First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (608 views)
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.545, 5-year impact factor: 1.431
Url: Not available.
Keywords: Absorption And Emission, Casscf And Caspt2 Calculations, Solvent Inhomogeneous Broadening, Td-Dft, Time-Independent And Time-Dependent Methods, Vibronic Spectra,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain
Departamento de Química Física Universidad de Murcia, 30100 Murcia, Spain
University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain
Departamento de Qu mica F sica Universidad de Murcia, 30100 Murcia, Spain
References:
Biczysko, M., Bloino, J., Santoro, F., Barone, V., Time-independent approaches to simulate electronic spectra lineshapes, From small molecules to macrosystems (2011) Computational Strategies for Spectroscopy: from Small Molecules to Nanosystems, pp. 361-443. , Wiley, Chichester, (Chapter 10), V. Barone (Ed.
Lami, A., Santoro, F., (2011) Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches, , John Wiley & Sons, Inc., (Chapter 10)
Huh, J., Berger, R., Coherent state-based generating function approach for FranckCondon transitions and beyond (2012) J. Phys: Conf. Ser., 380, p. 012019
Borrelli, R., Capobianco, A., Peluso, A., Franck-Condon factors-Computational approaches and recent developments (2013) Can. J. Chem., 91, pp. 495-504
Santoro, F., http://village.pi.iccom.cnr.it/software, Fcclasses, a Fortran Code. (last accessed 27.02.14)Cederbaum, L., Gindensperger, E., Burghardt, I., Short-time dynamics through conical intersections in macrosystems (2005) Phys. Rev. Lett., 94, p. 113003
Gindensperger, E., Cederbaum, L.S., Quantum dynamics in macrosystems with several coupled electronic states: hierarchy of effective Hamiltonians (2007) J. Chem. Phys., 127, p. 124107
Picconi, D., Lami, A., Santoro, F., Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: application to the ππ * / nπ internal conversion in thymine (2012) J. Chem. Phys., 136, p. 244104
Beck, M.H., Jäckle, A., Worth, G.A., Meyer, H., The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets (2000) Phys. Rep., 324, pp. 2-105
Marini, A., Muñoz Losa, A., Pucci, A., Ruggeri, G., Mennucci, B., Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling (2010) Phys. Chem. Chem. Phys., 12, pp. 8999-9010
Pritchard, B., Autschbach, J., Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone (2010) Chem. Phys. Chem., 11, pp. 2409-2415
Jacquemin, D., Brémond, E., Planchat, A., Ciofini, I., Adamo, C., TD-DFT vibronic couplings in anthraquinones: from basis set and functional benchmarks to applications for industrial dyes (2011) J. Chem. Theor. Comp., 7, pp. 1882-1892
Chibani, S., Charaf-Eddin, A., Le Guennic, B., Jacquemin, D., Boranil and related NBO dyes: insights from theory (2013) J. Chem. Theor. Comp., 9, pp. 3127-3135
Alagia, M., Bodo, E., Decleva, P., Falcinelli, S., Ponzi, A., Richter, R., Stranges, S., The soft X-ray absorption spectrum of the allyl free radical (2013) Phys. Chem. Chem. Phys., 15, pp. 1310-1318
Chantzis, A., Laurent, D., Adamo, C., Jacquemin, D., Is the Tamm-Dancoff approximation reliable for the calculation of absorption and fluorescence band shapes? (2013) J. Chem. Theor. Comp., 9, pp. 4517-4525
Duschinsky, F., On the interpretation of electronic spectra of polyatomic molecules. I. The Franck-Condon principle (1937) Acta Physicochim. URSS, 7, pp. 551-566
Avila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082
Santoro, F., Lami, A., Improta, R., Barone, V., Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (2007) J. Chem. Phys., 126, p. 184102
Yan, Y., Mukamel, S., Eigenstate-free, green function, calculation of molecular absorption and fluorescence line shapes (1986) J. Chem. Phys., 85, pp. 5908-5923
Tang, J., Lee, M.T., Lin, S.H., Effects of the Duschinsky mode-mixing mechanism on temperature dependence of electron transfer processes (2003) J. Chem. Phys., 119, p. 7188
Tatchen, J., Pollak, E., Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule (2008) J. Chem. Phys., 128, p. 164303
