1350-1361

M. Vérot, S. A. Borshch, V. Robert
Spin filtering in molecular junction: magnetoresistance evaluation from wave-function calculations
J. Chem. Phys., 2013, 138, 094105

A. Domingo, M. Vérot, C. de Graaf, J. Novoa, F. Mota, V. Robert
Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
Phys. Chem. Chem. Phys., 2013, 15, 6982-6989

A. A. Danopoulos, K. YU. Monakhov, V. Robert, P. Braunstein, R. Pattacini, S. Conde-Guadaño, M. Hanton, R. P. Tooze
Angular distortions at benzylic carbons due to intra-molecular polarization-induced metal–arene interactions: a case study with open-shell Cr(II) NHC complexes
Organometallics, 2013, 32, 1842-1850

O. Perraud, J.B. Tommasino, V. Robert, B. Albela, L. Khrouz, L. Bonneviot, J.P. Dutasta, M. Martinez
Hemicryptophane-assisted electron transfer: a structural and electronic study
Dalton Trans., 2013, 42, 1530-1534

M. Sandroni, M. Kayanuma, A. Planchat, N. Szuwarski, E. Blart, Y. Pellegrin, C. Daniel, M. Boujtita, F. Odobel \
First application of the HETPHEN concept to new heteroleptic bis(diimine) copper(I) complexes as sensitizers in dye sensitized solar cells
Dalton Trans., 2013, 42, 10818-10827

M. Atsumi, R. Lindh, L. González, C. Gourlaouen, C. Daniel
Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M= Cu, Ag, Au)
Phys. Chem. Chem. Phys., 2013, 15, 10151-10157

R. Marquardt, M. Quack
Physical chemistry and chemical physics: a survey
Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, J. Reedijk editor, Elsevier, 2013

M. Verdaguer, V. Robert
Fundamentals, principles and concepts of molecular magnetism and spintronics
Comprehensive Inorganic Chemistry, Elsevier, 2013, Volume 8, Chapter 8.04, pp 131-189

M. Vérot, S. Borshch, V. Robert
Imaging and manipulating molecular orbitals
Advances in Atoms and Single Molecule Machines, Comprehensive Inorganic Chemistry, Springer Series, 2013, Volume III




2012

B. M. Krishna, R. Marquardt
Ab initio calculations of the lowest electronic states in the CuNO system
J. Chem. Phys., 2012, 136, 244303

M. Sala, S. Guérin, F. Gatti,R. Marquardt, H.-D. Meyer
Laser-Induced Enhancement of tunneling in NHD2
J. Chem. Phys., 2012, 136, 194308

F. Gatti, R. Marquardt
Stereomutation in vibrationally excited NHD2
Comp. Theo. Chem., 2012, 990, 90-93

R. Marquardt
Non linear adjustments with external conditions
J. Math. Chem., 2012, 50, 577-587

R. Heydová, E. Gindensperger, R. Romano, J. Sýkora, A. Vlček Jr, S. Záliš, C. Daniel
Spin–orbit treatment of UV–vis absorption spectra and photophysics of rhenium(I) carbonyl–bipyridine complexes: MS-CASPT2 and TD-DFT analysis
J. Phys. Chem., 2012, A 116, 11319-11329

M. Kayanuma, E. Gindensperger, C. Daniel
Inorganic photoisomerization: the case study of rhenium(I) complexes
Dalton Trans., 2012, 41, 13191-13203

M. M. Alam, E. Fromager
Metallophilic interactions in A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) from range-separated density-functional perturbation theory
Chem. Phys. Lett., 2012, 554, 37

K. Monakhov, C. Gourlaouen, P. Braunstein
Stabilisation of a triply-bridging cyclopentadienyl ligand in a tetrapalladium cluster
Chem. Commun., 2012, 48, 8317-8319

A. Vibók, A. Csehi, E. Gindensperger, H. Köppel, G. J. Halasz
Quantum dynamics through conical intersections: combining effective modes and quadratic couplings
J. Phys. Chem., 2012, A 116, 2629

G.J. Halasz , A. Papp, E. Gindensperger, H. Köppel, A. Vibók
Short-time dynamics through conical intersections in macrosystems: quadratic coupling extension
Prog. Theo. Chem. Phys., 2012, 22, 285

