C. Daniel

W. Fang, G. Cui, C. Daniel, 2016, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Structural and electronic changes accompanying reduction of Cr(CO)4(bpy) to its radical anion: a quantum chemical interpretation of spectroelectrochemical experiments

C. Daniel, S. Záliš, A. Vlček, 1999 .

Non symmetrical sterically challenged phenanthroline ligands and their homoleptic copper(I) complexes with improved excited state properties.

E. Blart, Y. Pellegrin, T. Roisnel, 2020, Chemistry.

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.

C. Daniel, A. Vlček, D. J. Stufkens, 2001, Journal of the American Chemical Society.

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.

C. Daniel, Isabelle Bruand-Cote, 2002, Chemistry.

Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re(CO)3(phen)(L)]+ (L = imidazole, pyridine): non-adiabatic quantum dynamics.

C. Daniel, E. Gindensperger, M. Fumanal, 2018, Physical chemistry chemical physics : PCCP.

Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5)

R. Wiest, C. Daniel, A. Veillard, 1984 .

Photochemistry of CH3Mn(CO)5: A multiconfigurational ab initio study

Leticia González, Chantal Daniel, L. González, 2006, J. Comput. Chem..

A CASSCF/MR-CCI study of the excited states of Fe(CO)5

C. Daniel, V. Engel, O. Rubner, 1999 .

Spin-orbit induced radiationless transitions in organometallics: Quantum simulation of the intersystem crossing processes in the photodissociation of HCo(CO)4

C. Ribbing, C. Daniel, M. Heitz, 1997 .

Spin–orbit induced radiationless transitions in organometallics: Quantum simulation of the 1E→3A1 intersystem crossing process in HCo(CO)4

C. Ribbing, C. Daniel, J. Manz, 1995 .

The vacuum-ultraviolet spectrum of iron pentacarbonyl: An experimental analysis supported by a CASSCF CCI study of the Rydberg states

J. Sanz, A. Márquez, C. Daniel, 1992 .

A CAS SCF CCI study of the lowest excited states of HMn(CO)5 and Fe(CO)5

P. Siegbahn, C. Daniel, A. Veillard, 1987 .

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)

C. Daniel, M. Turki, 2001 .

Quantitative wave function analysis for excited states of transition metal complexes

Felix Plasser, Maria Fumanal, Chantal Daniel, 2017, 1711.10707.

Photochemistry and photophysics of transition metal complexes: Quantum chemistry

C. Daniel, 2015 .

Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.

X. Assfeld, C. Daniel, A. Monari, 2014, Chemistry.

Excited states dynamics of polydiacetylenes: An ab initio and femtosecond spectroscopic investigation of the change from the acetylenic to the butatrienic structure

J. Bigot, C. Daniel, T. Barisien, 2000 .

From laser control of vibrationally mediated photodissociation to photodesorption: Model simulations of breaking metal‐ligand bonds in organometallic molecules, clusters, and adsorbates at surfaces

R. Vivie-Riedle, P. Saalfrank, C. Daniel, 1996 .

Electronic Spectroscopy and Photoreactivity of Transition Metal Complexes: Quantum Chemistry and Wave Packet Dynamics

C. Daniel, 2004 .

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

D. Guillaumont, C. Daniel, 1999 .

SPIN-ORBIT COUPLING EFFECTS ON THE METAL-HYDROGEN BOND HOMOLYSIS OF M(H)(CO)3(H-DAB) (M = MN, RE; H-DAB = 1,4-DIAZA-1,3-BUTADIENE)

B. Minaev, C. Ribbing, D. Guillaumont, 1999 .

Variation in Charge-Transfer Photochemistry Clarified by a CASSCF/MR-CCI Comparative Study of the Low-Lying Excited States of M(R)(CO)3(H-DAB) (M = Mn, R = H, Methyl, Ethyl; M = Re, R = H; DAB = 1,4-Diaza-1,3-butadiene)

D. Guillaumont, C. Daniel, D. J. Stufkens, 1998 .

Electronic Structure of the Lowest Excited States of Cr(CO)(4)(2,2'-bipyridine): A CASSCF/CASPT2 Analysis.

D. Guillaumont, C. Daniel, A. Vlček, 1997, Inorganic chemistry.

Nonadiabatic Effects in the Photodissociation and Electronic Spectroscopy of HMn(CO)3(dab): Quantum Wave Packet Dynamics Based on ab Initio Potentials

B. Schmidt, P. Saalfrank, C. Daniel, 1996 .

Metal-to-Ligand Charge Transfer Photochemistry: Potential Energy Curves for the Photodissociation of HMn(CO)3(.alpha.-diimine)

C. Daniel, K. Finger, 1995 .

Metal-to-ligand charge transfer photochemistry: potential energy curves for the homolysis of the model system HMn(CO3)(α-diimine)

C. Daniel, K. Finger, 1995 .

Structural and spectroscopic properties of Ir(III) complexes with phenylpyridine ligands: Absorption spectra without and with spin–orbit-coupling

C. Daniel, H. Brahim, 2014 .

Spin-orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane

C. Daniel, N. B. Amor, 2009 .

Nonlinear optical properties of organic solids: ab initio polarizability and hyperpolarizabilities of nitroaniline derivatives

M. Dupuis, C. Daniel, 1990 .

Excited-state dynamics of [Mn(im)(CO)3(phen)]+: PhotoCORM, catalyst, luminescent probe?

