Insights into the Complexity of Interfering Weak Interactions in Host-Guest Systems
D. Zhang, B. Chatelet, E. Serrano, O. Perraud , J-P Dutasta, V. Robert, A. Martinez
Chem. Phys. Chem.i 2015, in press

Discovery of the K4 Structure Formed by a Triangular π Radical Anion, NDI-&Delta
A. Mizuno, Y. Shuku, R. Suizu, M. Matsushita, M. Tsuchiizu, D. Reta Mañeru, F. Illas, V. Robert, K. Awaga
J. Am. Chem. Soc. 2015, 137, 7612-7615

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

Experimental and Theoretical Investigations of the Stereoselective Synthesis of P-Stereogenic Phosphine Oxides
L. Copey, L. Jean-Gérard, E. Framery, G. Pilet, V. Robert, B. Andrioletti
Chem. A. Eur. J. 2015, 21, 9057–9061

Perturbation-Facilitated Detection of the First Quintet-Quintet Band in C2
P. Bornhauser, R. Marquardt, C. Gourlaouen, G. Knopp, M. Beck, T. Gerber, J. A. van Bokhoven, P. P. Radi.
J. Chem. Phys. 2015, 142(9):094313

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

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

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

A Computational Mechanistic Investigation of Hydrogen Production in Water with the RhIII(dmbpy)2Cl2+/RuII(bpy)32+/ascorbic acid photocatalytic system
M. Kayanuma, T. Stoll, C. Daniel, F. Odobel, J. Fortage, A. deronzier, M.N. Collomb
Phys. Chem. Chem. Phys. 2015, Volume 17, 10497-10509

Spectroscopy and Photophysics Involving Transition Metal Complexes, Theoretical Perspectives
C. Daniel
Elsevier: Chemistry, Molecular Sciences and Chemical Engineering 21 February 2015

Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling
C. Daniel
Springer International Publishing Switzerland 2015 - Topics in Current Chemistry 2015, livre juillet 2015 - 635

Electron Reorganization Triggered by Electron Transfer: the Inter-Valence Charge Transfer of a Fe3+/Fe2+ bi-Metallic Complex
A. Domingo, C. de Graaf, C. Angeli, V. Robert
J. Comp. Chem. 2015, 36, 861–869

Remote Control of Helical Chirality: Thermodynamic Resolution of a Racemic Mixture of CTV Units by Remote Stereogenic Centers
A. Martinez; B. Chatelet; J.-P. Dutasta; V. Robert; L. Di Bari; D. Padula; G. Pilet; V. Dufaud; L. Joucla
Org. Lett. 2015, 17, 500-503

A Fluorescent Heteroditopic Hemicryptophane Cage for the Selective Recognition of Choline Phosphate
A. Martinez; J.-P. Dutasta; V. Robert; Z. Dawei; G. Gao; L. Guy
Chem. Comm. 2015, 51, 2679-2682

On the Directionality of Double Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center
G. Marchand, J. Eng, I. Schapiro, A. Valentini, L. M. Frutos, E. Pieri, M. Olivucci, J. Léonard and E. Gindensperger
J. Phys. Chem. Lett. 2015, 6, 599-604

Photochemistry and Photophysics of Transition Metal Complexes : Quantum Chemistry
C Daniel
Coord. Chem. Rev., 282-283 (2015) 19-32.

Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes
J. Eng, C. Gourlaouen, E. Gindensperger and C. Daniel
Account of Chemical Research 2015, 48 (3), 809-817

Ultrafast Photoisomerization of Chiral Biomimetic Molecular Switches
M. Gueye, S. Haacke, S. Fusi, M. Olivucci, E. Gindensperger and J. Léonard
Springer Proceedings in Physics Vol. 162, in press (2015)

A Quantum Chemical Interpretation of Ultrafast Luminescence Decay and Intersystem Crossings in Rhenium(I) Carbonyl Bipyridine Complexes
C. Gourlaouen, J. Eng, M. Otsuka, E. Gindensperger and C. Daniel
J. Chem. Theory Comput. 11(1), 99-110 (2015)

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


Intramolecular Nuclear Flux Densities
I. Barth, C. Daniel, E. Gindensperger, J. Manz, J. F. Torres, A. Schild, D. Sulzer, C. Stemmle, Y. Yang
In Advances in Multiphoton Processes and Spectroscopy Vol 22 , Eds Y. Fujimura, S. H. Lin, A. A. Villaeys (World Scientific, New Jersey) ISBN 978-981-4619-03-5 (2014) pp. 59-109.