H. Brahim, C. Daniel, A. Rahmouni
Spin-orbit absorption spectroscopy of transition metal hydrides: a TD-DFT and MS-CASPT2 study of HM(CO)5 (M = Mn, Re)
Int. J. Q. Chem., 2012, 112 (9), 2085-2097

M. Kayanuma, N. Bera, M. Sandroni, Y. Pellegrin, E. Blart, F. Odobel, C. Daniel
Structures and spectral properties of heteroleptic copper(I) complexes: a theoretical study based on density functional theory
Comptes Rendus Chimie, 2012, 15, 255-266

N.A.G. Bandeira, C. Daniel, A. Trifonov, M.J. Calhorda
Electronic structure of ytterbium bis-indenyl and -cyclopentadienly -diimine complexes: A DFT and MS-CASPT2 investigation
Organometallics, 2012, 31, 4693-4700

K. Monakhov, C. Gourlaouen
On the insertion of ML2 (M = Ni, Pd, Pt; L = PH3) into the E–Bi Bond (E = C, Si, Ge, Sn, Pb) of a bicyclo[1.1.1]pentane motif: a case for a carbenoid-stabilized Bi(0) species?
Organometallics, 2012, 31, 4415-4428

A. Marjolin, C. Gourlaouen, C. Clavaguéra, P.Y. Ren , J.C. Wu, N. Gresh, J.-P. Dognon, J.-P. Piquemal
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: froms gas-phase energetics to hydration free energies
Theor. Chem. Acc., 2012, 131, 1198

Y.K. Monakhov, C. Gourlaouen, R. Pattacini, P. Braunstein
Heptabismuthate [bi(7)i(24)](3-): a main group element anderson-type structure and its relationships with the polyoxometalates
Inorg. Chem., 2012, 51 (3), 1562-1568

T. Krah, N. Suaud, A. Zanchet, V. Robert, N. Ben Amor
Vacancy-induced deformation in a CoFe prussian blue analogue a theoretical investigation
Eur. J. Inorg. Chem., 2012, 5777-5783

J.B. Tommasino, G. Chastanet, B. Le Guennic, V. Robert, G. Pilet
A 1D coordination polymer built on asymmetric μ1,1,3-azide bridge: from unusual topology to magnetic properties and Cu(II)/Cu(I) redox reversibility
N. J. Chem., 2012, 36, 2228-2235

J.B. Tommasino, G. Pilet, G. Novitchi, V. Robert, D. Luneau
Tailoring antibacteria agents: sulfonamide-based dinuclear and 1D polymer Cu(II) complexes
Polyhed., 2012, 37, 27-34

A.A. Danopoulos, P. Braunstein, M. Wesolek, K.Y. Monakhov, P. Rabu, V. Robert
Three-coordinate Iron(II) N-Heterocyclic carbene alkyl complexes
Organometallics, 2012, 31, 4102-4105

M. Vérot, N. Bréfuel, J. Pécaut, C. Train, V. Robert
Seeking for the hidden magnetic phenomena by theoretical means in a thiooxoverdazyl adduct
Chem-Asian, J. 2012, 7, 380-386

M.Y. Tsuchiizu, Y. Omori, Y. Suzumura, M.L. Bonnet, V. Robert
Ab initio derivation of multi-orbital extended hubbard model for molecular crystals
J. Chem. Phys., 2012, 136136, 044519

O. Perraud, S. Lefevre, V. Robert, A. Martinez, J.P. Dutasta
Hemicryptophane host as efficient primary alkylammonium ion receptor
Org. Biomol. Chem., 2012, 160136, 1056-1059

M. Vérot, S.A. Borshch, V. Robert
Importance of a multiconfigurational description for molecular junctions
Chem. Phys. Lett., 2012, 519-520, 125-129

O. Perraud, V. Robert, H. Gornitzka, A. Martinez, J.P. Dutasta
Gathering cation-π and anion-π interactions for zwitterions recognition
Angew. Chem. Int. Ed., 2012, 51, 504-508

M. Kepenekian, V. Robert, C. Boileau, J.P. Malrieu
Excitonic approach to the charge gap in 1D and honeycomb hubbard systems
Phys. Chem. Chem. Phys., 2012, 14, 1381-1388

Y. Miyoshi, K. Takahashi, T. Fujimoto, T. Yoshikawa, M. Matsushita, Y. Ohuchi, M. Kepenekian, V. Robert, M.P. Donzello, C. Ercolani, K. Awaga
Crystal structure, spin polarization, solid-state electrochemistry and high n-type carrier mobility of a paramagnetic semiconductor: vanadyl tetrakis(thiadiazole)porphyrazine
Inorg. Chem., 2012, 51, 456-462

