Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra(108 visite) Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
Tipo di articolo: Journal Article,
Impact factor: 7.458, Impact factor a 5 anni: 7.536
Parole chiave: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,
Affiliazioni:
*** IBB - CNR *** Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy
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Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hern ndez, C. E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gonz les, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andr s, L., Merch n, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Alto, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Kwok, W. -M., Ma, C., Phillips, D. L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Mason, W. R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Kj rgaard, T., J rgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kj rgaard, T., Kristensen, K., Kauczor, J., J rgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kj rgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Sutherland, J. C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Becke, A. D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
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Yanai, T., Tew, D. P., Handy, N. C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M. J. G., Helgaker, T., Sa ek, P., Keal, T. W., Lutnaes, O. B., Tozer, D. J., Handy, N. C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D. E., Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http: //daltonprogram. org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
F lscher, M., Serrano-Andr s, L., Roos, B., A Theoretical Study of the Electronic Spectra of Adenine and Guanine (1997) J. Am. Chem. Soc., 119, pp. 6168-6176
Sutherland, J. C., Griffin, K., Magnetic Circular Dichroism of Adenine, Hypoxanthine, and Guanosine 5'-Diphosphate to 180 nm (1984) Biopolymers, 23, pp. 2715-2724
25 Records (23 escludendo Abstract e Conferenze). Impact factor totale: 104.586 (98.376 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 118.53 (112.345 escludendo Abstract e Conferenze).
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