| Year |
Citation |
Score |
| 2023 |
Giuso V, Gourlaouen C, Delporte-Pébay M, Groizard T, Vanthuyne N, Crassous J, Daniel C, Mauro M. Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(I) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters. Physical Chemistry Chemical Physics : Pccp. PMID 37994151 DOI: 10.1039/d3cp04300b |
0.364 |
|
| 2023 |
Shafei R, Hamano A, Gourlaouen C, Maganas D, Takano K, Daniel C, Neese F. Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics. 159. PMID 37606333 DOI: 10.1063/5.0153742 |
0.573 |
|
| 2023 |
Mandal S, Daniel C. Spin-vibronic mechanism at work in a luminescent square-planar cyclometalated tridentate Pt(II) complex: absorption and ultrafast photophysics. Physical Chemistry Chemical Physics : Pccp. PMID 37409554 DOI: 10.1039/d3cp01890c |
0.361 |
|
| 2022 |
Gourlaouen C, Schweitzer B, Daniel C. Are luminescent Ru chelated complexes selective coordinative sensors for the detection of heavy cations? Physical Chemistry Chemical Physics : Pccp. PMID 35015003 DOI: 10.1039/d1cp04442g |
0.342 |
|
| 2021 |
Fumanal M, Daniel C, Gindensperger E. Excited-state dynamics of [Mn(im)(CO)(phen)]: PhotoCORM, catalyst, luminescent probe? The Journal of Chemical Physics. 154: 154102. PMID 33887929 DOI: 10.1063/5.0044108 |
0.367 |
|
| 2021 |
Daniel C, González L, Neese F. Quantum Theory: The Challenge of Transition Metal Complexes. Physical Chemistry Chemical Physics : Pccp. PMID 33475117 DOI: 10.1039/d0cp90278k |
0.438 |
|
| 2020 |
Daniel C. Ultrafast processes: coordination chemistry and quantum theory. Physical Chemistry Chemical Physics : Pccp. PMID 33313621 DOI: 10.1039/d0cp05116k |
0.316 |
|
| 2020 |
Daniel C, Gourlaouen C, Takano K, Hamano A. Substituent effects on the photophysical properties of 2,9-substituted phenanthroline copper(I) complexes: a theoretical investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33241892 DOI: 10.1002/cphc.202000868 |
0.425 |
|
| 2020 |
Bonfiglio A, Pallova L, César V, Gourlaouen C, Bellemin-Laponnaz S, Daniel C, Polo F, Mauro M. Phosphorescent cationic heterodinuclear IrIII/MI complexes (M = CuI, AuI) with a hybrid Janus-type N-heterocyclic carbene bridge. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32632987 DOI: 10.1002/Chem.202002767 |
0.476 |
|
| 2020 |
Gimeno L, Blart E, Rebilly JN, Coupeau M, Allain M, Roisnel T, Quarré de Verneuil A, Gourlaouen C, Daniel C, Pellegrin Y. Non symmetrical sterically challenged phenanthroline ligands and their homoleptic copper(I) complexes with improved excited state properties. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32492221 DOI: 10.1002/Chem.202001209 |
0.457 |
|
| 2019 |
Daniel C, Gourlaouen C. Structural and Optical Properties of Metal-Nitrosyl Complexes. Molecules (Basel, Switzerland). 24. PMID 31600965 DOI: 10.3390/Molecules24203638 |
0.54 |
|
| 2019 |
Plasser F, Mai S, Fumanal M, Gindensperger E, Daniel C, Gonzalez L. Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes. Journal of Chemical Theory and Computation. PMID 31339716 DOI: 10.1021/Acs.Jctc.9B00525 |
0.394 |
|
| 2019 |
Brown-Xu S, Fumanal M, Gourlaouen C, Gimeno L, Quatela A, Thobie-Gautier C, Blart E, Planchat A, Riobé F, Monnereau C, Chen LX, Daniel C, Pellegrin Y. Intriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) Complexes. Inorganic Chemistry. PMID 31140791 DOI: 10.1021/Acs.Inorgchem.9B00042 |
0.421 |
|
| 2018 |
Marazzi M, Gattuso H, Fumanal M, Daniel C, Monari A. Charge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin protein. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30379366 DOI: 10.1002/Chem.201803685 |
0.505 |
|
| 2018 |
Fumanal M, Harabuchi Y, Gindensperger E, Maeda S, Daniel C. Excited-State Reactivity of [Mn(im)(CO)(phen)]: A Structural Exploration. Journal of Computational Chemistry. PMID 30277592 DOI: 10.1002/Jcc.25535 |
0.547 |
|
| 2018 |
Fumanal M, Gindensperger E, Daniel C. Ultrafast Intersystem Crossing vs. Internal Conversion in α-diimine Transition Metal Complexes: Quantum Evidence. The Journal of Physical Chemistry Letters. PMID 30145893 DOI: 10.1021/Acs.Jpclett.8B02319 |
0.539 |
|
| 2018 |
Castillo CE, Stoll T, Sandroni M, Gueret R, Fortage J, Kayanuma M, Daniel C, Odobel F, Deronzier A, Collomb MN. Electrochemical Generation and Spectroscopic Characterization of the Key Rhodium(III) Hydride Intermediates of Rhodium Poly(bipyridyl) H-Evolving Catalysts. Inorganic Chemistry. PMID 30129361 DOI: 10.1021/Acs.Inorgchem.8B01811 |
