Ab initio study on deactivation pathways of excited 9H-guanine
Very recently, excited-state dynamics of the gas phase nucleobases were ... ab initio molecular dynamics simulations based on density functional restricted ...
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Ab Initio Studies on the Radiationless Decay Mechanisms of the
the lowest (1nπ*) excited state in the Franck-Condon region by very low energy ... of adenine in the gas phase, while hydrogen-abstraction photochemistry driven by ..... in the study of benzene and pyrazine38 and the guanine-cytosine base.
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Pairing of the nucleobases guanine and cytosine in the gas phase
... gas phase studied by IR–UV double-resonance spectroscopy and ab initio calculations ... external effects, we study isolated gas-phase complexes com- posed of paired ..... the guanine–cytosine dimer in the excited (S1) state. All values are.
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Theoretical Study of Guanine from Gas Phase to Aqueous Solution
Correlated ab initio methods have been exploited to study geometries and ... lowest singlet excited states of isolated and solvated ketoramino tautomers of ...
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Effective Strategy for Conformer-Selective - ACS Publications
Mar 18, 2016 ... Excited State Species: Application to the IR Spectroscopy of the N1H ... stability of these species has motivated many gas phase studies during the past ...... Mono- and Dihydrated Tautomers of Guanine: An ab Initio Post.
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Ab initio studies of photophysics of adenine and thymine molecules
The results of ab initio studies of the lowest excited singlet states of adenine, ..... On the other hand, the base pairing between adenine and thymine, and guanine and cytosine .... excitation at 240, 243 and 266 nm in the gas phase [28, 29].
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Ionization energies of aqueous nucleic acids: Photoelectron
pyrimidine nucleosides and ab initio calculations. Petr Slavíček,1 ... potentials provide a significant improvement to the corrected gas phase values used in the literature .... photoelectron study we have used a photon energy of 200 eV. Details of the ..... bases: Ionization potentials and excited states of the cations. Journal of ...
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Download PDF - eScholarship
Jan 1, 2015 ... Figure 1: Compilation of gas phase excited state lifetimes of selected nucleobases and ... first report of the resolved guanine REMPI spectrum 17, followed by those of adenine 18 and .... The following case study of adenine derivatives serves ... towards them by means of multi-reference ab initio methods 38.
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Excited states of protonated DNA/RNA bases - Hal
Apr 1, 2014 ... intrinsic properties of these building blocks of life in the gas phase. ... We performed a detailed study of the electronic spectroscopy of the five cold ... assignment is obtained with ab-initio calculations in the ground and excited states. .... Protonated guanine shows a well resolved spectrum with narrow bands ...
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Ultrafast non-radiative decay of gas-phase - RSC Publishing
Aug 13, 2015 ... For guanine–cytosine base pairs, Sobolewski and Domcke34,35 have ... Gas phase studies of ultrafast dynamics in DNA components larger than the ... excited state decay in all of the DNA nucleosides following UV excitation. ..... of nucleobases: semi-classical ab initio spectra simulations,. Phys. Chem.
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Full Text (PDF) - Proceedings of the National Academy of Sciences
Dec 14, 2010 ... chemical transformations induced by reactive excited states. The ultrafast ... report of a comprehensive dynamics study on all five DNA/RNA bases using ... on high-level ab initio methods for guanine, cytosine, and uracil combined ... Among the nucleobases, most of the experiments in gas phase have been ...
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Ultrafast Deactivation of an Excited Cytosine-Guanine Base Pair in
Abstract: Multiconfigurational ab initio calculations and QM/MM molecular dynamics simulations of a ... efficient radiationless decay of the excited state via an extended conical intersection seam. ... C-G base pair in gas phase and embedded in DNA (Figure 1). ..... base pair. To study how the DNA surroundings influence this.
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Gas-Phase Hydration Thermochemistry of Sodiated and Potassiated
In this context, numerous studies have been carried out in the gas phase to ...... J. : Ab initio study of the prototropic tautomerism of cytosine and guanine and their ..... G., Szalay, P.G.: Tautomers of cytosine and their excited electronic states: a ...
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PhysicalChemistry ChemicalPhysics Accepted - RSC Publishing
Mar 8, 2016 ... A systematic computational study of non-radiative decay pathways following UV excitation of ... guanine. For each of the latter, we identify low energy non- radiative decay .... Ab initio calculations attribute such efficient excited state .... in accord with gas phase experimental measurements.113 As fig.
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Electron Attachment to DNA and RNA Nucleobases: An - arXiv.org
electron attached state is found to be energetically accessible in gas phase. ... attached state of cytosine, adenine and guanine are dipole-bound type and their ... theoretical data available in literature and it calls for a new study using an .... NABs reveals that the VEA values obtained in different ab-initio methods differ widely ...
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Molecular Dynamics Simulations of Polymer Nanocomposites
Crick Base Pairing and Guanine N1 Acidity: Comparison of Gas Phase and ... Leszczynski Using Variational Monte Carlo for Excited States Calculations in ... P2 Charles H. Langley and Eric A. Noe Ab Initio Studies of Performic Acid, Peracetic.
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Jul 4, 2007 ... A detailed analysis of its spectrum and studies on some related .... analysis of which by ab initio calculation is still problematic, for e.g. H2O… ... Investigating biomolecules in the gas phase has become a popular issue in experimental .... hydration on singlet excited state structure of guanine and excited ...
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Photochemical Selectivity in Guanine-Cytosine Base-Pair - jstor
chemically stable. ab initio computation | DNA base pairs | IR-UV spectroscopy | ... excited state properties among the WC structure and other structures. The former exhibits ... We placed DNA bases in the gas phase by pulsed laser desorp - tion followed by ... (ii) Formation of clusters in the jet allowed us to study interactions ...
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TheoChem at RUB - Research - Doltsinis - Publications
Excited state dynamics and coupled proton-electron transfer of guanine: from the gas phase via microsolvation to aqueous solution, ... Ab initio surface hopping study of internal conversion of uridine,. Faraday Disc., 127 (2004) 231. [pdf].
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Gas-Phase Spectroscopy of Biomolecular Building Blocks
Dec 6, 2006 ... Gas-phase spectroscopy lends itself ideally to the study of isolated ... in many arrangements, but study of isolated guanine-cytosine pairs found the Watson- ... quantum-chemical methods and even ab initio Hartree-Fock and density- functional ..... connecting the S1 excited state and the S0 ground state.
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