, Handbooks of Metalloproteins, vol.1, 2001.
, Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations. Chap. 3. Quantum Biochemistry, 2010.
Protein states and proteinquakes, Proc. Natl Acad. Sci. USA, vol.82, pp.5000-5004, 1985. ,
Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation, Science, vol.350, pp.445-450, 2015. ,
Ultrafast myoglobin structural dynamics observed with an X-ray free-electron laser, Nat. Commun, vol.6, p.6772, 2015. ,
URL : https://hal.archives-ouvertes.fr/hal-01139805
Observing heme doming in myoglobin with femtosecond X-ray absorption spectroscopy, Struc. Dynam, vol.2, p.41713, 2015. ,
DFT computation of the intrinsic barrier to CO geminate recombination with heme compounds, J. Am. Chem. Soc, vol.122, pp.12401-12402, 2000. ,
Is the CO adduct of myoglobin bent, and does it matter?, Acc. Chem. Res, vol.34, pp.137-144, 2001. ,
Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study, Biophys. J, vol.81, pp.435-445, 2001. ,
Spin-forbidden CO Ligand recombination in myoglobin, Farad. Discuss, vol.127, pp.165-177, 2004. ,
Laser control of vibrational excitation in carboxyhemoglobin: a quantum wavepacket study, J. Chem. Phys, vol.123, p.44504, 2005. ,
State-selective excitation of the CO stretch in carboxyhemoglobin by mid-IR laser pulse shaping: a theoretical investigation, J. Phys. Chem. A, vol.117, pp.12884-12888, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00936648
Multidimensional vibrational quantum dynamics of CO-heme compounds: ultrafast IVR mediated Fe-CO bond-breaking after CO excitation?, Chem. Phys. Lett, vol.402, pp.48-53, 2005. ,
Quantum mechanical studies of the photodissociation of carbonylheme complexes, J. Am. Chem. Soc, vol.104, pp.2346-2351, 1982. ,
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin, J. Am. Chem. Soc, vol.124, pp.12070-12071, 2002. ,
Role of ligand bending in the photodissociation of O 2 vs CO-heme: a time-dependent density functional study, J. Am. Chem. Soc, vol.125, pp.15710-15711, 2003. ,
Excited state property of hardly photodissociable heme-CO adduct studied by time-dependent density functional theory, J. Phys. Chem. B, vol.109, pp.21110-21117, 2005. ,
Initial steps of the photodissociation of the CO ligated heme group, J. Phys. Chem. B, vol.107, pp.5623-5629, 2003. ,
The oxygen tension of arterial blood, J. Physiol, vol.20, pp.497-520, 1896. ,
Heme photolysis occurs by ultrafast excited state metal-to-ring charge transfer, Biophys. J, vol.80, p.2372, 2001. ,
DOI : 10.1016/s0006-3495(01)76207-8
URL : https://hal.archives-ouvertes.fr/hal-00838171
Photophysics and reactivity of heme proteins: a femtosecond absorption study of hemoglobin, myoglobin, and protoheme, Biochem, vol.27, pp.4049-4060, 1988. ,
and raditionless decay in several hemoproteins, J. Phys. Chem, vol.80, pp.2184-2191, 1976. ,
DOI : 10.1021/j100561a010
Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of, Chem. Eur. J, vol.19, pp.17541-17551, 2013. ,
Spin-vibronic quantum dynamics for ultrafast excited-state processes, Acc. Chem. Res, vol.48, pp.809-817, 2015. ,
DOI : 10.1021/ar500369r
Effect of tert-butyl functionalization on the photoexcited decay of a Fe(II)-N-heterocyclic carbene complex, J. Phys. Chem. C, vol.120, pp.17234-17241, 2016. ,
Sub-50-fs photoinduced spin crossover in [Fe (bpy) 3 ] 2+, Nat. Chem, vol.7, pp.629-633, 2015. ,
Coherent structural trapping through wave packet dispersion during photoinduced spin state switching, Nat. Comm, vol.6, p.6772, 2017. ,
DOI : 10.1038/ncomms15342
URL : https://hal.archives-ouvertes.fr/hal-01538614
Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy, Phys. Chem. Chem. Phys, vol.19, pp.14248-14255, 2017. ,
Wavepacket dynamics and the multi-configurational timedependent Hartree approach, J. Phys. Condens. Matter, vol.29, p.253001, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02018432
The absorption spectra and extinction coefficients of myoglobin, J. Biol. Chem, vol.179, pp.235-245, 1949. ,
Direct observation of cooling of heme upon photodissociation of carbonmonoxy myoglobin, Science, vol.278, pp.443-446, 1997. ,
The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry, Modern Inorganic Chemistry, 1984. ,
Pseudo-Jahn-Teller effect-a two-state paradigm in formation, deformation, and transformation of molecular systems and solids, Chem. Rev, vol.113, pp.1351-1390, 2013. ,
Harmonic and anharmonic dynamics of Fe-CO and Fe-O 2 in heme models, Biophys. J, vol.78, pp.93-100, 2000. ,
Doming modes and dynamics of model heme compounds, Proc. Natl Acad. Sci. USA, vol.99, pp.12526-12530, 2002. ,
Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A, vol.38, p.3098, 1988. ,
DOI : 10.1103/physreva.38.3098
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, vol.37, p.785, 1988. ,
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys, vol.58, pp.1200-1211, 1980. ,
Ab initio effective core potentials for molecular calculations. potentials for K to Au including the outermost core orbitals, J. Chem. Phys, vol.82, p.299, 1985. ,
Gaussian 09, Revision D.01, 2009. ,
The complete active space self-consistent field method and its applications in electronic structure calculations, Adv. Chem. Phys, vol.69, 1987. ,
Second-order perturbation theory with a complete active space self-consistent field reference function, J. Chem. Phys, vol.96, pp.1218-1226, 1992. ,
Main group atoms and dimers studied with a new relativistic ANO basis set, J. Phys. Chem. A, vol.108, p.2851, 2005. ,
New relativistic ANO basis sets for transition metal atoms, J. Phys. Chem. A, vol.109, pp.6575-6579, 2005. ,
Relativistic quantum chemistry: the multiconfigurational approach, Phys. Chem. Chem. Phys, vol.6, pp.2919-2927, 2004. ,
Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems, J. Chem. Phys, vol.134, p.214114, 2011. ,
MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table, J. Comput. Chem, vol.37, pp.506-541, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01409053
The multi-configurational time-dependent Hartree approach, Chem. Phys. Lett, vol.165, pp.73-78, 1990. ,
URL : https://hal.archives-ouvertes.fr/hal-02017481
Multilayer formulation of the multiconfiguration time-dependent Hartree theory, J. Chem. Phys, vol.119, p.1289, 2003. ,
URL : https://hal.archives-ouvertes.fr/hal-02021847