An excess electron trapped between thymine and adenine. Ab initio study

Jalbout AF.; Pichugin KY.; Adamowicz L.

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An excess electron trapped between thymine and adenine. Ab initio study

机译：过量的电子被困在胸腺嘧啶和腺嘌呤之间。从头算起

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The theoretical ab initio calculations performed in this work revealed two structural isomers of the anion of the canonical pair of nucleic acid bases, thymine and adenine, where the two bases are separated by more than 7 A but remain connected via an excess electron localized in the middle of the complex. In both systems the two monomers forming the complex point the positive poles of their dipoles at the electron - a configuration highly unstable for the neutral complex. (C) 2003 Elsevier B.V. All rights reserved. [References: 27]

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《Chemical Physics Letters》 |2003年第6期|共7页
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Jalbout AF.; Pichugin KY.; Adamowicz L.;
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Nucleic-acid bases; Molecular-orbital calculations; Ionization-potentials; Radical ions; Proton-transfer; Covalent anion; Affinities; Uracil; Dna; Pair;

机译：核酸碱;分子轨道计算;电离势;自由基离子;质子转移;共价阴离子;亲和力;尿嘧啶;Dna;对;

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1. An excess electron trapped between thymine and adenine. Ab initio study [J] . Jalbout AF., Pichugin KY., Adamowicz L. Chemical Physics Letters . 2003,第5a6期

机译：过量的电子被困在胸腺嘧啶和腺嘌呤之间。从头算起
2. Thymine Oxetanes as Charge Traps for Chemical Monitoring of Nucleic Acid Mediated Transfer of Excess Electrons [J] . Thorsten Stafforst, Ulf Diederichsen Angewandte Chemie . 2006,第32期

机译：胸腺嘧啶氧杂环丁烷作为电荷陷阱，用于化学监测核酸介导的过量电子转移
3. Intrinsic and defect-assisted trapping of electrons and holes in HfO_2: an ab initio study [J] . D. Munoz Ramo, J. L. Gavartin, A. L. Shluger, Microelectronic Engineering . 2007,第9a10期

机译：HfO_2中电子和空穴的本征和缺陷辅助俘获：从头算研究
4. Ab Initio Study of the Role of Oxygen and Excess Electrons in the Degradation of CH3NH3Pbl3 [C] . Linghai Zhang, Patrick H.-L. Sit Asia Communications and Photonics Conference . 2017

机译：从头算研究氧和过量电子在CH 3 NH 3 Pbl 3 降解中的作用
5. Model ab initio study of excess charge carrier solvation on conjugated carbon chains. [D] . Mayo, Michael Lynn. 2010

机译：从头开始研究共轭碳链上过量载流子溶剂化的模型。
6. Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH3NH3PbI3 perovskite: a time-domain ab initio study [O] . Jinlu He, Wei-Hai Fang, Run Long 2019

机译：揭示间质碘和氧钝化的氧化态对CH3NH3PbI3钙钛矿中电荷俘获和重组的影响：时域从头算研究
7. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine [O] . Hudock, Hanneli R, Levine, Benjamin G, Thompson, Alexis L, 2007

机译：电子激发的尿嘧啶和胸腺嘧啶的从头算分子动力学和时间分辨光电子能谱

An excess electron trapped between thymine and adenine. Ab initio study

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