Baiardi, A., Bloino, J., Barone, V., General time dependent approach to vibronic spectroscopy including Franck-Condon, Herzberg-Teller, and Duschinsky effects (2013) J. Chem. Theor. Comp., 9, pp. 4097-4115
Tomasi, J., Mennucci, B., Cammi, R., Quantum mechanical continuum solvation models (2005) Chem. Rev., 105, pp. 2999-3093
Marcus, A., Relation between charge transfer absorption and fluorescence spectra and the inverted region (1989) J. Phys. Chem., 93, pp. 3078-3086
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (2007) J. Chem. Phys., 127, p. 074504
Maroncelli, M., Fleming, G.R., Picosecond solvation dynamics of coumarin 153: the importance of molecular aspects of solvation (1987) J. Chem. Phys., 86, pp. 6221-6239
Fee, M., Maroncelli, R.S., Estimating the time-zero spectrum in time-resolved measurements of solvation dynamics (1994) Chem. Phys., 183, pp. 235-247
Horng, M.L., Gardecki, J., Papazyan, A., Maroncelli, M., Subpicosecond measurements of polar solvation dynamics: coumarin 153 revisited (1995) J. Phys. Chem., 99, pp. 17311-17337
Mu, A., Schanz, R., Ernsting, N.P., Grimme, S., May, A., Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations (1999) Phys. Chem. Chem. Phys., pp. 3209-3218
Matyushov, D.V., Newton, M.D., Understanding the optical band shape: coumarin-153 steady-state spectroscopy (2001) J. Phys. Chem. A, 105, pp. 8516-8532
Maroncelli, M., Zhang, X.-X., Liang, M., Roy, D., Ernsting, N.P., Measurements of the complete solvation response of coumarin 153 in ionic liquids and the accuracy of simple dielectric continuum predictions (2012) Farad. Disc., 154, p. 409
Pérez Lustres, J.L., Kovalenko, S., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum (2005) Angew. Chem. Int. Ed., 44, pp. 5635-5639
Allolio, C., Sebastiani, D., Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state (2011) Phys. Chem. Chem. Phys., 13, pp. 16395-16403
Sajadi, M., Weinberger, M., Wagenknecht, H.-A., Ernsting, N.P., Polar solvation dynamics in water and methanol: search for molecularity (2011) Phys. Chem. Chem. Phys., 13, pp. 17768-177674
Cerezo, J., Santoro, F., TDspectrum, A Routine for TD Calculations within FCclassesAvila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082
Ianconescu, R., Pollak, E., Photoinduced cooling of polyatomic molecules in an electronically excited state in the presence of Dushinskii rotations (2004) J. Phys. Chem. A, 108, pp. 7778-7784
Peng, Q., Niu, Y., Deng, C., Shuai, Z., Vibration correlation function formalism of radiative and non-radiative rates for complex molecules (2010) Chem. Phys., 370, pp. 215-222
Mukamel, S., Abe, S., Yan, Y.J., Islampour, R., Generating function for electronic spectra of polyatomic molecules (1985) J. Phys. Chem., 89, pp. 1983-1986
Cerezo, J., Zuñiga, J., Requena, A., Ávila Ferrer, F.J., Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (2013) J. Chem. Theor. Comp., 9, pp. 4947-4958
Marcus, R., Interactions in polar media. I. Interparticle interaction energy (1963) J. Chem. Phys., 21, pp. 1335-1340
Marcus, R.A., Free energy of nonequilibrium polarization systems (1963) J. Chem. Phys., 39, pp. 1734-1740
Lax, M., The Franck Condon principle and its application to crystals (1952) J. Chem. Phys., 457, pp. 1752-1760
Markham, J.J., Interaction of normal modes with electron traps (1959) Rev. Mod. Phys., 31, pp. 956-989
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods (2005) J. Chem. Phys., 123, p. 134512
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models (2005) J. Chem. Phys., 122, p. 104513
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory (2006) J. Chem. Phys., 124, p. 124520
Adamo, C., Barone, V., Toward reliable density functional methods without adjustable parameters: the PBE0 model (1999) J. Chem. Phys., 110, p. 6158
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (2007) J. Chem. Phys., 126, p. 084509
Improta, R., UV-visible absorption and emission energies in condensed phase by PCM-TD-DFT methods (2011) Computational Strategies for Spectroscopy: from Small Molecules to Nanosystems, pp. 39-76. , Wiley, Chichester, (Chapter 1), V. Barone (Ed.)
