UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (223 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Export to BibTeX Export to EndNote
Paper type: Book Chapter,
Impact factor: 0, 5-year impact factor: 0
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865507329&partnerID=40&md5=e989a5147fac5f0486630d87a30b984e
Keywords: Medium-Large, Emission Spectra, Pcm Td-Dft Methods, Uv-Vis Absorption,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto Biostrutturee Bioimmagini, Via Mezzocannone 16I, I80134 Naples, Italy
References:
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Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
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Terreno, E., Delli Castelli, D., Viale, A., (2010) S. Aime, Chem. Rev., 110, p. 3019
Olivucci, M., Sinicropi, A., (2005) Computational photochemistry, in Computational Photochemistry, 16. , M. Olivucci, Ed., Elsevier, Amsterdam
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Zewail, A. H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L. P., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R. M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Gr tzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Roos, B. O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B. O., Andersson, K., F lscher, M. P., Malmqvist, P. A., Serrano-Andres, L., Pierloot, K., Merch n, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Casida, M. K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E. K. U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R. J., Peyerimhoff, S. D., Bruna, P. J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R. J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
H ttig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A. I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
Sauer, S. P. A., Schreiber, M., Silva-Junior, M. R., Thiel, W., (2009) J. Chem. Theory Comput., 5, p. 555
Cramer, C. J., (2002) Essentials of Computational Chemistry, , Wiley, Hoboken, NJ
K hn, A., H ttig, C., (2003) J. Chem. Phys., 119, p. 5021
Caillie, C. V., (1999) R. D. Amos Chem. Phys. Lett., 308, p. 249
Caillie, C. V., (2000) R. D. Amos Chem. Phys. Lett., 317, p. 159
Marian, C. M., Gilka, N., (2008) J. Chem. Theoret. Comp., 4, p. 1501
Gross, E. K. U., Dreizler, R. M., (1995) Density Functional Theory, , Springer, Berlin
Stratmann, R. E., Scuseria, G. E., Frisch, M. J., (1998) J. Chem. Phys., 109, p. 8218
Tozer, D. J., Amos, R. D., Handy, N. C., Roos, B. O., Serrano-Andres, L., (1999) Mol. Phys., 97, p. 859
Maitra, T. N., Zhang, F., Cave, R. J., Burke, K., (2004) J. Chem. Phys., 120, p. 5932
Maitra, N. T., (2005) J. Chem. Phys., 122, p. 234104
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109
Rohrdanz, M. A., Martins, K. M., Herbert, J. M., (2009) J. Chem. Phys., 130, p. 054112
Becke, A. D., (1988) Phys. Rev., 38, pp. 3098-3100
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Boese, A. D., Handy, N. C., (2001) J. Chem. Phys., 114, p. 5497
Becke, A. D., (1993) J. Chem. Phys., 98, p. 5648
Ghosh, S. K., Parr, R. G., (1986) Phys. Rev., 34, p. 785
Lieb, E. H., Oxford, S., (1981) Int. J. Quantum Chem., 19, p. 427
Baerends, E. J., Ricciardi, G., Rosa, A., van Gisbergen, S. J. A., (2002) Coord. Chem. Rev., 230, p. 5
Middleton, C. T., de La Harpe, K., Su, C., Law, Y. K., Crespo-Hernadez, C., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 13
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 435
Clark, L. B., Tinoco Jr., I., (1965) J. Am. Chem. Soc., 87, p. 11
Kistler, K. A., Matsika, S., (2009) J. Phys. Chem., 113, p. 12396
Olsen, J. M., Aidas, K., Mikkelsen, K. V., Kongsted, J., (2010) J. Chem. Theoret. Comp., 6, p. 249
Gaigeot, M. P., Sprik, M., (2004) J. Phys. Chem., 108, p. 7458
Pryor, B. A., Palmer, P. M., Chen, Y., Topp, M. R., (1999) Chem. Phys. Lett., 299, p. 536
Frutos, L. M., Andruniow, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc. Nalt. Acad. Sci. U. S. A., 104, p. 7764
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, p. 3913
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Export to BibTeX Export to EndNote
Paper type: Book Chapter,
Impact factor: 0, 5-year impact factor: 0
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84865507329&partnerID=40&md5=e989a5147fac5f0486630d87a30b984e
Keywords: Medium-Large, Emission Spectra, Pcm Td-Dft Methods, Uv-Vis Absorption,
Affiliations:
*** IBB - CNR ***
CNR-Consiglio Nazionale delle Ricerche, Istituto Biostrutturee Bioimmagini, Via Mezzocannone 16I, I80134 Naples, Italy
