DFT Calculations of the Electron Affinities of Nucleic Acid Bases: Dealing with Negative Electron Affinities
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Effects of ionization on stability of 1-methylcytosine - DFT and PCM studiesStructural dependence of electron transfer to non-covalent polar complexes.Direct experimental observation of the low ionization potentials of guanine in free oligonucleotides by using photoelectron spectroscopy.Photoelectron spectroscopic studies of 5-halouracil anions.Bound anionic states of adenine.Synthesis and EPR studies of 2'-deoxyuridines with alkynyl, rodlike linkages.UV excitation of single DNA and RNA strands produces high yields of exciplex states between two stacked bases.Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review.Structural antitumoral activity relationships of synthetic chalcones.Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM).Vertical detachment energies of anionic thymidine: Microhydration effects.Photoelectron spectroscopic study of the hydrated nucleoside anions: Uridine(-)(H(2)O)(n=0-2), cytidine(-)(H(2)O)(n=0-2), and thymidine(-)(H(2)O)(n=0,1).Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair.Ab initio study of alkylation of guanine-cytosine base pair by sulfur and nitrogen mustards.Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method.Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials.Should negative electron affinities be used for evaluating the chemical hardness?Barrier-free intermolecular proton transfer induced by excess electron attachment to the complex of alanine with uracil.Ab initio determination of the electron affinities of DNA and RNA nucleobases.Probing the interactions of the solvated electron with DNA by molecular dynamics simulations: II. bromodeoxyuridine-thymidine mismatched DNA.Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.Low-energy electron collisions with gas-phase uracil.Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivatives.Estimates of electronic coupling for excess electron transfer in DNA.Photoelectron spectroscopy of the parent anions of the nucleotides, adenosine-5'-monophosphate and 2'deoxyadenosine-5'-monophosphate.Photoelectron spectroscopy of hydrated adenine anions.Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases.Reactivity of prehydrated electrons toward nucleobases and nucleotides in aqueous solution.Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach.Microhydration of cytosine and its radical anion: Cytosine∙(H2O)n (n=1–5)Microsolvation effects on the electron capturing ability of thymine: Thymine-water clustersExcess Electron Localization in Solvated DNA Bases
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P2860
DFT Calculations of the Electron Affinities of Nucleic Acid Bases: Dealing with Negative Electron Affinities
description
im Februar 2002 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 2002
@uk
name
DFT Calculations of the Electr ...... h Negative Electron Affinities
@en
DFT Calculations of the Electr ...... h Negative Electron Affinities
@nl
type
label
DFT Calculations of the Electr ...... h Negative Electron Affinities
@en
DFT Calculations of the Electr ...... h Negative Electron Affinities
@nl
prefLabel
DFT Calculations of the Electr ...... h Negative Electron Affinities
@en
DFT Calculations of the Electr ...... h Negative Electron Affinities
@nl
P2093
P356
P1476
DFT Calculations of the Electr ...... h Negative Electron Affinities
@en
P2093
Michael D. Sevilla
Zhongli Cai
P304
P356
10.1021/JP013337B
P407
P577
2002-02-01T00:00:00Z