Effects of molecular dynamics and solvation on the electronic structure of molecular probes (414 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.233, 5-year impact factor: 3.151
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84860332862&partnerID=40&md5=48f2fee8b288c61c9a8ba76e7323e8d5
Keywords: Absorption Spectra, Adenine, Dynamics, Electron Density Analysis, Epr Spectra, Nitroxides, Quantum Mechanical Calculations, Solution,
Affiliations:
*** IBB - CNR ***
IIT, CRIB Center for Advanced Biomaterials for Healthcare, Italian Institute of Technology, p.le Tecchio 80, 80125 Napoli, Italy
Dipartimento di Chimica Paolo Corradini, Università Federico II di Napoli, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano, SA, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
References:
(2012) Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems, , V. Barone (Ed.), Hoboken: Wile
Parr, R.G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , New York: Oxford University Press
Santoro, F., Barone, V., (2010) Int J Quantum Chem, 110, p. 476
Improta, R., Barone, V., (2004) Chem Rev, 104, p. 1231
Barone, V., (2005) J Chem Phys, 122, p. 014108
Leach, A.R., (2001) Molecular Modeling: Principles and Applications, , Harlow: Pearson Education
Carr, R., Parrinello, M., (1985) Phys Rev Lett, 55, p. 2471
Marx, D., Hutter, J., (2000) Modern methods and algorithms of quantum chemistry, 1, p. 301. , John von Neumann Institute for Computing, Julich,chap. Ab initio molecular dynamics: theory and implementation
Crespo-Hernandez, C.E., Cohen, B., Kohler, B., (2004) Chem Rev, 104, p. 1977
Middleton, C.T., de la Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu Rev Phys Chem, 60, p. 13
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem Photobiol Sci, 6, p. 717
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J Phys Chem Lett, 1, p. 2025
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J Am Chem Soc, 127, p. 6257
Lu, Y., Lan, Z.G., Thiel, W., (2011) Angew Chem Int Edit, 50, p. 6864
(1998) Biological Magnetic Resonance, Spin Labeling in the Next Millennium, 14. , L. J. Berliner (Ed.), New York: Plenum Press
Pavone, M., Cimino, P., Crescenzi, O., Sillanpaa, A., Barone, V., (2007) J Phys Chem B, 111, p. 8928
Pavone, M., Sillanpaa, A., Cimino, P., Crescenzi, O., Barone, V., (2006) J Phys Chem B, 110, p. 16189
Cimino, P., Pavone, M., Barone, V., (2007) J Phys Chem A, 111, p. 8482
Rinkevicius, Z., Murugan, N.A., Kongsted, J., Frecu, B., Steindal, A.H., Agren, H., (2011) J Chem Theory Comput, 7, p. 3261
Houriez, C., Ferre, N., Masella, M., Siri, D., (2008) J Chem Phys, 128, p. 244504
Pavone, M., Biczysko, M., Rega, N., Barone, V., (2010) J Phys Chem B, 114, p. 11509
Causà, M., Savin, A., (2011) J Phys Chem A, 115, p. 13139
Savin, A., Reviews of modern quantum chemistry: a celebration of the contributions of Robert G. Parr (2002) World Scientific, p. 43. , Singapore
Becke, A., (1990) J Chem Phys, 92, p. 5397
Cancès, E., Keriven, R., Lodier, F., Savin, A., (2004) Theor Chem Acc, 111, p. 373
Adamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Tomasi, J., Persico, M., (1994) Chem Rev, 94, p. 2027
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Schlegel, H.B., Millam, J.M., Iyengar, S.S., Voth, G.A., Daniels, A.D., Scuseria, G.E., Frisch, M.J., (2001) J Chem Phys, 114, p. 9758
Iyengar, S.S., Schlegel, H.B., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., (2001) J Chem Phys, 115, p. 10291
Schlegel, H.B., Iyengar, S.S., Li, X., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., (2002) J Chem Phys, 117, p. 8694
Rega, N., Iyengar, S.S., Voth, G.A., Schlegel, H.B., Vreven, T., Frisch, M.J., (2004) J Phys Chem B, 108, p. 4210
Prendergast, D., Grossman, J.C., Galli, G., (2005) J Chem Phys, 123, p. 014501
Lan, Z.G., Lu, Y., Fabiano, E., Thiel, W., (2011) Chem Phys Chem, 12, p. 1989
Barone, V., Cimino, P., Stendardo, E., (2008) J Chem Theor Acc, 4, p. 751
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09 Revision A.2., , Gaussian Inc. Wallingford CT
Dovesi, R., Saunders, V.R., Orlando, R., Zicovich-Wilson, C.M., Pascale, F., Civalleri, B., Doll, K., Lunell, M., (2009) Crystal 2009 user manual, , Turin University
Pecourt, J.M.L., Peon, J., Kohler, B., (2001) J Am Chem Soc, 123, p. 10370
Gustavsson, T., Sharonov, A., Onidas, D., Markovitsi, D., (2002) Chem Phys Lett, 356, p. 49
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) J Am Chem Soc, 126, p. 2262