B. Nikoobakht, H. Köppel,E. Gindensperger, L. S. Cederbaum
Efficient computation of adiabatic populations in multi-mode vibronic systems: theory, implementation and application
J. Chem. Phys., 2012, 137, 114110

Y. Cornaton, R. Marquardt
Toward a new global potential energy surface for the H2O HF complex
In R. Marquardt, M. Lewerenz, O. Dutuit, editors, Proc. 18th Int. Symposium on Atomic and Surface Physics and Related Topics, L'Alpes d'Huez, France, page 151-154, Innsbruck, 2012, Innsbruck University Press

T. Firmino, R. Marquardt
Toward the quantum dynamics of the frustrated translation in H2/Cu(100)
In R. Marquardt, M. Lewerenz, O. Dutuit, editors, Proc. 18th Int. Symposium on Atomic and Surface Physics and Related Topics, L'Alpes d'Huez, France, page 170-173, Innsbruck, 2012, Innsbruck University Press

B. M. Krishna, R. Marquardt
Developping new accurate ab initio PES for metal nitrosyls
In R. Marquardt, M. Lewerenz, O. Dutuit, editors, Proc. 18th Int. Symposium on Atomic and Surface Physics and Related Topics, L'Alpes d'Huez, France, page 218-222, Innsbruck, 2012, Innsbruck University Press

E. R. Cohen, T. Cvitas, J. G. Frey, B. Holmström, K. Kuchitsu, R. Marquardt, I. Mills, F. Pavese, M. Quack, J. Stohner, H.L. Strauss, M. Takami, A.J. Thor
Grandeurs, unités et symboles de la chimie physique
De Boeck, Bruxelles, 2012, Traductin de la 3ème édition anglaise par R. Marquards, M. Mottet, F. Rouquérol, J. Toullec




2011

B. Nikoobakht, H. Koeppel,E. Gindensperger, L. S. Cederbaum
Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
J. Chem. Phys., 2011, 135, 174110

Y. Pellegrin, M. Sandroni, E. Blart, A. Planchat, M. Evain, N.C. Bera, M. Kayanuma, M. Sliwa, M. Rebarz , O. Poizat, C. Daniel, F. Odobel
New heteroleptic bis-phenanthroline Copper(I) complexes with dipyridophenazine or imidazole fused phenanthroline ligands: spectral, electrochemical and quantum chemical studies
Inorg. Chem., 2011, 50, 11309-11322

E. Fromager
Rigorous formulation of two-parameter double-hybrid density-functionals
J. Chem. Phys., 2011, 135, 244106

E. Fromager, H. J. A. Jensen
Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory
J. Chem. Phys., 2011, 135, 034116

R. Marquardt
Non linear adjustments with external conditions
J. Math. Chem., 2011, DOI 10.1007/s10910-011-9819-2

M. Besora, C. Gourlaouen, B. Yates, F. Maseras
Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes
Dalton Trans., 2011, 40, 11089-11094

M. Kayanuma, C. Daniel, H. Köppel, E. Gindensperger
Photophysics of isomerizable Re(I) complexes: a theoretical analysis
Coord. Chem. Rev., 2011, 255, 2693-2703

R. Bakova, M. Chergui, C. Daniel, A. Vlcek, S. Zalis
Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin-orbit calculations of [Re(imidazole)(CO)3(phen)]+
Coord. Chem. Rev., 2011, 255, 975-989

C. Gourlaouen, O. Parisel, H. Gérard
Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles Molecular Dynamics
Dalton Trans., 2011, 40, 11282-11288

M. Vérot, J.B. Rota, M. Kepenekian, B. Le Guennic, V. Robert
Magnetic and conduction properties in 1D organic radical materials: an ab initio inspection for a challenging quest
Phys. Chem. Chem. Phys., 2011, 13, 6657–6661

R. Marquardt
On the simulation of photoelectron signals following simple level schemes
Faraday Discuss. Chem. Soc., 2011, 150, 509 DOI 10.1039/C1FD90004H

Y. Ma, N. Bandeiera, V. Robert, E.Q. Gao
Combined experimental and theoretical studies on the magnetic properties of manganese(II) compounds with mixed isocyanate and carboxylate bridges
Chem. Eur. J., 2011, 17, 1988-1998

