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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 6-8: A Special Issue in Honour of Professor Nicholas C. Handy
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Original Articles

A theoretical study of uracil and its tautomers in their lowest-lying triplet state

R. Zhang
,
A. Ceulemans
&
M.T. Nguyen *
Pages 983-994 | Received 01 Aug 2004, Accepted 29 Oct 2004, Published online: 21 Feb 2007

Citations (17)

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Shiva Irani, Seyed Mohammad Atyabi, Houri Mivehchi, Seyed Davar Siadat, Mohammad Reza Aghasadeghi & Ali Farhangi. (2011) Solvent effects on structural and thermochemical properties of p53 tumor-suppressor gene: a molecular modeling approach in drug design. International Journal of Nanomedicine 6, pages 2063-2069.
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S Irani, M Monajjemi, B Honarparvar, SM Atyabi & M Sadeghizadeh. (2011) Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design. International Journal of Nanomedicine 6, pages 213-218.
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Articles from other publishers (15)

Peicong Wu, Xueli Wang, Haifeng Pan & Jinquan Chen. (2023) Wavelength dependent excited state dynamics observed in canonical pyrimidine nucleosides. Journal of Photochemistry and Photobiology 18, pages 100211.
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A. L. Zatikyan & Sh. A. Markarian. (2022) FTIR ATR SPECTRAL AND THEORETICAL VIBRATIONAL STUDIES OF URACIL IN DIMETHYLSULFOXIDE OR DIETHYLSULFOXIDE SOLUTIONS. Journal of Structural Chemistry 63:3, pages 388-406.
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Andrea Kreppel & Christian Ochsenfeld. (2020) The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study. Journal of Chemical Theory and Computation 17:1, pages 96-104.
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Kacper Rzepiela, Aneta Buczek, Teobald Kupka & Małgorzata A. Broda. (2020) Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives. Molecules 25:17, pages 3931.
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Sergiu Adrian Chicu. (2019) Class Regular–Increased– and Class Iso–Toxicity, the two clearly defined and recognisable forms of the phenomenon. A developed Köln–Model (Hydractinia echinata Test–System. V.) study. Computational Toxicology 10, pages 17-25.
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Shaimaa F. Gad, Safinaz H. El-Demerdash, Ibrahim M. El-Mehasseb & Ahmed M. El-Nahas. (2019) Structure, stability and conversions of tautomers and rotamers of azulene-based uracil analogue. Journal of Molecular Structure 1182, pages 271-282.
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V. S. Anithaa, S. Vijayakumar, M. Sudha & R. Shankar. (2017) Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators. Journal of Molecular Modeling 23:12.
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Hossein Tavakol. (2017) Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers. Arabian Journal of Chemistry 10, pages S786-S799.
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Abdullah G. Al-Sehemi, Tarek M. El-Gogary, Karl Peter Wolschann & Gottfried Koehler. (2013) Structure and Stability of Chemically Modified DNA Bases: Quantum Chemical Calculations on 16 Isomers of Diphosphocytosine. ISRN Physical Chemistry 2013, pages 1-10.
Crossref
Patrick M. Hare, Chris T. Middleton, Kristin I. Mertel, John M. Herbert & Bern Kohler. (2008) Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine. Chemical Physics 347:1-3, pages 383-392.
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Tarek M. El-Gogary & Ahmed M. El-Nahas. (2008) Origin of reverse stability of diphosphouracil tautomers compared to their analogue uracil: DFT and ab initio study. Journal of Molecular Structure: THEOCHEM 851:1-3, pages 54-62.
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Abraham F. Jalbout, B. Trzaskowski, Y. Xia, Y. Li, X. Hu, H. Li, A. El-Nahas & Ludwik Adamowicz. (2007) Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers. Chemical Physics 332:2-3, pages 152-161.
Crossref
C. Gutlé,, J.-Y. Salpin, T. Cartailler, J. Tortajada & M.-P. Gaigeot. (2006) Proton Transfers Induced by Lead(II) in a Uracil Nucleobase:  A Study Based on Quantum Chemistry Calculations. The Journal of Physical Chemistry A 110:41, pages 11684-11694.
Crossref
Giuliano Alagona & Caterina Ghio. (2006) Protonated serotonin conformational landscape in vacuo and in aqueous solution (IEF-PCM): Role of correlation effects and monohydration. Journal of Molecular Structure: THEOCHEM 769:1-3, pages 123-134.
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Ru bo Zhang, Thérèse Zeegers-Huyskens, Arnout Ceulemans & Minh Tho Nguyen. (2005) Interaction of triplet uracil and thymine with water. Chemical Physics 316:1-3, pages 35-44.
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