0.356 |
|
| 2018 |
Daniel C, Fumanal M, Vela S, Gattuso H, Monari A. Absorption Spectroscopy and Photophysics of a Re(I)-dppz probe for DNA-mediated Charge Transport. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29949217 DOI: 10.1002/Chem.201801980 |
0.418 |
|
| 2018 |
Fumanal M, Plasser F, Mai S, Daniel C, Gindensperger E. Interstate vibronic coupling constants between electronic excited states for complex molecules. The Journal of Chemical Physics. 148: 124119. PMID 29604835 DOI: 10.1063/1.5022760 |
0.536 |
|
| 2018 |
Penfold TJ, Gindensperger E, Daniel C, Marian CM. Spin-Vibronic Mechanism for Intersystem Crossing. Chemical Reviews. PMID 29558159 DOI: 10.1021/Acs.Chemrev.7B00617 |
0.628 |
|
| 2018 |
Stoianov A, Gourlaouen C, Vela S, Daniel C. Luminescent Dinuclear Copper (I) Complexes as Potential TADF Emitters: A Theoretical Study. The Journal of Physical Chemistry. A. PMID 29323493 DOI: 10.1021/Acs.Jpca.7B11793 |
0.515 |
|
| 2018 |
Fumanal M, Gindensperger E, Daniel C. 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 : Pccp. 20: 1134-1141. PMID 29239420 DOI: 10.1039/C7Cp07540E |
0.407 |
|
| 2018 |
Soulis K, Gourlaouen C, Daniel C, Quatela A, Odobel F, Blart E, Pellegrin Y. New luminescent copper(I) complexes with extended π-conjugation Polyhedron. 140: 42-50. DOI: 10.1016/J.Poly.2017.11.026 |
0.334 |
|
| 2018 |
Mai S, Plasser F, Dorn J, Fumanal M, Daniel C, González L. Quantitative wave function analysis for excited states of transition metal complexes Coordination Chemistry Reviews. 361: 74-97. DOI: 10.1016/J.Ccr.2018.01.019 |
0.521 |
|
| 2017 |
Mendes M, Regeta K, Ferreira da Silva F, Jones NC, Hoffmann SV, García G, Daniel C, Limão-Vieira P. 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. 8: 2208-2218. PMID 29114447 DOI: 10.3762/Bjnano.8.220 |
0.502 |
|
| 2017 |
Mai S, Gattuso H, Fumanal M, Muñoz-Losa A, Monari A, Daniel C, González L. Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects. Physical Chemistry Chemical Physics : Pccp. PMID 28984331 DOI: 10.1039/C7Cp05126C |
0.467 |
|
| 2017 |
Fumanal M, Gindensperger E, Daniel C. Correction to Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)](n+): Nonadiabatic Quantum Dynamics. Journal of Chemical Theory and Computation. PMID 28758748 DOI: 10.1021/Acs.Jctc.7B00783 |
0.348 |
|
| 2017 |
Schweitzer B, Daniel C, Gourlaouen C. Metal-metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis. Journal of Molecular Modeling. 23: 163. PMID 28424928 DOI: 10.1007/S00894-017-3321-0 |
0.463 |
|
| 2017 |
Fumanal M, Gindensperger E, Daniel C. Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Non-Adiabatic Quantum Dynamics. Journal of Chemical Theory and Computation. PMID 28191949 DOI: 10.1021/Acs.Jctc.6B01203 |
0.506 |
|
| 2017 |
Daniel C, Gourlaouen C. Chemical bonding alteration upon electronic excitation in transition metal complexes Coordination Chemistry Reviews. 344: 131-149. DOI: 10.1016/J.Ccr.2016.10.010 |
0.488 |
|
| 2016 |
Fumanal M, Daniel C. Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. Journal of Computational Chemistry. PMID 27510636 DOI: 10.1002/Jcc.24469 |
0.535 |
|
| 2016 |
Fumanal M, Daniel C. Electronic and Photophysical Properties of [Re (L)(CO)3 (Phen)](+) and [Ru(L)2(bpy)2](2+) (L = Imidazole), Building Units for Long-Range Electron Transfer in Modified Blue-Copper Proteins. The Journal of Physical Chemistry. A. PMID 27504895 DOI: 10.1021/Acs.Jpca.6B06438 |
0.559 |
|
| 2016 |
Xia SH, Fang WH, Cui G, Daniel C. A theoretical study of ruthenium complexes with 2,2'-biimidazole-like ligands: structural, optical and emissive properties. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 27454575 DOI: 10.1039/C6Pp00148C |
0.516 |
|
| 2016 |
Alam MM, Bolze F, Daniel C, Flamigni L, Gourlaouen C, Heitz V, Jenni S, Schmitt J, Sour A, Ventura B. π-Extended diketopyrrolopyrrole-porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies. Physical Chemistry Chemical Physics : Pccp. PMID 27439678 DOI: 10.1039/C6Cp01844K |
0.379 |
|
| 2016 |
Harabuchi Y, Eng J, Gindensperger E, Taketsugu T, Maeda S, Daniel C. Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics. Journal of Chemical Theory and Computation. PMID 27045949 DOI: 10.1021/Acs.Jctc.6B00080 |
0.782 |
|
| 2016 |
Daniel C. Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling. Topics in Current Chemistry. 368: 377-413. PMID 26129697 DOI: 10.1007/128_2015_635 |