Bisgaard, C.Z., Satzger, H., Ullrich, S., Stolow, A., (2009) Chem Phys Chem, 10, p. 101
Conti, I., Garavelli, M., Orlandi, G., (2009) J Am Chem Soc, 131, p. 16108
Serrano-Andres, L., Merchan, M., Borin, A.C., (2006) Proc Natl Acad Sci USA, 103, p. 8691
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102
Keana, J.F.W., Lee, T.D., Bernard, E.M., (1976) J Am Chem Soc, 98, p. 3025
Knauer, B.R., Napier, J.J., (1976) J Am Chem Soc, 91, p. 4395
Parr, R. G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , New York: Oxford University Press
Leach, A. R., (2001) Molecular Modeling: Principles and Applications, , Harlow: Pearson Education
Middleton, C. T., de la Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu Rev Phys Chem, 60, p. 13
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Lu, Y., Lan, Z. G., Thiel, W., (2011) Angew Chem Int Edit, 50, p. 6864
(1998) Biological Magnetic Resonance, Spin Labeling in the Next Millennium, 14. , L. J. Berliner (Ed.), New York: Plenum Press
Caus, M., Savin, A., (2011) J Phys Chem A, 115, p. 13139
Canc s, E., Keriven, R., Lodier, F., Savin, A., (2004) Theor Chem Acc, 111, p. 373
Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Schlegel, H. B., Millam, J. M., Iyengar, S. S., Voth, G. A., Daniels, A. D., Scuseria, G. E., Frisch, M. J., (2001) J Chem Phys, 114, p. 9758
Iyengar, S. S., Schlegel, H. B., Millam, J. M., Voth, G. A., Scuseria, G. E., Frisch, M. J., (2001) J Chem Phys, 115, p. 10291
Schlegel, H. B., Iyengar, S. S., Li, X., Millam, J. M., Voth, G. A., Scuseria, G. E., Frisch, M. J., (2002) J Chem Phys, 117, p. 8694
Lan, Z. G., Lu, Y., Fabiano, E., Thiel, W., (2011) Chem Phys Chem, 12, p. 1989
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09 Revision A. 2., , Gaussian Inc. Wallingford CT
Pecourt, J. M. L., Peon, J., Kohler, B., (2001) J Am Chem Soc, 123, p. 10370
Bisgaard, C. Z., Satzger, H., Ullrich, S., Stolow, A., (2009) Chem Phys Chem, 10, p. 101
Keana, J. F. W., Lee, T. D., Bernard, E. M., (1976) J Am Chem Soc, 98, p. 3025
Knauer, B. R., Napier, J. J., (1976) J Am Chem Soc, 91, p. 4395
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.233, 5-year impact factor: 3.151
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84860332862&partnerID=40&md5=48f2fee8b288c61c9a8ba76e7323e8d5
Keywords: Absorption Spectra, Adenine, Dynamics, Electron Density Analysis, Epr Spectra, Nitroxides, Quantum Mechanical Calculations, Solution,
Affiliations:
*** IBB - CNR ***
IIT, CRIB Center for Advanced Biomaterials for Healthcare, Italian Institute of Technology, p.le Tecchio 80, 80125 Napoli, Italy
Dipartimento di Chimica Paolo Corradini, Università Federico II di Napoli, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano, SA, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
References:
(2012) Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems, , V. Barone (Ed.), Hoboken: Wile
Parr, R.G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , New York: Oxford University Press
Santoro, F., Barone, V., (2010) Int J Quantum Chem, 110, p. 476
Improta, R., Barone, V., (2004) Chem Rev, 104, p. 1231
Barone, V., (2005) J Chem Phys, 122, p. 014108
Leach, A.R., (2001) Molecular Modeling: Principles and Applications, , Harlow: Pearson Education
Carr, R., Parrinello, M., (1985) Phys Rev Lett, 55, p. 2471
Marx, D., Hutter, J., (2000) Modern methods and algorithms of quantum chemistry, 1, p. 301. , John von Neumann Institute for Computing, Julich,chap. Ab initio molecular dynamics: theory and implementation
Crespo-Hernandez, C.E., Cohen, B., Kohler, B., (2004) Chem Rev, 104, p. 1977
Middleton, C.T., de la Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu Rev Phys Chem, 60, p. 13
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem Photobiol Sci, 6, p. 717
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J Phys Chem Lett, 1, p. 2025
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J Am Chem Soc, 127, p. 6257
Lu, Y., Lan, Z.G., Thiel, W., (2011) Angew Chem Int Edit, 50, p. 6864
(1998) Biological Magnetic Resonance, Spin Labeling in the Next Millennium, 14. , L. J. Berliner (Ed.), New York: Plenum Press
Pavone, M., Cimino, P., Crescenzi, O., Sillanpaa, A., Barone, V., (2007) J Phys Chem B, 111, p. 8928
Pavone, M., Sillanpaa, A., Cimino, P., Crescenzi, O., Barone, V., (2006) J Phys Chem B, 110, p. 16189
Cimino, P., Pavone, M., Barone, V., (2007) J Phys Chem A, 111, p. 8482
