Urocanic acid photochemistry and photobiology, Photochem. Photobiol, vol.69, pp.115-135, 1999. ,
DOI : 10.1562/0031-8655(1999)069<0115:uapap>2.3.co;2
URL : https://onlinelibrary.wiley.com/doi/pdf/10.1111/j.1751-1097.1999.tb03264.x
Spectroscopic and dynamic studies of the epidermal chromophores trans-urocanic acid and eumelanin, Acc. Chem. Res, vol.33, pp.307-313, 2000. ,
Recent advances in urocanic acid photochemistry, photobiology and photoimmunology, Photochem. Photobiol. Sci, vol.7, pp.655-667, 2008. ,
DOI : 10.1039/b717398a
Urocanic acid in the skin: a mixed blessing?, J. Invest. Dermat, vol.131, pp.14-17, 2011. ,
Antitumor effects of cis-urocanic acid on experimental urothelial cell carcinoma of the bladder, J. Urol, vol.187, pp.1445-1449, 2012. ,
Expression of VjbR under nutrient limitation conditions is regulated at the post-transcriptional level by specific acidic pH values and urocanic acid, PLoS One, vol.7, pp.1-9, 2012. ,
Galectin-7, induced by cis-urocanic acid and ultraviolet B irradiation, down-modulates cytokine production by T lymphocytes, Exp. Dermatol, vol.22, pp.840-842, 2013. ,
DOI : 10.1111/exd.12268
cis-Urocanic acid as a potential nickel(II) binding molecule in the human skin, Dalton Trans, vol.43, pp.3196-3201, 2014. ,
Improved biocompatibility of polyethylenimine (PEI) as a gene carrier by conjugating urocanic acid: In vitro and in vivo, Macromol. Res, vol.23, pp.387-395, 2015. ,
cisUrocanic acid prevents inflammation and cell death in UVB-treated ARPE-19 cells, Acta Ophthalm, vol.93, p.427, 2015. ,
Urocanic acid-modified chitosan nanoparticles can confer anti-inflammatory effect by delivering CD98 siRNA to macrophages, Colloids Surf. B, vol.143, pp.186-193, 2016. ,
Increased cis-to-trans urocanic acid ratio in the skin of chronic spontaneous urticaria patients, Sci. Rep, vol.7, p.1318, 2017. ,
A wavelength effect on urocanic acid E/Z photoisomerization, Photochem. Photobiol, vol.40, pp.549-550, 1984. ,
Establishment of a kinetic model for urocanic acid photoisomerization, J. Photochem. Photobiol. B, vol.33, pp.211-217, 1996. ,
Primary processes of the electronic excited states of trans-urocanic acid, J. Phys. Chem. A, vol.101, pp.969-972, 1997. ,
A spectroscopic study of the epidermal ultraviolet chromophore trans-urocanic acid, J. Am. Chem. Soc, vol.119, pp.2715-2721, 1997. ,
The origin of the wavelength-dependent photoreactivity of trans-urocanic acid, Photochem. Photobiol, vol.67, pp.538-540, 1998. ,
Urocanic acid isomers are good hydroxyl radical scavengers: a comparative study with structural analogues and with uric acid, Biochim. Biophys. Acta, vol.1428, pp.117-120, 1999. ,
Photogeneration and quenching of reactive oxygen species by urocanic acid, J. Am. Chem. Soc, vol.124, pp.3461-3468, 2002. ,
Some photophysical studies of cis-and trans-urocanic acid, Photochem. Photobiol. Sci, vol.1, pp.327-332, 2002. ,
Formation of singlet oxygen by urocanic acid by UVA irradiation and some consequences thereof, Photochem. Photobiol, vol.75, pp.565-569, 2002. ,
Concerning the photodiastereomerization and protic equilibria of urocanic acid and its complex with human serum albumin, Monatsh. Chem, vol.135, pp.1297-1304, 2004. ,
The effect of molecular environment on the photoisomerization of urocanic acid., Photochem. Photobiol, vol.80, pp.257-261, 2004. ,
Singlet oxygen generation by UVA light exposure of endogenous photosensitizers, Biophys. J, vol.91, pp.1452-1459, 2006. ,
The evaluation of the amount of cis-and trans-urocanic acid in the stratum corneum by Raman spectroscopy, Photochem. Photobiol. Sci, vol.9, pp.730-733, 2010. ,
Electronic spectroscopy and photoisomerization of trans-urocanic acid in a supersonic jet, J. Am. Chem. Soc, vol.123, pp.961-966, 2001. ,
