Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Lorna E. Bailey"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 767:131-138
Hydrogen-bonded dimers of uracil, N1-methyluracil, cysteine, lysine and phenylalanine have been studied by density functional theory (DFT), at the B3LYP/6-311++G** level, with counterpoise correction. In self-association, the most stable hydrogen-bon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8b94188d64887dd06f03e40464aee21
https://doi.org/10.1016/j.theochem.2006.05.034
https://doi.org/10.1016/j.theochem.2006.05.034
Autor:
Luis M. Sesé, Lorna E. Bailey
Publikováno v:
The Journal of Chemical Physics. 121:10076-10087
A study of the asymptotic decay of the pair radial correlations in the bare quantum hard-sphere (QHS) fluid and in the quantum hard-sphere Yukawa (QHSY) fluid is presented. The conditions explored are far from quantum exchange and are contained withi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5341b4ed2d9271e659cdbc7e28846e
https://doi.org/10.1063/1.1808115
https://doi.org/10.1063/1.1808115
Autor:
Luis M. Sesé, Lorna E. Bailey
Publikováno v:
The Journal of Chemical Physics. 119:10256-10267
The quantum hard-sphere fluid with attractive Yukawa interactions is studied along several isochores, at low and medium densities, by varying the rest of the parameters that define its state points (the temperature, and the well-depth and inverse ran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f0d061531e1d5c43a134f6380aaf067
https://doi.org/10.1063/1.1618731
https://doi.org/10.1063/1.1618731
Autor:
Luis M. Sesé, Lorna E. Bailey
Publikováno v:
The Journal of Chemical Physics. 115:6557-6568
A study of the asymptotic decay of the pair radial correlations that can be defined in the path-integral quantum hard-sphere fluid is presented. These distinct quantum pair correlations arise from the breaking of the classical spherical symmetry of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fc1725ae5244e41443d72a3c66c62c8
https://doi.org/10.1063/1.1401818
https://doi.org/10.1063/1.1401818
Publikováno v:
Journal of Molecular Structure. :465-469
The experimental FTIR and FT-Raman spectra of the antiviral nucleoside analogue 5-iodo-2′-deoxyuridine (IDU) were assigned on the basis of normal coordinate analyses carried out by two different procedures, based on the Wilson GF method: a) using a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93ae06271a026ae2985ba8b5459e619d
https://doi.org/10.1016/s0022-2860(98)00773-x
https://doi.org/10.1016/s0022-2860(98)00773-x
Publikováno v:
Nucleosides and Nucleotides. 16:1041-1044
The advantages of different methods for obtaining a reliable assignment of the vibrational spectra of the antitumoral and antiviral nucleoside analogue, 5-fluoro-2′-deoxyuridine. FdU, are evaluated as a basis for the study of FdU-containing polymer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09e025b373fcbc9ec75d6ac74ad29003
https://doi.org/10.1080/07328319708006128
https://doi.org/10.1080/07328319708006128
Publikováno v:
Biospectroscopy. 3:47-59
The Fourier transform infrared and Fourier transform Raman spectra of adenosine in the polycrystalline state were recorded in the 4000- to 30-cm−1 spectral region as part of a series of normal coordinate analyses of nucleic acid components and thei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae3e82106d4a21ae3f38f165bcf584e2
https://doi.org/10.1002/(sici)1520-6343(1997)3:1<47::aid-bspy4>3.0.co
https://doi.org/10.1002/(sici)1520-6343(1997)3:1<47::aid-bspy4>3.0.co
Publikováno v:
Nucleosides and Nucleotides. 18:1069-1071
The experimental FTIR and FT-Raman spectra of 5-chloro-2′-deoxyuridine have been assigned on the basis of normal coordinate analyses, in the light of observed and calculated wavenumbers and isotopic shifts. The results indicate that virtually all n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6d19486b7c13a272355a0864c3016c9
https://doi.org/10.1080/15257779908041648
https://doi.org/10.1080/15257779908041648
Autor:
Lorna E. Bailey, Luis M. Sesé
Publikováno v:
The Journal of chemical physics. 126(16)
The structural features of the quantum hard-sphere system in the region of the fluid-face-centered-cubic-solid transition, for reduced number densities 0.45rhoN*or=0.9 (reduced de Broglie wavelengths lambdaB*or=0.8), are presented. The parameters obt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f001329c80cc116c35ed386a89e2084
https://pubmed.ncbi.nlm.nih.gov/17477616
https://pubmed.ncbi.nlm.nih.gov/17477616
Publikováno v:
Nucleosidesnucleotides. 18(4-5)
The solution conformation of 5-ethyl-2'-deoxyuridine (EDU) has been calculated from the vicinyl proton-proton NMR coupling constants and nuclear Overhauser (NOE) distances using excitation sculpting of selective pulses (Double Pulsed Field Gradient S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f17723b2711899701979640d6a46500
https://pubmed.ncbi.nlm.nih.gov/10432740
https://pubmed.ncbi.nlm.nih.gov/10432740