Rinkevicius, Z., Murugan, N.A., Kongsted, J., Frecu, B., Steindal, A.H., Agren, H., (2011) J Chem Theory Comput, 7, p. 3261
Houriez, C., Ferre, N., Masella, M., Siri, D., (2008) J Chem Phys, 128, p. 244504
Pavone, M., Biczysko, M., Rega, N., Barone, V., (2010) J Phys Chem B, 114, p. 11509
Causà, M., Savin, A., (2011) J Phys Chem A, 115, p. 13139
Savin, A., Reviews of modern quantum chemistry: a celebration of the contributions of Robert G. Parr (2002) World Scientific, p. 43. , Singapore
Becke, A., (1990) J Chem Phys, 92, p. 5397
Cancès, E., Keriven, R., Lodier, F., Savin, A., (2004) Theor Chem Acc, 111, p. 373
Adamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Tomasi, J., Persico, M., (1994) Chem Rev, 94, p. 2027
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Schlegel, H.B., Millam, J.M., Iyengar, S.S., Voth, G.A., Daniels, A.D., Scuseria, G.E., Frisch, M.J., (2001) J Chem Phys, 114, p. 9758
Iyengar, S.S., Schlegel, H.B., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., (2001) J Chem Phys, 115, p. 10291
Schlegel, H.B., Iyengar, S.S., Li, X., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., (2002) J Chem Phys, 117, p. 8694
Rega, N., Iyengar, S.S., Voth, G.A., Schlegel, H.B., Vreven, T., Frisch, M.J., (2004) J Phys Chem B, 108, p. 4210
Prendergast, D., Grossman, J.C., Galli, G., (2005) J Chem Phys, 123, p. 014501
Lan, Z.G., Lu, Y., Fabiano, E., Thiel, W., (2011) Chem Phys Chem, 12, p. 1989
Barone, V., Cimino, P., Stendardo, E., (2008) J Chem Theor Acc, 4, p. 751
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09 Revision A.2., , Gaussian Inc. Wallingford CT
Dovesi, R., Saunders, V.R., Orlando, R., Zicovich-Wilson, C.M., Pascale, F., Civalleri, B., Doll, K., Lunell, M., (2009) Crystal 2009 user manual, , Turin University
Pecourt, J.M.L., Peon, J., Kohler, B., (2001) J Am Chem Soc, 123, p. 10370
Gustavsson, T., Sharonov, A., Onidas, D., Markovitsi, D., (2002) Chem Phys Lett, 356, p. 49
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) J Am Chem Soc, 126, p. 2262
Bisgaard, C.Z., Satzger, H., Ullrich, S., Stolow, A., (2009) Chem Phys Chem, 10, p. 101
Conti, I., Garavelli, M., Orlandi, G., (2009) J Am Chem Soc, 131, p. 16108
Serrano-Andres, L., Merchan, M., Borin, A.C., (2006) Proc Natl Acad Sci USA, 103, p. 8691
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102
Keana, J.F.W., Lee, T.D., Bernard, E.M., (1976) J Am Chem Soc, 98, p. 3025
Knauer, B.R., Napier, J.J., (1976) J Am Chem Soc, 91, p. 4395
Parr, R. G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , New York: Oxford University Press
Leach, A. R., (2001) Molecular Modeling: Principles and Applications, , Harlow: Pearson Education
Middleton, C. T., de la Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu Rev Phys Chem, 60, p. 13
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Lu, Y., Lan, Z. G., Thiel, W., (2011) Angew Chem Int Edit, 50, p. 6864
(1998) Biological Magnetic Resonance, Spin Labeling in the Next Millennium, 14. , L. J. Berliner (Ed.), New York: Plenum Press
Caus, M., Savin, A., (2011) J Phys Chem A, 115, p. 13139
Canc s, E., Keriven, R., Lodier, F., Savin, A., (2004) Theor Chem Acc, 111, p. 373
Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Schlegel, H. B., Millam, J. M., Iyengar, S. S., Voth, G. A., Daniels, A. D., Scuseria, G. E., Frisch, M. J., (2001) J Chem Phys, 114, p. 9758
Iyengar, S. S., Schlegel, H. B., Millam, J. M., Voth, G. A., Scuseria, G. E., Frisch, M. J., (2001) J Chem Phys, 115, p. 10291
Schlegel, H. B., Iyengar, S. S., Li, X., Millam, J. M., Voth, G. A., Scuseria, G. E., Frisch, M. J., (2002) J Chem Phys, 117, p. 8694
Lan, Z. G., Lu, Y., Fabiano, E., Thiel, W., (2011) Chem Phys Chem, 12, p. 1989
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09 Revision A. 2., , Gaussian Inc. Wallingford CT
Pecourt, J. M. L., Peon, J., Kohler, B., (2001) J Am Chem Soc, 123, p. 10370
Bisgaard, C. Z., Satzger, H., Ullrich, S., Stolow, A., (2009) Chem Phys Chem, 10, p. 101
Keana, J. F. W., Lee, T. D., Bernard, E. M., (1976) J Am Chem Soc, 98, p. 3025
Knauer, B. R., Napier, J. J., (1976) J Am Chem Soc, 91, p. 4395
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. However, proper inclusion of these effects still represents a challenge in computational spectroscopy studies. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab initio molecular dynamics simulations to sample from the classical phase space of the system. Here, we discuss the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced. © 2012 Springer-Verlag.
Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. However, proper inclusion of these effects still represents a challenge in computational spectroscopy studies. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab initio molecular dynamics simulations to sample from the classical phase space of the system. Here, we discuss the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced. © 2012 Springer-Verlag.
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
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Vagliasindi LI, Arena G, Bonomo RP, Pappalardo G, Tabbì G
* Copper complex species within a fragment of the N-terminal repeat region in opossum PrP protein (357 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Mar 21; 40(11): 2441-2450.
Impact Factor: 3.838
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Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (286 views)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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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 (489 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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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 (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (465 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (16 views)
Methods Appl Fluoresc (ISSN: 2050-6120linking), 2022 May 5; 10(3): N/D-N/D.
Impact Factor: 2.79
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Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (6 views)
J Phys Chem Lett (ISSN: 1948-7185linking), 2022 Jan 13; 13(1): 251-257.
Impact Factor: 6.475
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (13 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* 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
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Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
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Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (375 views)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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Martinez-fernandez L, Improta R
* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (173 views)
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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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 (534 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (543 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Improta R, Vitagliano L, Esposito L
* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (271 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (306 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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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 (479 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, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (833 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Vagliasindi LI, Arena G, Bonomo RP, Pappalardo G, Tabbì G
* Copper complex species within a fragment of the N-terminal repeat region in opossum PrP protein (357 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Mar 21; 40(11): 2441-2450.
Impact Factor: 3.838
View Export to BibTeX Export to EndNote
Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (286 views)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
View Export to BibTeX Export to EndNote
Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
View Export to BibTeX Export to EndNote
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 (489 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
View Export to BibTeX Export to EndNote
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 (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (465 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
View Export to BibTeX Export to EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
View Export to BibTeX Export to EndNote
22 Records (19 excluding Abstracts).
Total impact factor: 101.864 (91.684 excluding Abstracts).
Total 5 year impact factor: 96.158 (85.535 excluding Abstracts).
Total impact factor: 101.864 (91.684 excluding Abstracts).
Total 5 year impact factor: 96.158 (85.535 excluding Abstracts).
414 views. Last view on Sunday 19 March 2023, 4:46:32
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