0.529 |
|
| 2016 |
Alam MM, Daniel C. One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems Theoretical Chemistry Accounts. 135: 1-13. DOI: 10.1007/S00214-015-1780-X |
0.363 |
|
| 2015 |
Gourlaouen C, Eng J, Otsuka M, Gindensperger E, Daniel C. Quantum Chemical Interpretation of Ultrafast Luminescence Decay and Intersystem Crossings in Rhenium(I) Carbonyl Bipyridine Complexes. Journal of Chemical Theory and Computation. 11: 99-110. PMID 26574208 DOI: 10.1021/Ct500846N |
0.812 |
|
| 2015 |
Eng J, Daniel C. Structural Properties and UV-Visible Absorption Spectroscopy of Retinal-pyridyl-CN Re(I) Carbonyl Bipyridine Complex: A Theoretical Study. The Journal of Physical Chemistry. A. 119: 10645-53. PMID 26436344 DOI: 10.1021/Acs.Jpca.5B08047 |
0.772 |
|
| 2015 |
Kayanuma M, Stoll T, Daniel C, Odobel F, Fortage J, Deronzier A, Collomb MN. A computational mechanistic investigation of hydrogen production in water using the [Rh(III)(dmbpy)2Cl2](+)/[Ru(II)(bpy)3](2+)/ascorbic acid photocatalytic system. Physical Chemistry Chemical Physics : Pccp. 17: 10497-509. PMID 25804803 DOI: 10.1039/C4Cp04949G |
0.318 |
|
| 2015 |
Eng J, Gourlaouen C, Gindensperger E, Daniel C. Spin-vibronic quantum dynamics for ultrafast excited-state processes. Accounts of Chemical Research. 48: 809-17. PMID 25647179 DOI: 10.1021/Ar500369R |
0.804 |
|
| 2015 |
Eng J, Gourlaouen C, Gindensperger E, Daniel C. Spin-vibronic quantum dynamics for ultrafast excited-state processes. Accounts of Chemical Research. 48: 809-17. PMID 25647179 DOI: 10.1021/Ar500369R |
0.804 |
|
| 2015 |
Daniel C. Photochemistry and photophysics of transition metal complexes: Quantum chemistry Coordination Chemistry Reviews. 282: 19-32. DOI: 10.1016/J.Ccr.2014.05.023 |
0.487 |
|
| 2014 |
Véry T, Ambrosek D, Otsuka M, Gourlaouen C, Assfeld X, Monari A, Daniel C. Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12901-9. PMID 25145959 DOI: 10.1002/Chem.201402963 |
0.411 |
|
| 2014 |
Véry T, Ambrosek D, Otsuka M, Gourlaouen C, Assfeld X, Monari A, Daniel C. Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12901-9. PMID 25145959 DOI: 10.1002/Chem.201402963 |
0.411 |
|
| 2014 |
Gourlaouen C, Daniel C. Spin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy. Dalton Transactions (Cambridge, England : 2003). 43: 17806-19. PMID 25135755 DOI: 10.1039/C4Dt01822B |
0.465 |
|
| 2014 |
Gourlaouen C, Daniel C. Spin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy. Dalton Transactions (Cambridge, England : 2003). 43: 17806-19. PMID 25135755 DOI: 10.1039/C4Dt01822B |
0.465 |
|
| 2014 |
Gourlaouen C, Daniel C, Durola F, Frey J, Heitz V, Sauvage JP, Ventura B, Flamigni L. NIR dual luminescence from an extended porphyrin. Spectroscopy, photophysics and theory. The Journal of Physical Chemistry. A. 118: 3616-24. PMID 24765922 DOI: 10.1021/Jp5033383 |
0.301 |
|
| 2014 |
Gourlaouen C, Daniel C, Durola F, Frey J, Heitz V, Sauvage JP, Ventura B, Flamigni L. NIR dual luminescence from an extended porphyrin. Spectroscopy, photophysics and theory. The Journal of Physical Chemistry. A. 118: 3616-24. PMID 24765922 DOI: 10.1021/Jp5033383 |
0.301 |
|
| 2014 |
Finck S, Issenhuth JT, Despax S, Sirlin C, Pfeffer M, Poidevin C, Gourlaouen C, Boeglin A, Daniel C. Structural and optical properties of new cyclometalated Ru(II) derived compounds Journal of Organometallic Chemistry. 760: 248-259. DOI: 10.1016/J.Jorganchem.2013.08.032 |
0.368 |
|
| 2014 |
Finck S, Issenhuth JT, Despax S, Sirlin C, Pfeffer M, Poidevin C, Gourlaouen C, Boeglin A, Daniel C. Structural and optical properties of new cyclometalated Ru(II) derived compounds Journal of Organometallic Chemistry. 760: 248-259. DOI: 10.1016/J.Jorganchem.2013.08.032 |
0.368 |
|
| 2014 |
Brahim H, Daniel C. Structural and spectroscopic properties of Ir(III) complexes with phenylpyridine ligands: Absorption spectra without and with spin-orbit-coupling Computational and Theoretical Chemistry. 1040: 219-229. DOI: 10.1016/J.Comptc.2014.01.030 |
0.513 |
|
| 2013 |
Kvapilová H, Hoskovcová I, Kayanuma M, Daniel C, Záliš S. Electronic excitations in Fischer-type Cr and W aminocarbene complexes: a combined ab initio and experimental study. The Journal of Physical Chemistry. A. 117: 11456-63. PMID 24117112 DOI: 10.1021/Jp4074027 |
0.491 |
|
| 2013 |