O. Perraud, V. Robert, A. Martinez, J.P. Dutasta
Cooperative effect in ion-pairs recognition by a ditopic hemicryptophane host
Chem. Eur. J., 2011, 17, 4177-4182

L. Norel, J.B. Rota, L.M. Chamoreau, G. Pilet, V. Robert, C. Train
Spin transition and exchange interaction: janus visions of supramolecular spin coupling between face-to-face verdazyl radicals
Angew. Chem. Int. Ed., 2011, 123, 7266-7269

J. Sanchez Costa, N.A.G. Bandeiera, B. Le Guennic, V. Robert, P. Gamez, G. Chastanet, L. Ortiz-Frade, L. Gasque
Coexistence of intramolecular ligand-mediated and through hydrogen-bond magnetic interactions in a chain of dicopper(II) units
Inorg. Chem., 2011, 50, 5696-5705

M. Kepenekian, V. Vetere, A. Calborean, B. Le Guennic, P. Maldivi, V. Robert
A new road towards redox bistability through the inspection of manganese porphyrins
Chem. Eur. J., 2011, 17, 12045-12050

M. Kepenekian, V. Vetere, A. Calborean, B. Le Guennic, P. Maldivi, V. Robert
Towards reliable DFT investigations of Mn-porphyrins through CASPT2/DFT comparison
J. Chem. Theo. Comput., 2011, 7, 3532-3539

R. Marquardt, M. Quack
Global analytical potential energy surfaces for high-resolution molecular spectroscopy and reaction dynamics
Handbook of High Resolution Spectroscopy, 2011, Chapter 13. John Wiley, Chichester, 511-550

I. Burghardt, K.H. Hughes, H. Tamura, E. Gindensperger, H. Köppel, L.S. Cederbaum
Conical intersections coupled to an environment
Conical Intersections: Theory, Computation and Experiment, Advanced Series in Physical Chemistry, H. Köppel, D.R. Yarkony, W. Domcke (Eds.), Published by World Scientific, Singapore, 2011, Volume 17, 301-346




2010

R. Marquardt, M. Sanrey, F. Gatti, F. Le Quéré
Full-dimensional quantum dynamics of vibrationally highly excited NHD2,
J. Chem. Phys, 133, 174302, 2010

Figgen D., Saue T., Schwerdtfeger P.
Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z=H, F, Cl, Br, or I) ,
J. Of Chemical Physics, 132 (23), 234310, 2010

CDe Montigny Frederic, Bast Radovan, Gomes Andre Severo Pereira, Pilet Guillaume, Vanthuyne Nicolas, Roussel Christian, Guy Laure, Schwerdtfeger Peter, Saue Trond, Crassous Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study,
Phys Chem Chem Phys, 12 (31), 8792, 2010

Villaume Sebastien, Saue Trond, Norman Patrick
Linear complex polarization propagator in a four-component Kohn-Sham framework,
J. Of Chemical Physics, 133 (6), 064105, 2010

Darquie Benoit, Stoeffler Clara, Shelkovnikov Alexander, Daussy Christophe, Amy-Klein Anne, Chardonnet Christian, Zrig Samia, Guy Laure, Crassous Jeanne, Soulard Pascale, Asselin Pierre, Huet Therese R, Schwerdtfeger Peter, Bast Radovan, Saue Trond
Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy,
CHIRALITY, 22 (10), 870, 2010

Hélène Bolvin
Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation Size Really Matters ,
European Journal of Inorganic Chemistry , 15, 2221, 2010

Gomes Andre Severo Pereira, Visscher Lucas, Bolvin Helene, Saue Trond, Knecht Stefan, Fleig Timo, Eliav Ephraim
The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies,
J. of ChemicalL Physics, 133 (6), 064305, 2010

Issenhuth Jean-Thomas, Notter Francois-Paul, Dagorne Samuel, Dedieu Alain, Bellemin-Laponnaz Stephane
Mechanistic Studies on the Copper-Catalyzed Hydrosilylation of Ketones
Eur. J. of Inorg. Chem., 4, 529, 2010 Download

Marquardt Roberto, Cuvelier Frederic, Olsen Roar A, Baerends Evert Jan, Tremblay Jean Christophe, Saalfrank Peter
A new analytical potential energy surface for the adsorption system CO/Cu(100)
J. of Chem. Phys., 132 (7), 074108, 2010 Download