A Rational Reduction of CI Expansions: Combining Localized Molecular Orbitals and Selected Charge Excitations
T. Krah, N. Ben Amor, D. Maynau, J. A. Berger, V. Robert
J. Mol. Mod. 2014, 20, 2240-2246

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

Directional 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
M. Teci ; E. Brenner ; D. Matt, C. Gourlaouen ; L. Toupet
Dalton Trans. 2014, 43, 12251-12262

Diffusion rates for hydrogen on Pd(111) from molecular quantum dynamics calculations
Thiago Firmino, Roberto Marquardt, Fabien Gatti, and Wei Dong
The Journal of Physical Chemistry Letters,2014 5 (24): 4270-4274

Dynamiques moléculaires quantiques et classiques
R. Marquardt, J. Hénin, F. Dehez, and C. Chipot
L'Actualité Chimique, 382-383: 56, 2014

Cu + NO Scattering Quantum Dynamics
B. Murali Krishna, J. Lefèvre, R. Marquardt, and G. A. Worth
Int. J. Mass Spec., 365-366: 121-127, 2014.

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

Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule
O. Franck and E. Fromager
Mol. Phys. 112, 1684 (2014).

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
S Zhang, R Pattacini, P Braunstein, L De Cola, E Plummer, M Mauro, C Gourlaouen, C Daniel
Inorg. Chem., 53(24) (2014) 12739-12756

Spectroscopic trends in a series of Re(I) a-diimine complexes as a function of the antenna/photisomerizable ligands : A TD-DFT and MS-CASPT2 study
M Kayanuma, C Daniel, E Gindensperger Canadian Journal of Chemistry (2014) 92 (10), 979-986

Absorption Spectroscopy, Emissive Properties and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling
C Daniel
Topics in Current Chemistry Pub. Springer-Verlag Heidelberg, Vol. XXX Density-Functioanl Methods for Excited States N. Ferré, M. Filatov, M. Huix-Rotland in press 2014

Spin-Orbit Effects in Square-Planar Pt(II) Complexes with Bidentate and Terdentate Ligands: Theoretical Absorption/Emission Spectroscopy
C Gourlaouen, C Daniel
Dalton Transaction 43 (47) (2014) 17806-17819

Photophysical Properties of Ru(II) polypyridyl DNA Interlacators : Effects of the Molecular Surroundings
T Véry, D Ambrosek, M Otsuka, C Gourlaouen, X Assfeld, A Monari, C Daniel
Chem. Eur. J., 20(40) (2014) 12901-12910.

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

Structural and spectroscopic properties of Ir(III) compelxes with phenylpyridine ligands : Absorption spectra without and with spin-orbit coupling
H Brahim and C Daniel
Computational and Theoretical Chemistry, 2014, 10401041 (15), 219-229.

Role of Pre-organization around the Azaphosphatrane Catalyst's Active Site in the Conversion of CO2 to Cyclic Carbonates
B. Chatelet, E. Jeanneau, J.-P. Dutasta, V. Robert, A. Martinez, V. Dufaud
Catal. Comm., 52, 26-30, 2014

Synthesis of the First Water-Soluble Hemicryptophane Host: Selective Recognition of Choline in Aqueous Medium
A. Schmitt, V. Robert, J.-P. Dutasta, A. Martinez
Org. Lett., 16, 2374-2377, 2014

Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone
A. Domingo, D. Specklin, V. Rosa, S. Mameri, V. Robert, R. Welter
Eur. J. Inorg. Chem., 16, 2374-2377, 2014

Charge Transfer Processes: the Role of Optimized Molecular Orbitals
B. Meyer, A. Domingo, T. Krah, V. Robert
Dalton Trans. 2014, 43, 11209-11215

Switching Magnetic Interactions in the NiFe Prussian Blue Analogue: an Ab Initio Inspection
T. Krah, N. Ben Amor, V. Robert
Phys. Chem. Chem. Phys. 16, 9509-9514 , 2014


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

Physical Chemistry and Chemical Physics: A survey.
R. Marquardt and M. Quack
In Reedijk, J., editor, Elsevier Refernce Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, Waltham, MA, 2013.