Sandroni M, Kayanuma M, Rebarz M, Akdas-Kilig H, Pellegrin Y, Blart E, Le Bozec H, Daniel C, Odobel F. Heteroleptic diimine copper(I) complexes with large extinction coefficients: synthesis, quantum chemistry calculations and physico-chemical properties. Dalton Transactions (Cambridge, England : 2003). 42: 14628-38. PMID 23986261 DOI: 10.1039/C3Dt51288F |
0.409 |
|
| 2013 |
Sandroni M, Kayanuma M, Planchat A, Szuwarski N, Blart E, Pellegrin Y, Daniel C, Boujtita M, Odobel F. First application of the HETPHEN concept to new heteroleptic bis(diimine) copper(I) complexes as sensitizers in dye sensitized solar cells. Dalton Transactions (Cambridge, England : 2003). 42: 10818-27. PMID 23783812 DOI: 10.1039/C3Dt50852H |
0.325 |
|
| 2013 |
Atsumi M, Lindh R, González L, Gourlaouen C, Daniel C. 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). Physical Chemistry Chemical Physics : Pccp. 15: 10151-7. PMID 23632776 DOI: 10.1039/C3Cp51150B |
0.469 |
|
| 2013 |
Chantzis A, Very T, Daniel C, Monari A, Assfeld X. Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes Chemical Physics Letters. 578: 133-137. DOI: 10.1016/J.Cplett.2013.05.068 |
0.405 |
|
| 2012 |
Kayanuma M, Gindensperger E, Daniel C. Inorganic photoisomerization: the case study of rhenium(I) complexes. Dalton Transactions (Cambridge, England : 2003). 41: 13191-203. PMID 23011444 DOI: 10.1039/C2Dt30296A |
0.396 |
|
| 2012 |
Heydová R, Gindensperger E, Romano R, Sýkora J, Vlček A, Záliš S, Daniel C. Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis. The Journal of Physical Chemistry. A. 116: 11319-29. PMID 22817529 DOI: 10.1021/Jp305461Z |
0.457 |
|
| 2012 |
Bandeira NAG, Daniel C, Trifonov A, Calhorda MJ. Electronic structure of ytterbium bis-indenyl and -cyclopentadienyl α-diimine complexes: A DFT and MS-CASPT2 investigation Organometallics. 31: 4693-4700. DOI: 10.1021/Om300081J |
0.502 |
|
| 2012 |
Kayanuma M, Bera N, Sandroni M, Pellegrin Y, Blart E, Odobel F, Daniel C. Structures and spectral properties of heteroleptic copper (I) complexes: A theoretical study based on density functional theory Comptes Rendus Chimie. 15: 255-266. DOI: 10.1016/J.Crci.2011.10.010 |
0.494 |
|
| 2012 |
Brahim H, Daniel C, Rahmouni A. Spin-orbit absorption spectroscopy of transition metal hydrides: A TD-DFT and MS-CASPT2 study of HM(CO) 5 (M = Mn, Re) International Journal of Quantum Chemistry. 112: 2085-2097. DOI: 10.1002/Qua.23219 |
0.525 |
|
| 2011 |
Pellegrin Y, Sandroni M, Blart E, Planchat A, Evain M, Bera NC, Kayanuma M, Sliwa M, Rebarz M, Poizat O, Daniel C, Odobel F. New heteroleptic bis-phenanthroline copper(I) complexes with dipyridophenazine or imidazole fused phenanthroline ligands: spectral, electrochemical, and quantum chemical studies. Inorganic Chemistry. 50: 11309-22. PMID 22017327 DOI: 10.1021/Ic2006343 |
0.407 |
|
| 2011 |
Kayanuma M, Daniel C, Köppel H, Gindensperger E. Photophysics of isomerizable Re(I) complexes: A theoretical analysis Coordination Chemistry Reviews. 255: 2693-2703. DOI: 10.1016/J.Ccr.2011.01.051 |
0.417 |
|
| 2011 |
Baková R, Chergui M, Daniel C, Vlček A, Záliš S. Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin-orbit calculations of [Re(imidazole)(CO)3(phen)]+ Coordination Chemistry Reviews. 255: 975-989. DOI: 10.1016/J.Ccr.2010.12.027 |
0.552 |
|
| 2010 |
Gindensperger E, Köppel H, Daniel C. Mechanism of visible-light photoisomerization of a rhenium(I) carbonyl-diimine complex. Chemical Communications (Cambridge, England). 46: 8225-7. PMID 20877849 DOI: 10.1039/C0Cc02661A |
0.423 |
|
| 2010 |
Ambrosek D, Loos PF, Assfeld X, Daniel C. A theoretical study of Ru(II) polypyridyl DNA intercalators structure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine-cytosine base pairs. Journal of Inorganic Biochemistry. 104: 893-901. PMID 20554006 DOI: 10.1016/J.Jinorgbio.2010.04.002 |
0.456 |
|
| 2010 |
Gindensperger E, Haegy A, Daniel C, Marquardt R. Ab initio study of the electronic singlet excited-state properties of tryptophan in the gas phase: The role of alanyl side-chain conformations Chemical Physics. 374: 104-110. DOI: 10.1016/J.Chemphys.2010.07.004 |
0.505 |
|
| 2009 |
Amor NB, Daniel C. Spin-orbit ab initio investigation of the uv photoinduced bond cleavage in iodotrimethyl stannane1 Canadian Journal of Chemistry. 87: 1006-1012. DOI: 10.1139/V09-064 |
0.404 |
|
| 2009 |
Ndoye CAA, Daniel C. Electronic absorption spectroscopy of H2X (X O, Te, Po): Theoretical treatment of Spin-Orbit effects Chinese Journal of Chemical Physics. 22: 171-177. DOI: 10.1088/1674-0068/22/02/171-177 |