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., Gaussian09 Revision C.3Barone, V., Bloino, J., Biczysko, M., Santoro, F., Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (2009) J. Chem. Theor. Comp., 5, pp. 540-554
Dierksen, M., Grimme, S., An efficient approach for the calculation of Franck-Condon integrals of large molecules (2005) J. Chem. Phys., 122, p. 244101
Jankowiak, H.-C., Stuber, J.L., Berger, R., Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors (2007) J. Chem. Phys., 127, p. 234101
Hazra, A., Nooijen, M., Derivation and efficient implementation of a recursion formula to calculate harmonic Franck-Condon factors for polyatomic molecules (2003) Int. J. Quantum Chem., 95, pp. 643-657
Aquilante, F., Vico, L.D.E., Ferré, N., Ghigo, G., Malmqvist, P.-A.K., Neogrády, P., Pedersen, T.B., Lindh, R., Software News and Update MOLCAS 7: The Next Generation
Karlström, G., Lindh, R., Malmqvist, P.-A., Roos, B.O., Ryde, U., Veryazov, V., Widmark, P.-O., Seijo, L., MOLCAS: a program package for computational chemistry (2003) Comp. Mat. Sci., 28, pp. 222-239
Barone, V., Anharmonic vibrational properties by a fully automated second-order perturbative approach. (2005) J. Chem. Phys., 122, p. 14108
Ernsting, N., private communicationMoylan, C.R., Molecular hyperpolarizabilities of coumarin dyes (1994) J. Phys. Chem., 98, pp. 13513-13516
Baumann, W., Nagy, Z., Photoinduced charge transfer as revealed by ground and excited state dipole moments (1993) Pure Appl. Chem., 65, pp. 1729-1732
Andrzej, E., Effect of molecular vibrations on the MD/QC-simulated absorption spectra (2014) Int. J. Quantum Chem., 114, pp. 261-270
Santoro, F., http: //village. pi. iccom. cnr. it/software, Fcclasses, a Fortran Code. (last accessed 27. 02. 14) Cederbaum, L., Gindensperger, E., Burghardt, I., Short-time dynamics through conical intersections in macrosystems (2005) Phys. Rev. Lett., 94, p. 113003
Beck, M. H., J ckle, A., Worth, G. A., Meyer, H., The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets (2000) Phys. Rep., 324, pp. 2-105
Marini, A., Mu oz Losa, A., Pucci, A., Ruggeri, G., Mennucci, B., Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling (2010) Phys. Chem. Chem. Phys., 12, pp. 8999-9010
Jacquemin, D., Br mond, E., Planchat, A., Ciofini, I., Adamo, C., TD-DFT vibronic couplings in anthraquinones: from basis set and functional benchmarks to applications for industrial dyes (2011) J. Chem. Theor. Comp., 7, pp. 1882-1892
Avila Ferrer, F. J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082
Tang, J., Lee, M. T., Lin, S. H., Effects of the Duschinsky mode-mixing mechanism on temperature dependence of electron transfer processes (2003) J. Chem. Phys., 119, p. 7188
Horng, M. L., Gardecki, J., Papazyan, A., Maroncelli, M., Subpicosecond measurements of polar solvation dynamics: coumarin 153 revisited (1995) J. Phys. Chem., 99, pp. 17311-17337
Matyushov, D. V., Newton, M. D., Understanding the optical band shape: coumarin-153 steady-state spectroscopy (2001) J. Phys. Chem. A, 105, pp. 8516-8532
P rez Lustres, J. L., Kovalenko, S., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum (2005) Angew. Chem. Int. Ed., 44, pp. 5635-5639
Cerezo, J., Zu iga, J., Requena, A., vila Ferrer, F. J., Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (2013) J. Chem. Theor. Comp., 9, pp. 4947-4958
Marcus, R. A., Free energy of nonequilibrium polarization systems (1963) J. Chem. Phys., 39, pp. 1734-1740
Markham, J. J., Interaction of normal modes with electron traps (1959) Rev. Mod. Phys., 31, pp. 956-989
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., Gaussian09 Revision C. 3Barone, V., Bloino, J., Biczysko, M., Santoro, F., Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (2009) J. Chem. Theor. Comp., 5, pp. 540-554
Jankowiak, H. -C., Stuber, J. L., Berger, R., Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors (2007) J. Chem. Phys., 127, p. 234101
Karlstr m, G., Lindh, R., Malmqvist, P. -A., Roos, B. O., Ryde, U., Veryazov, V., Widmark, P. -O., Seijo, L., MOLCAS: a program package for computational chemistry (2003) Comp. Mat. Sci., 28, pp. 222-239
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.545, 5-year impact factor: 1.431
Url: Not available.