C. Daniel, E. Gindensperger, M. Fumanal, 2021, The Journal of chemical physics.

Electronic absorption spectroscopy of [Ru(phen) 2(bpy)] 2+, [Ru(phen) 2(dmbp)] 2+, [Ru(tpy)(phen)(CH

C. Daniel, J. Bossert, 2008 .

Excited‐State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration

Satoshi Maeda, Yu Harabuchi, Maria Fumanal, 2018, J. Comput. Chem..

Description of excited states in [Re(Imidazole)(CO)3(Phen)]+ including solvent and spin‐orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach

Maria Fumanal, Chantal Daniel, C. Daniel, 2016, J. Comput. Chem..

Inorganic photoisomerization: the case study of rhenium(I) complexes.

C. Daniel, E. Gindensperger, Megumi Kayanuma, 2012, Dalton transactions.

The electronic spectroscopy of transition metal carbonyls: The tough case of Cr(CO) 6

Sébastien Villaume, C. Daniel, D. Maynau, 2006 .

Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.

R. Bartlett, Sébastien Villaume, C. Daniel, 2005, The Journal of chemical physics.

Photodecomposition of trimethyltin halides: a theoretical study

C. Daniel, N. B. Amor, 2002 .

A computational mechanistic investigation of hydrogen production in water using the [Rh(III)(dmbpy)2Cl2](+)/[Ru(II)(bpy)3](2+)/ascorbic acid photocatalytic system.

A. Deronzier, F. Odobel, T. Stoll, 2015, Physical chemistry chemical physics : PCCP.

Photochemistry of Transition Metal Complexes: Theory

C. Daniel, 2011 .

Electronic spectra of RMn(CO)3(α-diimine) (RH, CH3): a CASSCF/CCI comparative study of the lowest singlet excited states

C. Daniel, T. Matsubara, G. J. Stor, 1994 .

Electrochemical Generation and Spectroscopic Characterization of the Key Rhodium(III) Hydride Intermediates of Rhodium Poly(bipyridyl) H2-Evolving Catalysts.

A. Deronzier, F. Odobel, T. Stoll, 2018, Inorganic chemistry.

Highly Emissive Red Heterobimetallic IrIII/MI (MI = CuI and AuI) Complexes for Efficient Light-Emitting Electrochemical Cells

A. Bonfiglio, S. Bellemin‐Laponnaz, Yin-Han Chen, 2022, Chemistry of Materials.

Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis.

J. Sýkora, C. Daniel, E. Gindensperger, 2012, The journal of physical chemistry. A.

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)

C. Daniel, S. Záliš, A. Vlček, 2003 .

Theoretical study of the electronic structure of MCH(2)(+)(M=Fe,Co,Ni).

R. Bartlett, Sébastien Villaume, C. Daniel, 2007, The Journal of chemical physics.

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes.

F. Plasser, S. Mai, L. González, 2019, Journal of chemical theory and computation.

Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics.

C. Daniel, E. Gindensperger, M. Fumanal, 2017, Journal of chemical theory and computation.

Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics.

T. Taketsugu, Yu Harabuchi, S. Maeda, 2016, Journal of chemical theory and computation.

Quantum chemical interpretation of ultrafast luminescence decay and intersystem crossings in rhenium(I) carbonyl bipyridine complexes.

C. Daniel, E. Gindensperger, J. Eng, 2015, Journal of chemical theory and computation.

A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3

L. González, C. Daniel, J. Full, 2001 .

Absorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge Transport.

C. Daniel, A. Monari, M. Fumanal, 2018, Chemistry.

Ab initio study of the electronic singlet excited-state properties of tryptophan in the gas phase: The role of alanyl side-chain conformations

C. Daniel, R. Marquardt, A. Haegy, 2010 .

One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems

C. Daniel, M. Alam, 2016, Theoretical Chemistry Accounts.

Phosphorescent cationic heterodinuclear IrIII/MI complexes (M = CuI, AuI) with a hybrid Janus-type N-heterocyclic carbene bridge.

A. Bonfiglio, S. Bellemin‐Laponnaz, C. Daniel, 2020, Chemistry.

Cobalt tetracarbonyl hydride and cobalt tricarbonyl hydride revisited: structure and electronic states through ab initio calculations

C. Daniel, A. Veillard, M. Rohmer, 1990 .

Structural Properties and UV-Visible Absorption Spectroscopy of Retinal-pyridyl-CN Re(I) Carbonyl Bipyridine Complex: A Theoretical Study.

C. Daniel, J. Eng, 2015, The journal of physical chemistry. A.

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.

C. Daniel, M. Fumanal, 2016, The journal of physical chemistry. A.

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

C. Daniel, S. Záliš, N. B. Amor, 2004 .

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes.

F. Neese, K. Takano, C. Daniel, 2023, The Journal of chemical physics.

π-Extended diketopyrrolopyrrole-porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies.

F. Bolze, C. Daniel, B. Ventura, 2016, Physical chemistry chemical physics : PCCP.

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).

R. Lindh, L. González, Michiko Atsumi, 2013, Physical chemistry chemical physics : PCCP.

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects.

S. Mai, L. González, A. Muñoz-Losa, 2017, Physical chemistry chemical physics : PCCP.

Intramolecular Nuclear Flux Densities

D. Sulzer, C. Daniel, J. Manz, 2014 .

Photodissociation dynamics of trimethyltin iodide

C. Daniel, D. Ambrosek, R. Marquardt, 2007 .

Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes

X. Assfeld, C. Daniel, A. Monari, 2013 .

A CASSCF/CASPT2 study of the low-lying excited states of Mn2(CO)10

O. Kühn, C. Daniel, M. Rohmer, 2000 .