0.445 |
|
| 2008 |
Costa PJ, Calhorda MJ, Villaume S, Daniel C. Photoinduced bond cleavage in CH3ReO3: Excited state dynamics New Journal of Chemistry. 32: 1904-1909. DOI: 10.1039/B800585K |
0.488 |
|
| 2008 |
Bossert J, Daniel C. 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 Coordination Chemistry Reviews. 252: 2493-2503. DOI: 10.1016/J.Ccr.2008.02.005 |
0.489 |
|
| 2007 |
Villaume S, Strich A, Daniel C, Perera SA, Bartlett RJ. A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6. Physical Chemistry Chemical Physics : Pccp. 9: 6115-22. PMID 18167586 DOI: 10.1039/B709050A |
0.761 |
|
| 2007 |
Ambrosek D, Villaume S, Daniel C, Gonzalez L. Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes. The Journal of Physical Chemistry. A. 111: 4737-42. PMID 17500544 DOI: 10.1021/Jp0704259 |
0.427 |
|
| 2007 |
Villaume S, Strich A, Ndoye CA, Daniel C, Perera SA, Bartlett RJ. Theoretical study of the electronic structure of MCH(2)(+)(M=Fe,Co,Ni). The Journal of Chemical Physics. 126: 154318. PMID 17461637 DOI: 10.1063/1.2710259 |
0.779 |
|
| 2007 |
Atsumi M, González L, Daniel C. Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect Journal of Photochemistry and Photobiology a: Chemistry. 190: 310-320. DOI: 10.1016/J.Jphotochem.2007.01.015 |
0.492 |
|
| 2007 |
Ben Amor N, Ambrosek D, Daniel C, Marquardt R. Photodissociation dynamics of trimethyltin iodide Chemical Physics. 338: 81-89. DOI: 10.1016/J.Chemphys.2007.05.029 |
0.399 |
|
| 2006 |
González L, Daniel C. Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study. Journal of Computational Chemistry. 27: 1781-6. PMID 16917860 DOI: 10.1002/Jcc.20483 |
0.552 |
|
| 2006 |
Bossert J, Daniel C. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 4835-43. PMID 16642521 DOI: 10.1002/Chem.200501082 |
0.49 |
|
| 2006 |
Costa PJ, Calhorda MJ, Bossert J, Daniel C, Romão CC. Photochemistry of methyltrioxorhenium revisited: A DFT/TD-DFT and CASSCF/MS-CASPT2 theoretical study Organometallics. 25: 5235-5241. DOI: 10.1021/Om0603868 |
0.389 |
|
| 2006 |
Ben Amor N, Villaume S, Maynau D, Daniel C. The electronic spectroscopy of transition metal carbonyls: The tough case of Cr(CO)6 Chemical Physics Letters. 421: 378-382. DOI: 10.1016/J.Cplett.2006.02.002 |
0.468 |
|
| 2006 |
Ambrosek D, Villaume S, González L, Daniel C. A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R = H, CH3) organometallic complexes Chemical Physics Letters. 417: 545-549. DOI: 10.1016/J.Cplett.2005.10.056 |
0.522 |
|
| 2006 |
Ben Amor N, Záliš S, Daniel C. Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)2(Me-DAB)] (X=Cl, I; DAB=1,4-diaza-1,3-Butadiene) complexes by TDDFT and CASSCF/CASPT2 methods International Journal of Quantum Chemistry. 106: 2458-2469. DOI: 10.1002/Qua.21041 |
0.539 |
|
| 2005 |
Villaume S, Daniel C, Strich A, Perera SA, Bartlett RJ. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states. The Journal of Chemical Physics. 122: 44313. PMID 15740254 DOI: 10.1063/1.1834897 |
0.776 |
|
| 2005 |
Villaume S, Daniel C. Emission spectroscopy of metal-to-ligand-charge-transfer states of HRe(CO)3(H-dab), model system for α-diimine rhenium tricarbonyl complexes Comptes Rendus Chimie. 8: 1453-1460. DOI: 10.1016/J.Crci.2004.10.037 |
0.54 |
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| 2005 |
Vallet V, Strich A, Daniel C. Spin-orbit effects on the electronic spectroscopy of transition metal dihydrides H2M(CO)4 (M = Fe, Os) Chemical Physics. 311: 13-18. DOI: 10.1016/J.Chemphys.2004.10.036 |
0.774 |
|
| 2004 |
Zakrzewski J, Delaire JA, Daniel C, Cote-Bruand I. W(CO)5-pyridine π-acceptor complexes: Theoretical calculations and a laser photolysis study New Journal of Chemistry. 28: 1514-1519. DOI: 10.1039/B408617A |
0.541 |
|
| 2004 |
Záliš S, Ben Amor N, Daniel C. Influence of the halogen ligand on the near-UV-visible spectrum of [Ru(X)(Me)(CO)2(α-diimine)] (X = Cl, I; α-diimine = Me-DAB, iPr-DAB; DAB = 1,4-diaza-1,3-butadiene): An ab initio and TD-DFT analysis Inorganic Chemistry. 43: 7978-7985. DOI: 10.1021/Ic049464E |
0.354 |
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| 2003 |
Záliš S, Vlček A, Daniel C. The character of low-lying excited states of mixed-ligand metal carbonyls. TD-DFT and CASSCF/CASPT2 study of [W(CO)4L] (L = ethylenediamine, N,N′-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine) Collection of Czechoslovak Chemical Communications. 68: 89-104. DOI: 10.1135/Cccc20030089 |