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

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
Y. Shuku, R. Suizu, A. Domingo, C. J. Calzado, V. Robert, K. Awaga
Inorg. Chem. 2013, 52, 9921–9930

Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined Ab-Initio and Experimental Study
H Kvapilova, I Hoskovcova, M Kayanuma, C Daniel, S Zalis
J. Phys. Chem. A, 2013, 117 (45), pp 11456–11463 Download

Structural and optical properties of new cyclometalated Ru (II) derived compounds
Sidonie Finck, Jean-Thomas Issenhuth, Stéphane Despax, Claude Sirlin, Michel Pfeffer, Corentin Poidevin, Christophe Gourlaouen, Alex Boeglin, Chantal Daniel
Journal of Organometallic Chemistry 2013, 760, 248-259 Download

Heteroleptic diimine copper (I) complexes with large extinction coefficients: synthesis, quantum chemistry calculations and physico-chemical properties
M Sandroni, M Kayanuma, M Rebarz, H Akdas-Kilig, Y Pellegrin, H Le Bozec, C Daniel, F Odobel
Dalton Trans. 42(40) (2013) 14628-14638 Download

Understanding the structure and electronic properties of Th4+-water complexes
Christophe Gourlaouen, Carine ClavaguŽra, Aude Marjolin, Jean-Philip Piquemal, and Jean-Pierre Dognon
Can. J. Chem. 91: 1Ð11 (2013) Download

Synthesis and Crystal Structure of a FeBi Cluster Compound with Noncovalent Low-Valent Bi···πArene Interactions
Monakhov, Kirill Yu.; Gourlaouen, Christophe; Zessin, Thomas; Linti, Gerald
Inorganic Chemistry 2013, 52(12), 6782-6784

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

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?
Hild, Frederic; Neehaul, Nirvana; Bier, Frederic; Wirsum, Morgane; Gourlaouen, Christophe; Dagorne, Samuel
Organometallics 2013, 32(2), 587-598

Theoretical Evidence of Photo-Induced Charge Transfer from DNA to Intercalated Ruthenium (II) Organometallic Complexes
A Chantzis, T Very, C Daniel, A Monari, X Assfeld
Chemical Physics Letters , 2013, 578, 133-137

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

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
E. Hedegård, F. Heiden, S. Knecht, E. Fromager, and H. J. Aa. Jensen
J. Chem. Phys., 139, 184308 (2013) Download

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
Nuno A. G. Bandeira; D. Maynau; V. Robert ; B. Le Guennic
Inorg. Chem. , 2013, 52, 7980–7986

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
Y. Shuku; R. Suizu; A. Domingo, C. J. Calzado; V. Robert ; K. Awaga
Inorg. Chem. , 2013, 52, 9921–9930

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

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

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

A Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level Ab Initio Calculations
R. Marquardt, K. Sagui, J. Zheng, W. Thiel, D. Luckhaus, S. Yurchenko, F. Mariotti, and M. Quack
J. Phys. Chem. A, 117: 7502-7522, 2013.

A New Global and Compact Analytical Representation of the Potential Energy Surface of Triatomic Systems: Application to Copper Nitrosyl and Water
Y. Cornaton, B. M. Krishna, and R. Marquardt
Mol. Phys., 111: 2263-2282, 2013. Theoretical Methods for Ultrafast Spectroscopy
R. Marquardt
ChemPhysChem, 14: 1350-1361, 2013.

Spin Filtering in Molecular Junction : Magnetoresistance Evaluation from Wave-Function Calculations
Vérot, M.; Borshch, S. A.; Robert, V.
J. Chem. Phys. 2013, 138, 094105

Impact of Short and Long-Range Effects on the Magnetic Interactions in Neutral Organic Radical-Based Materials
Domingo, A.; Vérot, M.; de Graaf, C.; Novoa, J.; Mota, F.; Robert, V.
Phys. Chem. Chem. Phys. 2013, 15, 6982-6989

Angular Distortions at Benzylic Carbons due to Intra-molecular Polarization-Induced Metal-Arene Interactions: a Case Study with Open-Shell Cr(II) Complexes
A. A. Danopoulos, A. A.; Monakhov, K. Y.; Robert, V.;Braunstein, P.; Pattacini, R.; Conde-Guadano, S.; Hanton, M.; Toozec, R. P.
Organometallics 2013, 32, 1842-1850

Hemicryptophane-assisted Electron Transfer: a Structural and Electronic Study
Perraud, O.; Tommasino, J.B.; Robert, V.; Albela, B.; Khrouz, L.; Bonneviot, L.; Dutasta, J.P.; Martinez, M.
Dalton Trans. 2013, 42, 1530-1534

First application of the HETPHEN concept to new heteroleptic bis(diimine) copper(I) complexes as sensitizers in dye sensitized solar cells
Martina Sandroni, Megumi Kayanuma, Aurélien Planchat, Nadine Szuwarski, Errol Blart, Yann Pellegrin, Chantal Daniel, Mohammed Boujtita, Fabrice Odobel
Dalton transactions (Cambridge, England: 2003) 42 (30) (2013) 10818-10827.