Keywords: Absorption And Emission, Casscf And Caspt2 Calculations, Solvent Inhomogeneous Broadening, Td-Dft, Time-Independent And Time-Dependent Methods, Vibronic Spectra,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain
Departamento de Química Física Universidad de Murcia, 30100 Murcia, Spain
University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain
Departamento de Qu mica F sica Universidad de Murcia, 30100 Murcia, Spain
References:
Biczysko, M., Bloino, J., Santoro, F., Barone, V., Time-independent approaches to simulate electronic spectra lineshapes, From small molecules to macrosystems (2011) Computational Strategies for Spectroscopy: from Small Molecules to Nanosystems, pp. 361-443. , Wiley, Chichester, (Chapter 10), V. Barone (Ed.
Lami, A., Santoro, F., (2011) Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches, , John Wiley & Sons, Inc., (Chapter 10)
Huh, J., Berger, R., Coherent state-based generating function approach for FranckCondon transitions and beyond (2012) J. Phys: Conf. Ser., 380, p. 012019
Borrelli, R., Capobianco, A., Peluso, A., Franck-Condon factors-Computational approaches and recent developments (2013) Can. J. Chem., 91, pp. 495-504
Santoro, F., http://village.pi.iccom.cnr.it/software, Fcclasses, a Fortran Code. (last accessed 27.02.14)Cederbaum, L., Gindensperger, E., Burghardt, I., Short-time dynamics through conical intersections in macrosystems (2005) Phys. Rev. Lett., 94, p. 113003
Gindensperger, E., Cederbaum, L.S., Quantum dynamics in macrosystems with several coupled electronic states: hierarchy of effective Hamiltonians (2007) J. Chem. Phys., 127, p. 124107
Picconi, D., Lami, A., Santoro, F., Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: application to the ππ * / nπ internal conversion in thymine (2012) J. Chem. Phys., 136, p. 244104
Beck, M.H., Jäckle, A., Worth, G.A., Meyer, H., The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets (2000) Phys. Rep., 324, pp. 2-105
Marini, A., Muñoz Losa, A., Pucci, A., Ruggeri, G., Mennucci, B., Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling (2010) Phys. Chem. Chem. Phys., 12, pp. 8999-9010
Pritchard, B., Autschbach, J., Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone (2010) Chem. Phys. Chem., 11, pp. 2409-2415
Jacquemin, D., Brémond, E., Planchat, A., Ciofini, I., Adamo, C., TD-DFT vibronic couplings in anthraquinones: from basis set and functional benchmarks to applications for industrial dyes (2011) J. Chem. Theor. Comp., 7, pp. 1882-1892
Chibani, S., Charaf-Eddin, A., Le Guennic, B., Jacquemin, D., Boranil and related NBO dyes: insights from theory (2013) J. Chem. Theor. Comp., 9, pp. 3127-3135
Alagia, M., Bodo, E., Decleva, P., Falcinelli, S., Ponzi, A., Richter, R., Stranges, S., The soft X-ray absorption spectrum of the allyl free radical (2013) Phys. Chem. Chem. Phys., 15, pp. 1310-1318
Chantzis, A., Laurent, D., Adamo, C., Jacquemin, D., Is the Tamm-Dancoff approximation reliable for the calculation of absorption and fluorescence band shapes? (2013) J. Chem. Theor. Comp., 9, pp. 4517-4525
Duschinsky, F., On the interpretation of electronic spectra of polyatomic molecules. I. The Franck-Condon principle (1937) Acta Physicochim. URSS, 7, pp. 551-566
Avila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082
Santoro, F., Lami, A., Improta, R., Barone, V., Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (2007) J. Chem. Phys., 126, p. 184102
Yan, Y., Mukamel, S., Eigenstate-free, green function, calculation of molecular absorption and fluorescence line shapes (1986) J. Chem. Phys., 85, pp. 5908-5923
Tang, J., Lee, M.T., Lin, S.H., Effects of the Duschinsky mode-mixing mechanism on temperature dependence of electron transfer processes (2003) J. Chem. Phys., 119, p. 7188
Tatchen, J., Pollak, E., Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule (2008) J. Chem. Phys., 128, p. 164303
Baiardi, A., Bloino, J., Barone, V., General time dependent approach to vibronic spectroscopy including Franck-Condon, Herzberg-Teller, and Duschinsky effects (2013) J. Chem. Theor. Comp., 9, pp. 4097-4115