0.552 |
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| 2003 |
Vallet V, Bossert J, Strich A, Daniel C. The electronic spectroscopy of transition metal di-hydrides H2M(CO)4 (M = Fe,Os): A theoretical study based on CASSCF/MS-CASPT2 and TD-DFT Physical Chemistry Chemical Physics. 5: 2948-2953. DOI: 10.1039/B303239F |
0.785 |
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| 2003 |
Full J, Daniel C, González L. Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. An ab initio quantum chemical and dynamical study Physical Chemistry Chemical Physics. 5: 87-96. DOI: 10.1039/B207765E |
0.46 |
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| 2003 |
Daniel C. Electronic spectroscopy and photoreactivity in transition metal complexes Coordination Chemistry Reviews. 238: 143-166. DOI: 10.1016/S0010-8545(02)00295-3 |
0.511 |
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| 2002 |
Bruand-Cote I, Daniel C. Photodissociation and electronic spectroscopy of [Re(H)(CO)(3)(H-dab)] (H-dab=1,4-diaza-1,3-butadiene): quantum wavepacket dynamics based on ab initio potentials. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 1361-71. PMID 11921219 DOI: 10.1002/1521-3765(20020315)8:6<1361::Aid-Chem1361>3.0.Co;2-E |
0.499 |
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| 2002 |
Daniel C. Quantum chemistry and Dick Stufkens photochemistry Coordination Chemistry Reviews. 230: 65-78. DOI: 10.1016/S0010-8545(02)00019-X |
0.462 |
|
| 2002 |
Ben Amor N, Daniel C. Photodecomposition of trimethyltin halides: A theoretical study Coordination Chemistry Reviews. 226: 11-15. DOI: 10.1016/S0010-8545(01)00451-9 |
0.504 |
|
| 2001 |
Turki M, Daniel C, Zális S, Vlcek A, van Slageren J, Stufkens DJ. UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): combination of CASSCF/CASPT2 and TD-DFT calculations. Journal of the American Chemical Society. 123: 11431-40. PMID 11707120 DOI: 10.1021/Ja010782B |
0.465 |
|
| 2001 |
Landry-Hum J, Bussière G, Daniel C, Reber C. Triplet electronic states in d(2) and d(8) complexes probed by absorption spectroscopy: a CASSCF/CASPT2 analysis of [V(H2O)6]3+ and [Ni(H2O)6]2+. Inorganic Chemistry. 40: 2595-601. PMID 11350239 DOI: 10.1021/Ic0010860 |
0.453 |
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| 2001 |
Guillaumont D, Vlček A, Daniel C. Photoreactivity of Cr(CO)4(2,2′-Bipyridine): Quantum Chemistry and Photodissociation Dynamics Journal of Physical Chemistry A. 105: 1107-1114. DOI: 10.1021/Jp994435O |
0.523 |
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| 2001 |
Full J, González L, Daniel C. A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3 The Journal of Physical Chemistry A. 105: 184-189. DOI: 10.1021/Jp002042F |
0.534 |
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| 2001 |
Turki M, Daniel C. Photochemistry and electronic spectroscopy of the Ru(SnPH3)2(CO)2(α-diimine) complexes: An ab initio investigation of the model system Ru(SnH3)2(CO)2(Me-DAB) (DAB = 1,4-diaza-1,3-butadiene) Coordination Chemistry Reviews. 216: 31-43. DOI: 10.1016/S0010-8545(01)00360-5 |
0.497 |
|
| 2001 |
Bossert J, Ben Amor N, Strich A, Daniel C. Electronic spectroscopy of HRe(CO)5 : a CASSCF/CASPT2 and TD-DFT study Chemical Physics Letters. 342: 617-624. DOI: 10.1016/S0009-2614(01)00630-3 |
0.772 |
|
| 2001 |
Barisien T, Turki M, Daniel C, Bigot JY. Theoretical investigation of the excited states dynamics of the polydiacetylene backbone Springer Series in Chemical Physics. 66: 598-600. |
0.351 |
|
| 2001 |
Full J, González L, Daniel C. A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of ν5-CpMn(CO)3 Journal of Physical Chemistry A. 105: 184-189. |
0.395 |
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| 2000 |
Turki M, Barisien T, Bigot JY, Daniel C. Excited states dynamics of polydiacetylenes: An ab initio and femtosecond spectroscopic investigation of the change from the acetylenic to the butatrienic structure Journal of Chemical Physics. 112: 10526-10537. DOI: 10.1063/1.481686 |
0.464 |
|
| 2000 |
Heitz MC, Guillaumont D, Cote-Bruand I, Daniel C. Photodissociation and electronic spectroscopy of transition metal hydrides carbonyls: Quantum chemistry and wave packet dynamics Journal of Organometallic Chemistry. 609: 66-76. DOI: 10.1016/S0022-328X(00)00385-5 |
