Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Peter L. Warburton"'
Publikováno v:
Structural Chemistry. 28:1467-1477
Mechanisms for the deamination of ammeline (AMN), guanine (Gua), and their analogues with nH2O (n = 1–3) have been investigated using B3LYP and G3MP2B3. The deamination reactions of AMN and Gua with 3H2O/OH−, and protonated AMN and Gua with 3H2O,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60f367e9eaa25c2573fd942a213fb356
https://doi.org/10.1007/s11224-017-0941-z
https://doi.org/10.1007/s11224-017-0941-z
Publikováno v:
International Journal of Quantum Chemistry. 120
Amidines share the same N=C─N building framework with many essential biochemical substances. In this work, we present a comparative mechanistic study on the deamination reactions of 19 amidine and nucleobase derivatives by the use of density functi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::164931a67fe8a7b8c947082790eee7bb
https://doi.org/10.1002/qua.26059
https://doi.org/10.1002/qua.26059
Autor:
Raymond A. Poirier, Abd Al-Aziz A. Abu-Saleh, Kabir M. Uddin, Mansour H. Almatarneh, Peter L. Warburton
Publikováno v:
International Journal of Quantum Chemistry. 117:180-189
A detailed computational study of the deamination reaction of melamine by OH–, nH2O/OH–, nH2O (where n = 1, 2, 3), and protonated melamine with H2O, has been carried out using density functional theory and ab initio calculations. All structures w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44d20c6223dd24538038514d5ed626ac
https://doi.org/10.1002/qua.25308
https://doi.org/10.1002/qua.25308
Publikováno v:
Electrochimica Acta. 162:230-236
The effects of polyaniline, polypyrrole, polyindole and polycarbazole on formic acid oxidation at Pt nanoparticles are compared. The observed trend in activity (polypyrrole aniline > indole > carbazole), supporting previous evidence of electron donat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f03977aedf649c468e6abd313d6a3dc4
https://doi.org/10.1016/j.electacta.2014.08.029
https://doi.org/10.1016/j.electacta.2014.08.029
Publikováno v:
Computational and Theoretical Chemistry. 1027:91-102
A detailed computational investigation of the mechanism for the hydrolytic deamination of cytosine, its cyclobutane cytosine dimer C C, and other 5,6-saturated cytosine analogues was undertaken. The rationale behind this work was twofold: to clearly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::750258ae0c0ce6117fba88a034af8a52
https://doi.org/10.1016/j.comptc.2013.10.027
https://doi.org/10.1016/j.comptc.2013.10.027
Publikováno v:
Theoretical Chemistry Accounts. 135
Bond dissociation energies (BDEs), radical stabilization energies (RSEs) and the enthalpies of formation (Δf H°( $${\text{AA}}^{\bullet}$$ )) for the Cα-centered radical of 20 common α-amino acids were calculated at the G3MP2 level of theory. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5689e4eb5e5fbaa799ef0061e58abbf
https://doi.org/10.1007/s00214-016-1975-9
https://doi.org/10.1007/s00214-016-1975-9
Publikováno v:
The Journal of Physical Chemistry B. 116:3220-3234
This study provides comprehensive benchmark calculations for the thermochemical properties of the common α-amino acids. Calculated properties include the proton affinity, gas-phase basicity, protonation entropy, ΔH°(acid), ΔG°(acid), and enthalp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::771abe9afeae393a4af738854d41bd9b
https://doi.org/10.1021/jp210948m
https://doi.org/10.1021/jp210948m
Publikováno v:
Theoretical Chemistry Accounts. 134
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6cf8251e90d8484863104ce03d17e168
https://doi.org/10.1007/s00214-015-1717-4
https://doi.org/10.1007/s00214-015-1717-4
Publikováno v:
Péter R. Surján ISBN: 9783662498248
The atoms and bonds in molecules (ABIM) theory Warburton et al. (J Phys Chem A 115:852, 2011 ) partitions the molecular electron density into atomic and bonding regions using radial density. The concept is motivated by the radial distribution functio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::987ac3d1bd666f556e9ed84867492328
https://doi.org/10.1007/978-3-662-49825-5_9
https://doi.org/10.1007/978-3-662-49825-5_9
Publikováno v:
Journal of Chemical Information and Modeling. 45:850-855
The geometrical structures and properties of conjugated polyhelicenes and annelated fused-ring carbon helices with analogous frameworks were theoretically studied at the HF/6-31G and B3LYP/6-31G levels. These studies focused on the stability of the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e6d07f6b470e1aea52716c3f5f9480d
https://doi.org/10.1021/ci050097e
https://doi.org/10.1021/ci050097e