Tomasi, J., Mennucci, B., Cammi, R., Quantum mechanical continuum solvation models (2005) Chem. Rev., 105, pp. 2999-3093
Marcus, A., Relation between charge transfer absorption and fluorescence spectra and the inverted region (1989) J. Phys. Chem., 93, pp. 3078-3086
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (2007) J. Chem. Phys., 127, p. 074504
Maroncelli, M., Fleming, G.R., Picosecond solvation dynamics of coumarin 153: the importance of molecular aspects of solvation (1987) J. Chem. Phys., 86, pp. 6221-6239
Fee, M., Maroncelli, R.S., Estimating the time-zero spectrum in time-resolved measurements of solvation dynamics (1994) Chem. Phys., 183, pp. 235-247
Horng, M.L., Gardecki, J., Papazyan, A., Maroncelli, M., Subpicosecond measurements of polar solvation dynamics: coumarin 153 revisited (1995) J. Phys. Chem., 99, pp. 17311-17337
Mu, A., Schanz, R., Ernsting, N.P., Grimme, S., May, A., Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations (1999) Phys. Chem. Chem. Phys., pp. 3209-3218
Matyushov, D.V., Newton, M.D., Understanding the optical band shape: coumarin-153 steady-state spectroscopy (2001) J. Phys. Chem. A, 105, pp. 8516-8532
Maroncelli, M., Zhang, X.-X., Liang, M., Roy, D., Ernsting, N.P., Measurements of the complete solvation response of coumarin 153 in ionic liquids and the accuracy of simple dielectric continuum predictions (2012) Farad. Disc., 154, p. 409
Pérez Lustres, J.L., Kovalenko, S., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum (2005) Angew. Chem. Int. Ed., 44, pp. 5635-5639
Allolio, C., Sebastiani, D., Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state (2011) Phys. Chem. Chem. Phys., 13, pp. 16395-16403
Sajadi, M., Weinberger, M., Wagenknecht, H.-A., Ernsting, N.P., Polar solvation dynamics in water and methanol: search for molecularity (2011) Phys. Chem. Chem. Phys., 13, pp. 17768-177674
Cerezo, J., Santoro, F., TDspectrum, A Routine for TD Calculations within FCclassesAvila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082
Ianconescu, R., Pollak, E., Photoinduced cooling of polyatomic molecules in an electronically excited state in the presence of Dushinskii rotations (2004) J. Phys. Chem. A, 108, pp. 7778-7784
Peng, Q., Niu, Y., Deng, C., Shuai, Z., Vibration correlation function formalism of radiative and non-radiative rates for complex molecules (2010) Chem. Phys., 370, pp. 215-222
Mukamel, S., Abe, S., Yan, Y.J., Islampour, R., Generating function for electronic spectra of polyatomic molecules (1985) J. Phys. Chem., 89, pp. 1983-1986
Cerezo, J., Zuñiga, J., Requena, A., Ávila Ferrer, F.J., Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (2013) J. Chem. Theor. Comp., 9, pp. 4947-4958
Marcus, R., Interactions in polar media. I. Interparticle interaction energy (1963) J. Chem. Phys., 21, pp. 1335-1340
Marcus, R.A., Free energy of nonequilibrium polarization systems (1963) J. Chem. Phys., 39, pp. 1734-1740
Lax, M., The Franck Condon principle and its application to crystals (1952) J. Chem. Phys., 457, pp. 1752-1760
Markham, J.J., Interaction of normal modes with electron traps (1959) Rev. Mod. Phys., 31, pp. 956-989
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods (2005) J. Chem. Phys., 123, p. 134512
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models (2005) J. Chem. Phys., 122, p. 104513
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory (2006) J. Chem. Phys., 124, p. 124520
Adamo, C., Barone, V., Toward reliable density functional methods without adjustable parameters: the PBE0 model (1999) J. Chem. Phys., 110, p. 6158
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (2007) J. Chem. Phys., 126, p. 084509
Improta, R., UV-visible absorption and emission energies in condensed phase by PCM-TD-DFT methods (2011) Computational Strategies for Spectroscopy: from Small Molecules to Nanosystems, pp. 39-76. , Wiley, Chichester, (Chapter 1), V. Barone (Ed.)