0.463 |
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| 2000 |
Kühn O, Hachey MRD, Rohmer MM, Daniel C. A CASSCF/CASPT2 study of the low-lying excited states of Mn2(CO)10 Chemical Physics Letters. 322: 199-206. DOI: 10.1016/S0009-2614(00)00394-8 |
0.63 |
|
| 1999 |
Záliš S, Daniel C, Vlček A. Structural and electronic changes accompanying reduction of Cr(CO)4(bpy) to its radical anion: A quantum chemical interpretation of spectroelectrochemical experiments Journal of the Chemical Society - Dalton Transactions. 3081-3086. DOI: 10.1039/A903560E |
0.46 |
|
| 1999 |
Guillaumont D, Daniel C. Photodissociation and electronic spectroscopy of Mn(H)(CO)3(H-DAB) (DAB = 1,4-diaza-1,3-butadiene): Quantum wave packet dynamics based on ab initio potentials Journal of the American Chemical Society. 121: 11733-11743. DOI: 10.1021/Ja992069G |
0.316 |
|
| 1999 |
Rubner O, Engel V, Hachey MR, Daniel C. A CASSCF/MR-CCI study of the excited states of Fe(CO)5 Chemical Physics Letters. 302: 489-494. DOI: 10.1016/S0009-2614(99)00149-9 |
0.484 |
|
| 1998 |
Hachey MR, Daniel C. The Spectroscopy of HMn(CO)(5): A CASSCF/MRCI and CASPT2 ab Initio Study. Inorganic Chemistry. 37: 1387-1391. PMID 11670350 DOI: 10.1021/Ic9707523 |
0.46 |
|
| 1998 |
Guillaumont D, Finger K, Hachey MR, Daniel C. Metal-to-ligand charge-transfer photochemistry: quantum chemistry and dynamics of the systems RM(CO)3(DAB) (M Mn; R H, methyl, ethyl; M Re, R H, DAB 1,4-diaza-1,3-butadiene) Coordination Chemistry Reviews. 171: 439-459. DOI: 10.1016/S0010-8545(98)90067-4 |
0.55 |
|
| 1998 |
Guillaumont D, Daniel C. A quantum chemical investigation of the metal-to-ligand charge-transfer photochemistry Coordination Chemistry Reviews. 177: 181-199. DOI: 10.1016/S0010-8545(98)00133-7 |
0.58 |
|
| 1997 |
Guillaumont D, Daniel C, Vlcek A. Electronic Structure of the Lowest Excited States of Cr(CO)(4)(2,2'-bipyridine): A CASSCF/CASPT2 Analysis. Inorganic Chemistry. 36: 1684-1688. PMID 11669760 DOI: 10.1021/Ic960872V |
0.542 |
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| 1997 |
Heitz MC, Ribbing C, Daniel C. Spin-orbit induced radiationless transitions in organometallics: Quantum simulation of the intersystem crossing processes in the photodissociation of HCo(CO)4 Journal of Chemical Physics. 106: 1421-1428. DOI: 10.1063/1.473291 |
0.46 |
|
| 1997 |
Heitz MC, Daniel C. Photodissociation dynamics of organometallics: Quantum simulation for the dihydride complex H2Fe(CO)4 Journal of the American Chemical Society. 119: 8269-8275. DOI: 10.1021/Ja9643127 |
0.502 |
|
| 1997 |
Heitz MC, Finger K, Daniel C. Photochemistry of organometallics: Quantum chemistry and photodissociation dynamics Coordination Chemistry Reviews. 159: 171-193. DOI: 10.1016/S0010-8545(96)01294-5 |
0.489 |
|
| 1997 |
Guillaumont D, Daniel C, Vlček A. Electronic Structure of the Lowest Excited States of Cr(CO)4(2,2′-bipyridine): A CASSCF/ CASPT2 Analysis Inorganic Chemistry. 36: 1684-1688. |
0.362 |
|
| 1996 |
Guillaumont D, Daniel C. A CASSCF study of the relaxation effects in the lowest 3MLCT excited state of HMn(CO) 3(dab) Chemical Physics Letters. 257: 1-7. DOI: 10.1016/0009-2614(96)00528-3 |
0.476 |
|
| 1996 |
Daniel C, De Vivie-Riedle R, Heitz MC, Manz J, Saalfrank P. From laser control of vibrationally mediated photodissociation to photodesorption: Model simulations of breaking metal-ligand bonds in organometallic molecules, clusters, and adsorbates at surfaces International Journal of Quantum Chemistry. 57: 595-609. DOI: 10.1002/(Sici)1097-461X(1996)57:4<595::Aid-Qua8>3.0.Co;2-T |
0.3 |
|
| 1995 |
Daniel C, Heitz MC, Manz J, Ribbing C. Spin-orbit induced radiationless transitions in organometallics: Quantum simulation of the 1E→3A1 intersystem crossing process in HCo(CO)4 The Journal of Chemical Physics. 102: 905-912. DOI: 10.1063/1.469157 |
0.435 |
|
| 1995 |
Finger K, Daniel C. Metal-to-ligand charge transfer photochemistry: Potential energy curves for the homolysis of the model system HMn(CO3)(α-diimine) Journal of the Chemical Society, Chemical Communications. 1427-1428. DOI: 10.1039/C39950001427 |
0.472 |
|
| 1995 |
Finger K, Daniel C. Metal-to-Ligand Charge Transfer Photochemistry: Potential Energy Curves for the Photodissociation of HMn(CO)3(.alpha.-diimine) Journal of the American Chemical Society. 117: 12322-12327. DOI: 10.1021/Ja00154A035 |
0.343 |
