Ab initio determination of the ionization potentials of DNA and RNA nucleobases.
暂无分享,去创建一个
Daniel Roca-Sanjuán | Manuela Merchán | Luis Serrano-Andrés | Mercedes Rubio | L. Serrano-Andrés | D. Roca‐Sanjuán | M. Merchán | Mercedes Rubio
[1] Markus P. Fülscher,et al. Theoretical Study of the Electronic Spectroscopy of Peptides. III. Charge-Transfer Transitions in Polypeptides , 1998 .
[2] P. Lebreton,et al. UV photoelectron and quantum mechanical characterization of DNA and RNA bases: valence electronic structures of adenine, 1,9-dimethyl-guanine, 1-methylcytosine, thymine and uracil , 1989 .
[3] N. Hush,et al. Ionization potentials and donor properties of nucleic acid bases and related compounds , 1975 .
[4] T. J. O'Donnell,et al. UV photoelectron studies of biological pyrimidines: the valence electronic structure of methyl substituted uracils , 1976 .
[5] P. Lebreton,et al. Ultraviolet photoelectron studies of biological pyrimidines. The valence electronic structure of cytosine , 1978 .
[6] J. V. Ortiz,et al. Ionization Energies and Dyson Orbitals of Thymine and Other Methylated Uracils , 2002 .
[7] M. Sevilla,et al. Ab initio molecular orbital calculations on DNA base pair radical ions: effect of base pairing on proton-transfer energies, electron affinities, and ionization potentials , 1992 .
[8] S. McGlynn,et al. Photoelectron spectroscopy of carbonyls. Biological molecules , 1977 .
[9] Markus P. Fülscher,et al. Multiconfigurational perturbation theory: Applications in electronic spectroscopy , 1996 .
[10] Paras N. Prasad,et al. Introduction to Biophotonics , 2003 .
[11] Manuela Merchán,et al. Quantum chemistry of the excited state: 2005 overview , 2005 .
[12] H. Paretzke,et al. Calculation of electron impact ionization cross sections of DNA using the Deutsch–Märk and Binary–Encounter–Bethe formalisms , 2003 .
[13] M. Sevilla,et al. Structure and Relative Stability of Deoxyribose Radicals in a Model DNA Backbone: Ab Initio Molecular Orbital Calculations , 1995 .
[14] B. Roos,et al. A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) , 2004 .
[15] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[16] L. Serrano-Andrés,et al. II - Ab Initio Methods for Excited States , 2005 .
[17] Massimo Olivucci,et al. I - Computational Photochemistry , 2005 .
[18] Nino Russo,et al. Theoretical determination of electron affinity and ionization potential of DNA and RNA bases , 2000 .
[19] Raymond Bonnett,et al. Chemical Aspects of Photodynamic Therapy , 2000 .
[20] J. V. Ortiz,et al. Ionization Energies and Dyson Orbitals of Cytosine and 1-Methylcytosine , 2003 .
[21] M. Rooman,et al. Contribution of cation-pi interactions to the stability of protein-DNA complexes. , 2000, Journal of molecular biology.
[22] N. Forsberg,et al. Vibronic structure in triatomic molecules: The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study , 1998 .
[23] S. J. Singer,et al. Domain energies of the dipolar lattice gas , 1992 .
[24] B. Pullman,et al. The ionization potentials of biological purines and pyrimidines. , 1967, Tetrahedron letters.
[25] M. Sevilla,et al. Ab initio molecular orbital calculations of DNA radical ions. 5. Scaling of calculated electron affinities and ionization potentials to experimental values , 1995 .
[26] S. McGlynn,et al. Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine 1,2. , 1976, Journal of the American Chemical Society.
[27] Sukhodub Lf,et al. Ionization potentials of nucleic acid nitrogenous bases , 1976 .
[28] Y. Varshavsky,et al. Ionization potentials and electron-donor ability of nucleic acid babes and their analogues , 1976 .
[29] D. Close. Calculation of the Ionization Potentials of the DNA Bases in Aqueous Medium , 2004 .
[30] Steen Steenken,et al. Purine bases, nucleosides, and nucleotides: aqueous solution redox chemistry and transformation reactions of their radical cations and e- and OH adducts , 1989 .
[31] Marianne Rooman,et al. Basis set and electron correlation effects on ab initio calculations of cation-π/H-bond stair motifs , 2003 .
[32] D. M. Close. Oxidative damage to cytosine: Implication for the study of radiation-induced damage to DNA , 2003 .
[33] S. McGlynn,et al. Photoelectron spectroscopy of some biological molecules , 1978 .
[34] Roland Lindh,et al. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .
[35] C. Crespo-Hernández,et al. Photoionization of DNA and RNA Bases, Nucleosides and Nucleotides Through a Combination of One- and Two-photon Pathways upon 266 nm Nanosecond Laser Excitation¶ , 2002, Photochemistry and photobiology.
[36] Y. Yu,et al. Intrinsic acidity and redox properties of the adenine radical cation 1 1 Dedicated to the memory of , 1999 .
[37] J. V. Ortiz,et al. Electron propagator calculations on uracil and adenine ionization energies , 2000 .
[38] L. Serrano-Andrés,et al. Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion. , 2006, The journal of physical chemistry. B.
[39] R. J. Boyd,et al. Electron affinities and ionization potentials of nucleotide bases , 2000 .
[40] A. Schweig,et al. Functional subunits in the nucleic acid bases uracil and thymine , 1975 .
[41] Y. Ishikawa,et al. Ab initio ionization energy thresholds of DNA and RNA bases in gas phase and in aqueous solution , 2004 .
[42] P. Lebreton,et al. Ultraviolet photoelectron studies of the ground-state electronic structure and gas-phase tautomerism of purine and adenine , 1980 .
[43] J. V. Ortiz,et al. Electron Propagator Theory of Guanine and Its Cations: Tautomerism and Photoelectron Spectra , 2000 .
[44] P. Kollman,et al. Encyclopedia of computational chemistry , 1998 .
[45] B. Roos,et al. Theoretical study of the electronic spectrum of magnesium-porphyrin , 1999 .
[46] A. Gräslund,et al. Ionic Base Radicals in γ-irradiated Oriented Non-deuterated and Fully Deuterated DNA , 1975 .