Electronic spectra, structure and photoisomerization of urocanic acid, Spectrochim. Acta, vol.51, pp.831-838, 1995. ,
A theoretical study of the conformers of trans-and cis-urocanic acid, J. Mol. Struct.: THEOCHEM, vol.331, pp.169-179, 1995. ,
Quantum-chemical gasphase calculations on the protonation forms of trans-and cis-urocanic acid, Struct. Chem, vol.8, pp.331-342, 1997. ,
Quantum chemical calculations on the intramolecular hydrogen bond of cis-urocanic acid, J. Mol. Struct.: THEOCHEM, vol.452, pp.185-202, 1998. ,
A CASSCF study on the lowest ? ? ? * excitation of urocanic acid, Int. J. Quant. Chem, vol.72, pp.25-37, 1999. ,
A theoretical study of the low-lying excited states of trans-and cis-urocanic acid, J. Phys. Chem. A, vol.103, pp.9864-9871, 1999. ,
A theoretical study of the lowlying states of the anionic and protonated ionic forms of urocanic acid, J. Phys. Chem. A, vol.104, pp.8796-8805, 2000. ,
A TD-DFT study of the photochemistry of urocanic acid in biologically relevant ionic, rotameric, and protomeric forms, J. Am. Chem. Soc, vol.123, pp.9817-9821, 2001. ,
Hydration structure and conformational dynamics of urocanic acid: a computer simulation study, Mol. Phys, vol.100, pp.1873-1886, 2002. ,
Gas phase photoisomerization of urocanic acid-a theoretical study, Chem. Phys. Lett, vol.370, pp.625-630, 2003. ,
TD-DFT computational insight into the origin of wavelength-dependent E/Z photoisomerization of urocanic acid, J. Phys. Chem. A, vol.108, pp.5662-5669, 2004. ,
Theoretical investigation of the photosensitization mechanisms of urocanic acid, J. Photochem. Photobiol. B, vol.91, pp.96-98, 2008. ,
Urocanic acid as an efficient hydroxyl radical scavenger: a quantum theoretical study, J. Mol. Model, vol.17, pp.59-72, 2011. ,
The role of tautomers in the UV absorption of urocanic acid, Phys. Chem. Chem. Phys, vol.13, pp.4686-4692, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-01415210
Photochemical mechanisms of radiationless deactivation processes in urocanic acid, J. Phys. Chem. B, vol.118, pp.976-985, 2014. ,
Orthogonalization corrections for semiempirical methods, Theor. Chem. Acc, vol.103, issue.6, pp.495-506, 2000. ,
Semiempirical quantum-chemical methods, WIREs Comput. Mol. Sci, vol.4, pp.145-157, 2014. ,
DOI : 10.1002/wcms.1161
Semiempirical quantum-chemical orthogonalization-corrected methods: theory, implementation, and parameters, J. Chem. Theory Comput, vol.12, pp.1082-1096, 2016. ,
DOI : 10.1021/acs.jctc.5b01046
URL : https://doi.org/10.1021/acs.jctc.5b01046
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach, J. Comput. Chem, vol.24, pp.714-726, 2003. ,
Semiempirical quantumchemical orthogonalization-corrected methods: benchmarks of electronically excited states, J. Chem. Theory Comput, vol.12, pp.4400-4422, 2016. ,
Isomerization through conical intersections, Annu. Rev. Phys. Chem, vol.58, pp.613-634, 2007. ,
DOI : 10.1146/annurev.physchem.57.032905.104612
Molecular driving forces for Z/E isomerization mediated by heteroatoms: the example hemithioindigo, J. Phys. Chem. A, vol.114, pp.13016-13030, 2010. ,
Dynamical correlation effects on photoisomerization: ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base, J. Phys. Chem. B, vol.120, pp.1940-1949, 2016. ,
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores, Chem. Rev, vol.117, issue.22, pp.13502-13565, 2017. ,
Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of ohydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone, Phys. Chem. Chem. Phys, vol.1, pp.3065-3072, 1999. ,
Theoretical study of benzotriazole uv photostability: ultrafast deactivation through coupled proton and electron transfer triggered by a chargetransfer state, J. Am. Chem. Soc, vol.126, pp.2912-2922, 2004. ,
Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory, J. Phys. Chem. A, vol.111, pp.11302-11310, 2007. ,
Tailoring the Schiff base photoswitching-a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer, Phys. Chem. Chem. Phys, vol.19, pp.5318-5325, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-01774190
Molecular dynamics with electronic transitions, J. Chem. Phys, vol.93, pp.1061-1071, 1990. ,
DOI : 10.1063/1.459170
Nonadiabatic dynamics with trajectory surface hopping method, WIREs Comput. Mol. Sci, vol.1, pp.620-633, 2011. ,
DOI : 10.1002/wcms.64
URL : https://hal.archives-ouvertes.fr/hal-01415205
Ab initio non-adiabatic molecular dynamics, Phys. Chem. Chem. Phys, vol.15, pp.18336-18348, 2013. ,
DOI : 10.1039/c3cp51514a
Trajectory-based nonadiabatic dynamics with time-dependent density functional theory, ChemPhysChem, vol.14, pp.1314-1340, 2013. ,
DOI : 10.1002/cphc.201200941
Understanding the surface hopping view of electronic transitions and decoherence, Annu. Rev. Phys. Chem, vol.67, issue.1, pp.387-417, 2016. ,
Photoswitching of salicylidene methylamine: a theoretical photodynamics study, J. Phys. Chem. B, vol.119, pp.2702-2710, 2015. ,
Computational design of a family of light-driven rotary molecular motors with improved quantum efficiency, J. Phys. Chem. Lett, vol.7, pp.105-110, 2016. ,
Excited-state proton-transfer-induced trapping enhances the fluorescence emission of a locked GFP chromophore, J. Chem. Theory Comput, vol.12, pp.753-764, 2016. ,
Photoisomerization of arylazopyrazole photoswitches: stereospecific excited-state relaxation, Angew. Chem. Int. Ed, vol.55, pp.14009-14013, 2016. ,
Excitedstate decay paths in tetraphenylethene derivatives, J. Phys. Chem. A, vol.121, issue.13, pp.2572-2579, 2017. ,
MNDO99 program, version 6.1, 2007. ,
Available from the author upon private communication, 2007. ,
, , 1989.
, ChemShell, a Computational Chemistry Shell, see www.chemshell.org
Chemshella modular software package for QM/MM simulations, WIREs Comput. Mol. Sci, vol.4, pp.101-110, 2014. ,
Critical appraisal of the fewest switches algorithm for surface hopping, J. Chem. Phys, vol.126, issue.13, p.134114, 2007. ,
Adaptive time steps in trajectory surface hopping simulations, J. Chem. Phys, vol.144, p.194108, 2016. ,
, Conical Intersections: Electronic Structure, 2004.
, Conical Intersections: Theory, Computation and Experiment, 2011.
Lischka, Nonadiabatic excited-state dynamics of polar ?-systems and related model compounds of biological relevance, Phys. Chem. Chem. Phys, vol.10, pp.482-494, 2008. ,
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B, vol.58, pp.7260-7268, 1998. ,
The on-the-fly surface-hopping program system Newton-X: application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems, J. Photochem. Photobiol. A, vol.190, issue.2, pp.228-240, 2007. ,
Ultrafast measurements of excited state intramolecular proton transfer (ESIPT) in room temperature solutions of 3-hydroxyflavone and derivatives, J. Phys. Chem. A, vol.105, pp.3709-3718, 2001. ,
Microscopic mechanism of ultrafast excited-state intramolecular proton transfer: a 30-fs study of 2(2 ?-hydroxyphenyl)benzothiazole, J. Phys. Chem. A, vol.107, pp.10580-10590, 2003. ,
Monitoring ultrafast intramolecular proton transfer processes in an unsymmetric ?-diketone, Phys. Chem. Chem. Phys, vol.17, pp.8459-8466, 2015. ,
Excited-state dynamics of a benzotriazole photostabilizer: 2-(2 ?-hydroxy-5 ?-methylphenyl)benzotriazole, J. Phys. Chem. A, vol.121, pp.6377-6387, 2017. ,
Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide, Phys. Chem. Chem. Phys, vol.20, pp.2646-2655, 2018. ,
On-the-fly CASPT2 surface-hopping dynamics, J. Chem. Theory Comput, vol.13, pp.3676-3683, 2017. ,