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)
M Atsumi, R Lindh, L González, C Gourlaouen, C Daniel
Phys Chem Chem Phys. 2013 Jul 7;15(25):10151-10157/

Publications 2004 - 2012


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

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

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

Non Linear Adjustments with External Conditions
R. Marquardt
J. Math. Chem., 50: 577-587, 2012.

Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium (I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis
R Heydová, E Gindensperger, R Romano, J Sýkora, A Vlček Jr, S Záliš, C Daniel
The Journal of Physical Chemistry, A 116 (46) (2012) 11319-11329. Download

Inorganic photoisomerization: the case study of rhenium(I) complexes
M. Kayanuma, E. Gindensperger and C. Daniel
Dalton Transactions 41 (42), 13191-13203 2012

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

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

Quantum Dynamics through Conical Intersections: Combining Effective Modes and Quadratic Couplings
A. Vibok, A. Csehi, E. Gindensperger,H. Koeppel, G. J. Halasz,
J. Phys. Chem. A 116, 2629, 2012

Short-Time Dynamics Through Conical Intersections in Macrosystems: Quadratic Coupling Extension
Gabor J. Halasz , Attila Papp, Etienne Gindensperger, Horst Köppel , Agnes Vibok
Progress in Theoretical Chemistry and Physics, 22, 285, 2012

Spin-Orbit absorption spectroscopy of transition metal hydrides : a TD-DFT and MS-CASPT2 study of HM(CO)5 (M = Mn, Re),
Houari Brahim, Chantal Daniel, Ali Rahmouni
International Journal of Quantum Chemistry, 112 (9), 2085-2097, 2012 Download

Structures and spectral properties of heteroleptic copper(I) complexes : A theoretical study based on density functional theory
Megumi Kayanuma, Narayan Bera, Martina Sandroni, Yann Pellegrin, Errol Blart, Fabrice Odobel, Chantal Daniel
Comptes Rendus Chimie, 15, 255-266, 2012 Download

Electronic Structure of Ytterbium Bis-indenyl and -cyclopentadienly alpha-diimine Complexes : A DFT and MS-CASPT2 investigation,
Nuno A. G. Bandeira, Chantal Daniel, Alexander Trifonov, Maria José Calhorda ,
Organometallics, 31, 4693-4700, 2012 Download

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?,
K. Monakhov, C. Gourlaouen ,
Organometallics, 31, 4415-4428, 2012

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: froms gas-phase energetics to hydration free energies,
Aude Marjolin, Christophe Gourlaouen, Carine Clavaguéra, Pengyu Y. Ren , Johnny C. Wu, Nohad Gresh, Jean-Pierre Dognon, Jean-Philip Piquemal ,
Theor. Chem. Acc., 131, 1198, 2012

Heptabismuthate [bi(7)i(24)](3-): a main group element anderson-type structure and its relationships with the polyoxometalates.,
Monakhov, Kirill Yu, Gourlaouen, Christophe, Pattacini, Roberto , Braunstein, Pierre ,
Inorganic Chemistry, 51 (3), 1562-1568, february 2012


Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes,
Behnam Nikoobakht, Horst Koeppel, Etienne Gindensperger, Lorenz S. Cederbaum
J. Chem. Phys., 135, 174110, 2011

New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with Dipyridophenazine or Imidazole Fused Phenanthroline Ligands : Spectral, Electrochemical and Quantum Chemical Studies,
Yann Pellegrin, Martina Sandroni, Errol Blart, Aurélien Planchat, Michel Evain, Narayan C. Bera, Megumi Kayanuma, Michel Sliwa, Mateusz Rebarz , Olivier Poizat, Chantal Daniel, Fabrice Odobel
Inorganic Chemistry, 50, 11309-11322, 2011 Download

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

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory,
Emmanuel Fromager, Hans Jørgen Aagaard Jensen ,
J. Chem. Phys., 135, 034116, 2011 Download

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

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

Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes,
Maria Besora, Christophe Gourlaouen, Brian Yates, Feliu Maseras
Dalton transactions, 40, 11089, 2011

Photophysics of isomerizable Re(I) complexes: A theoretical analysis,
Megumi Kayanuma, Chantal Daniel, Horst Köppel, Etienne Gindensperger
Coordination Chemistry Review, 255, 2693-2703, 2011

Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin-orbit calculations of [Re(imidazole)(CO)3(phen)]+,
Radka Bakova, Majed Chergui, Chantal Daniel, Antonin Vlcek, Stanislav Zalis
Coordination Chemistry Review, 255, 975-989, 2011

Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles Molecular Dynamics,
Christophe Gourlaouen, Olivier Parisel, Hélène Gérard
Dalton Transactions, 40, 11282, 2011


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

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) ,
Figgen D., Saue T., Schwerdtfeger P.
J. Of Chemical Physics, 132 (23), 234310, 2010

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

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

Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy,
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
CHIRALITY, 22 (10), 870, 2010

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

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

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

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

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

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

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

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
David Ambrosek, Pierre-François Loos, Xavier Assfeld, Chantal Daniel
Journal of Inorg. Biochem., 104, 893-901, 2010 Download


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

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

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

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

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

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

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

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

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
Jixin Yang, Alain Dedieu, David C. Grills, Xue-Zhong Sun, Michael W. George
Organometallics, 28 (11), 3113-3122, 2009, Download

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

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

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

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

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization
Radovan Bast, Hans Jorgen Aa. Jensen, Trond Saue
Int. J. Quant. Chem., 109, 2091, 2009 Download

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

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


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,
Julien Bossert, Chantal Daniel
Coord. Chem. Rev., 252, 2493-2503, 2008 Download

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

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

A theoretical study of the excited states of AmO2n+, n=1,2,3
F.P. Notter, S. Dubillard, H. Bolvin
J. Chem. Phys., 128, 164315, 2008 Download

Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study
Shigeyoshi Yamamoto, Hiroshi Tatewaki, Trond Saue
J. Chem. Phys., 129, 244505, 2008 Download

Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study
Radovan Bast, Andreas He&szlig;elmann, Pawel Salek, Trygve Helgaker, Trond Saue
ChemPhysChem, 9, 445, 2008 Download

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


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
R. Marquardt, K. Sagui
Mol. Phys., 105, 1157&#8211;1169, 2007

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

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

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

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

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

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

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

Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters
V. Weijo, R. Bast, P. Manninen, T. Saue, J. Vaara
J. Chem. Phys., 126 , 074107 , 2007 Download

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

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


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

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

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

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

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
Julien Bossert, Chantal Daniel
Chem A Eur. J., 12, 4835-4843, 2006 Download

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
N. Ben Amor, S. Zalis, C. Daniel
Int. J. of Quant. Chem., 106, 2458-2469, 2006 Download

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

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

An alternative appoach to the g-matrix: theory and applications.
H. Bolvin
ChemPhysChem, 7, 1575-1589, 2006 Download

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

Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po)
S. Dubillard, J.-B. Rota, T. Saue, K. Faegri
J. Chem. Phys., 124, 154307, 2006 Download

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+)
C. Gourlaouen, J.-P. Piquemal, T. Saue, O. Parisel
J. Comp. Chem., 27, 142, 2006 Download

The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory
N. Gaston, P. Schwerdtfeger, T Saue, J. Greif
J. Chem. Phys., 124, 044304, 2006 Download


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

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

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

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

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

Linear response at the 4-component relativistic density functional level: Application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2
P. Salek, T. Helgaker, T. Saue
Chem. Phys. , 311, 187, 2005 Download

An ab initio study of the electronic spectrum of Zn2 including spin-orbit coupling
K. Ellingsen, T. Saue, C. Pouchan, O. Gropen
Chem. Phys. 311, 35, 2005 Download

Relativistic Second-Order Many-Body and Density Functional Calculations for the Parity-Violation in the C-F stretching Mode of CHFClBr
P. Schwerdtfeger, T. Saue, J. N. P. van Stralen, L. Visscher
Phys. Rev. A, 71, 012103, 2005 Download

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

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy
J. Crassous, C. Chardonnet, T. Saue, P. Schwerdtfeger
Org. Biomol. Chem., 3, 13, 2005 Download

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
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
J. Chem. Phys., 122, 124317, 2005 Download

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
A. J. Mota, A. Dedieu, P. Kuhn, D. Matt, R. Welter, M. Neuburger
Dalton Trans., 3155, 2005

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

(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
S. Willemin, B. Donnadieu, H. Bolvin, C. Guérin, B. Henner, J. Larionova
Polyhedron, 24, 1033-1046, 2005

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


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

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
S. Zalis, N. Ben Amor, C. Daniel
Inorg. Chem., 43, 7978-7985, 2004 Download

Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study*
M. Pecul, T. Saue, K. Ruud, A. Rizzo
J. Chem. Phys., 121, 3051, 2004 Download

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

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