Emmanuel Fromager, Renzo Cimiraglia, Hans Jorgen Aa. Jensen
Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be-2, Mg-2, and Ca-2
PHYSICAL REVIEW A, 81 (2), 024502, 2010 Download

Etienne Gindensperger, Horst Köppel, Chantal Daniel
Mechanism of visible-light photoisomerization of a rhenium(I) carbonyl-diimine complex
< Chemical Communication, 46, 8225-8227, 2010 Download

Etienne Gindensperger, Alexandre Haegy, Chantal Daniel, Roberto Marquardt
Ab initio study of the electronic excited-state properties of tryptophan in teh gas phase: the role of alanyl side-chain conformations,
Chemical Physics, 374, 104-110, 2010 Download

David Ambrosek, Pierre-François Loos, Xavier Assfeld, Chantal Daniel
A theoretical study of Ru(II) polypyridyl DNA intercalators Structure and electronic absorption spectroscopy of [Ru(phen)2dppz]2+ and [Ru(tap)2dppz]2+ complexes intercalated in guanine-cytosine base pairs
Journal of Inorg. Biochem., 104, 893-901, 2010 Download




2009

François-Paul Notter, Hélène Bolvin
Optical and magnetic properties of the 5f(1)AnX(6)(q-) series: A theoretical study
J. of Chem. Phys., 130 (18), 184310, 2009

Emmanuel Fromager, Florent Real, Pernilla Wahlin, Ulf Wahlgren, Hans Jorgen Aa Jensen
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f(0) actinide species
J. of Chem. Phys., 131 (5), 054107, 2009 Download

Miroslav Ilia&scaron, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
J. Chem. Phys., 131, 124119, 2009, Download

Jetze Sikkema, Lucas Visscher, Trond Saue, Miroslav Ilia&scaron
The molecular mean-field approach for correlated relativistic calculations
J. Chem. Phys., 131, 124116, 2009 Download

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, Download

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, Download

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 Download

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, Download

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, Download

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, Download

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, Download

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, Download

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 Jorgen 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 Download

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, Download




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 Download

L.F. Chibotaru, A. Ceulemans, H. Bolvin
The unique definition of the g tensor of a Kramers doublet
Phys. Rev. Lett., 101, 033003, 2008 Download

Paulo Jorge Costa, Maria José Calhorda, Sébastien Villaume, Chantal Daniel
Photoinduced Cleavage in CH3ReO3: Excited State Dynamics
New J. Chem., 32, 1904-1909, 2008 Download

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 Download

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 Download

Radovan Bast, Andreas He&szlig;elmann, 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 Download

Johan Henriksson, Trond Saue, Patrick Norman
Quadratic response functions in the relativistic four-component Kohn-Sham approximation
J. Chem. Phys., 128, 024105, 2008 Download




2007

R. Marquardt, K. Sagui
A complete list of symmetry adapted expressions to the fourth power for compact bending potentials in molecules with C3v and Td symmetry from a general symbolic algebra program
Mol. Phys., 105, 1157&#8211;1169, 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 Download

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 Download

Nadia Ben Amor, David Ambrosek, Chantal Daniel, Roberto Marquardt
Photodissociation dynamics of trimethyl iodide
Chem. Phys. , 338 (2), 81-89, 2007 Download

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 Download

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 Download

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 Download

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 Download

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 Download

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 Download

Miroslav Ilias, T. Saue
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
J. Chem. Phys. , 126, 064102, 2007 Download




2006

P. J. Costa, M. J. Calhorda, J. Bossert, C. Daniel, C. C. Romao
Photochemistry of methyltrioxorhenium revisisted: A DFT/ TDDFT and CASSCF/MS-CASPT2 theoretical study
Organometallics, 25, 5235-5241, 2006 Download

Leticia Gonzalez, Chantal Daniel
Photochemistry of CH3Mn(CO)5: a multiconfiguration ab initio study
J. Comp. Chem. , 27, 1781-1786, 2006 Download

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 Download

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 Download

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 Download

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 Download

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

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 Download

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 Download

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 Download

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 (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)
J. Comp. Chem., 27, 142, 2006 Download

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 Download




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 Download

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 Download

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 Download

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 Download

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 Download

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 Download

T. Saue
Spin-interactions and the non-relativistic limit of electrodynamics
T. Saue
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 Download

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. 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 Download

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 Download

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 Download

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 Download

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




 
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