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| 1995 |
Heitz MC, Daniel C. A CASPT2 calculation of the lowest excited states of H2Fe(CO)4 Chemical Physics Letters. 246: 488-494. DOI: 10.1016/0009-2614(95)01140-7 |
0.547 |
|
| 1994 |
Ribbing C, Daniel C. Spin-orbit coupled excited states in transition metal complexes: A configuration interaction treatment of HCo(CO)4 The Journal of Chemical Physics. 100: 6591-6596. DOI: 10.1063/1.467068 |
0.477 |
|
| 1994 |
Matsubara T, Daniel C, Veillard A. Photosubstitution of d6 metal carbonyls M(CO)5L revisited: A theoretical study Organometallics. 13: 4905-4911. DOI: 10.1021/Om00024A037 |
0.538 |
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| 1994 |
Daniel C, Matsubara T, Stor G. Electronic spectra of RMn(CO)3(α-diimine) (RH, CH3): a CASSCF/CCI comparative study of the lowest singlet excited states Coordination Chemistry Reviews. 132: 63-74. DOI: 10.1016/0010-8545(94)80025-1 |
0.551 |
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| 1994 |
Daniel C, Heitz MC, Lehr L, Schröder T, Warmuth B. Dynamics of photochemical reactions: Simulation by quantum calculations for transition metal hydrides International Journal of Quantum Chemistry. 52: 71-88. DOI: 10.1002/Qua.560520108 |
0.48 |
|
| 1993 |
Daniel C, Heitz MC, Lehr L, Manz J, Schroeder T. Polanyi rules for ultrafast unimolecular reactions: simulations for HCo(CO)4(1E)* .fwdarw. hydrogen atom + cobalt tetracarbonyl The Journal of Physical Chemistry. 97: 12485-12490. DOI: 10.1021/J100150A007 |
0.338 |
|
| 1992 |
Daniel C. The photochemistry of transition metal hydrides: a CASSCF/CCI study of the photodissociation of manganese pentacarbonyl hydride Journal of the American Chemical Society. 114: 1625-1631. DOI: 10.1021/Ja00031A014 |
0.511 |
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| 1992 |
Marquez A, Daniel C, Fernandez Sanz J. The vacuum-ultraviolet spectrum of iron pentacarbonyl: An experimental analysis supported by a CASSCF CCI study of the Rydberg states The Journal of Physical Chemistry. 96: 121-123. DOI: 10.1021/J100180A027 |
0.363 |
|
| 1991 |
Poumbga C, Daniel C, Benard M. Metal-metal coupling and metal-ligand interactions in four binuclear complexes of vanadium(I), -(II), and -(III). An ab initio CI study Journal of the American Chemical Society. 113: 1090-1102. DOI: 10.1021/Ja00004A006 |
0.357 |
|
| 1990 |
Veillard A, Daniel C, Rohmer MM. Cobalt tetracarbonyl hydride and cobalt tricarbonyl hydride revisited: structure and electronic states through ab initio calculations The Journal of Physical Chemistry. 94: 5556-5559. DOI: 10.1021/J100377A029 |
0.633 |
|
| 1990 |
Poumbga C, Daniel C, Benard M. The vanadium-vanadium double bond in bis(butanediyl)bis(cyclopentadienyl)divanadium: an antiferromagnetic coupling. An ab initio SCF/CI study Inorganic Chemistry. 29: 2387-2389. DOI: 10.1021/Ic00337A038 |
0.407 |
|
| 1990 |
Daniel C. Organometallic photochemistry: AB initio potential energy surfaces as reaction maps of the primary photoprocess Coordination Chemistry Reviews. 97: 141-154. DOI: 10.1016/0010-8545(90)80085-8 |
0.436 |
|
| 1990 |
Daniel C, Dupuis M. Nonlinear optical properties of organic solids: ab initio polarizability and hyperpolarizabilities of nitroaniline derivatives Chemical Physics Letters. 171: 209-216. DOI: 10.1016/0009-2614(90)85228-5 |
0.339 |
|
| 1989 |
Daniel C, Veillard A. Theoretical study of the cis-trans isomerism in disubstituted d6 metal carbonyls Inorganic Chemistry. 28: 1170-1173. |
0.5 |
|
| 1988 |
Veillard A, Daniel C, Strich A. Photochemistry of organometallics: Potential energy surfaces and reaction mechanisms Pure and Applied Chemistry. 60: 215-221. DOI: 10.1351/Pac198860020215 |
0.78 |
|
| 1987 |
Koga N, Daniel C, Han J, Fu XY, Morokuma K. Potential energy profile of a full catalytic cycle of olefin hydrogenation by the Wilkinson catalyst Journal of the American Chemical Society. 109: 3455-3456. DOI: 10.1021/Ja00245A044 |
0.362 |
|
| 1987 |
Veillard A, Strich A, Daniel C, Siegbahn PEM. A CAS SCF CCI study of the lowest excited states of HMn(CO)5 and Fe(CO)5 Chemical Physics Letters. 141: 329-333. DOI: 10.1016/0009-2614(87)85033-9 |
0.763 |
|
| 1984 |
Daniel C, Benard M, Dedieu A, Wiest R, Veillard A. Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5) The Journal of Physical Chemistry. 88: 4805-4811. DOI: 10.1021/J150665A004 |
0.663 |
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