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., Gaussian09 Revision C.3Barone, V., Bloino, J., Biczysko, M., Santoro, F., Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (2009) J. Chem. Theor. Comp., 5, pp. 540-554
Dierksen, M., Grimme, S., An efficient approach for the calculation of Franck-Condon integrals of large molecules (2005) J. Chem. Phys., 122, p. 244101
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First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
We compute the line shape of absorption and emission electronic spectra of two different dyes, Coumarin C153 and N-methyl-6-Quinolinium betaine accounting for the vibronic structure, temperature effects and polar solvent inhomogeneous broadening, without using any phenomenological parameter. We exploit a number of recent developments including a time-dependent (TD) approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific (SS) implementation of Polarizable Continuum Model (PCM). This latter is adopted to compute the solvent reorganization energy connected to inhomogenoeus broadening. We compute the absorption and fluorescence spectra in the gas-phase, non-polar and polar solvents analyzing the relative importance of different sources of broadening. To this end we investigate the performance of TD Density Functional Theory, Complete Active Space Self Consistent Field (CASSCF) and Complete Active Space second-order Perturbation Theory (CASPT2) methods in the computation of inhomogeneous broadening. © 2014 Elsevier B.V.
We compute the line shape of absorption and emission electronic spectra of two different dyes, Coumarin C153 and N-methyl-6-Quinolinium betaine accounting for the vibronic structure, temperature effects and polar solvent inhomogeneous broadening, without using any phenomenological parameter. We exploit a number of recent developments including a time-dependent (TD) approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific (SS) implementation of Polarizable Continuum Model (PCM). This latter is adopted to compute the solvent reorganization energy connected to inhomogenoeus broadening. We compute the absorption and fluorescence spectra in the gas-phase, non-polar and polar solvents analyzing the relative importance of different sources of broadening. To this end we investigate the performance of TD Density Functional Theory, Complete Active Space Self Consistent Field (CASSCF) and Complete Active Space second-order Perturbation Theory (CASPT2) methods in the computation of inhomogeneous broadening. © 2014 Elsevier B.V.
First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
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First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
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Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
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Impact Factor: 4.411
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
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Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (204 views)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (462 views)
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Impact Factor: 2.883
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Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (266 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (521 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
View Export to BibTeX Export to EndNote
Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (482 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (268 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (22 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
View Export to BibTeX Export to EndNote
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (208 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
View Export to BibTeX Export to EndNote
Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (204 views)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
View Export to BibTeX Export to EndNote
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (462 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
View Export to BibTeX Export to EndNote
Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (266 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
View Export to BibTeX Export to EndNote
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (521 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
View Export to BibTeX Export to EndNote
Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (482 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
View Export to BibTeX Export to EndNote
Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (268 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
View Export to BibTeX Export to EndNote
8 Records (8 excluding Abstracts).
Total impact factor: 28.463 (28.463 excluding Abstracts).
Total 5 year impact factor: 26.52 (26.52 excluding Abstracts).
Total impact factor: 28.463 (28.463 excluding Abstracts).
Total 5 year impact factor: 26.52 (26.52 excluding Abstracts).
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