References:
Tkachenko, N., (2006), Optical Spectroscopy Methods and Instrumentations, Elsevier, AmsterdamLaane, J., Takahashi, H., Bandrauk, A.D., (1998), Eds., Structure and Dynamics of Electronic Excited States, Springer, BerlinKlessinger, M., Michl, J., (1995), Eds., Excited States and Photo-Chemistry of Organic Molecules, VCH, Mannheim, BerlinWang, C.H., (1985) Spectroscopy of Condensed Media, , Academic, New Yor
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New York
Zewail, A.H., (1994) Femtochemistry: Ultrafast Dynamics of the Chemical Bond, , World Scientific, Singapore
Horbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Lustres, L.P., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem. Int. Ed., 44, p. 5635
Christie, R.M., (1971) Colour Chemistry, , Royal Society of Chemistry, Cambridge
Grätzel, M., (2009) Acc. Chem. Res., 42, pp. 1788-1798
Walzer, K., Maennig, B., Pfeiffer, M., Leo, K., (2007) Chem. Rev., 107, p. 1233
Verma, S., Watt, G.M., Mai, Z., Hasan, T., (2007) Photochem. Photobiol., 83, p. 996
Terreno, E., Delli Castelli, D., Viale, A., (2010) S. Aime, Chem. Rev., 110, p. 3019
Olivucci, M., Sinicropi, A., (2005) Computational photochemistry, in Computational Photochemistry, 16. , M. Olivucci, Ed., Elsevier, Amsterdam
Domcke, W., Yarkony, D.R., Koppel, H., (2004) Conical Intersections: Electronic Structure, Dynamics & Spectroscopy, , (Advanced Series in Physical Chemistry), World Scientific Publishing, Singapore
Roos, B.O., (1999) Acc. Chem. Res., 32, p. 137
Roos, B.O., Andersson, K., Fülscher, M.P., Malmqvist, P.A., Serrano-Andres, L., Pierloot, K., Merchán, M., Multiconflgurational perturbation theory: Applications in electronic spectroscopy (1996) Adv. Chem. Phys., 93, p. 219
Gagliardi, L., Roos, B., (2007) Chem. Soc. Rev., 36, p. 893
Casida, M.K., (1995), Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., World Scientific, SingaporeBurke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys, 123, p. 62206
Buenker, R.J., Peyerimhoff, S.D., Bruna, P.J., (1981), p. 91. , Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daudel, Eds., Reidel, Dordrecht, The NetherlandsGauss, J., (1998) Encyclopedia of Computational Chemistry, p. 615. , P. v. R. Schleyer, N. L. Clark, J. Gasteiger, H. F. Schaefer III, P. R. Schreiner, Eds., Wiley, Chichester
Bartlett, R.J., (1997) Modern Ideas in Coupled-Cluster Methods, , World Scientific, Singapore
Christiansen, O., Koch, H., Jorgensen, P., (1995) Chem. Phys. Lett., 243, p. 409
Hättig, C., Weigend, F., (2000) J. Chem. Phys., 113, p. 5154
Krylov, A.I., (2008) Annu. Rev. Phys. Chem., 59, p. 433
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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)
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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 (436 views)
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Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (439 views)
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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 (264 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
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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 (459 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
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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 (387 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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* 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 (436 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
Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (439 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
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 (264 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 (459 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 (387 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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7 Records (7 excluding Abstracts).
Total impact factor: 28.229 (28.229 excluding Abstracts).
Total 5 year impact factor: 28.112 (28.112 excluding Abstracts).
Total impact factor: 28.229 (28.229 excluding Abstracts).
Total 5 year impact factor: 28.112 (28.112 excluding Abstracts).
223 views. Last view on Saturday 14 January 2023, 12:09:08
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