Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Z. Atieh"'
Autor:
A. Lazariev, Z. Atieh, D. van Ormondt, Danielle Graveron-Demilly, Monique Aubert-Frécon, Abdul-Rahman Allouche
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2010, 492 (4-6), pp.297-301. ⟨10.1016/j.cplett.2010.04.054⟩
Chemical Physics Letters, Elsevier, 2010, 492 (4-6), pp.297-301. ⟨10.1016/j.cplett.2010.04.054⟩
Chemical shifts δ have been calculated for the 1 H attached to carbon atoms of sarcosine. Eight levels of theory within the DFT approach were used, mixing the four functionals B3LYP, PBE, OPBE, PBE0 and the two basis sets 6-311++G∗∗ and pcJ2. Bo
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 945:104-109
1 H Nuclear Magnetic Resonance (NMR) spin-Hamiltonian parameters: chemical shifts δ and spin–spin coupling constants J have been calculated using density functional theory, for the three polyamines: putrescine, spermidine and spermine present in p
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2010, 114 (49), pp.16388-16392. ⟨10.1021/jp1086009⟩
Journal of Physical Chemistry B, American Chemical Society, 2010, 114 (49), pp.16388-16392. ⟨10.1021/jp1086009⟩
We present a new model to predict chemical shifts for biological molecules. It is simple, fast, and involves a limited number of parameters. It is particularly adapted to be used in molecular dynamics studies with a molecular mechanic potential. We t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f65713af77cfb045af37ff6fe5333bfc
https://hal.inria.fr/hal-01674013
https://hal.inria.fr/hal-01674013
Publikováno v:
2010 IEEE International Conference on Imaging Systems and Techniques.
DFT calculations of the 1H chemical shifts and spin-spin coupling constant have been performed for the brain metabolite alanine. Contributions from solvent, isomers and zero-point vibrational corrections have been evaluated. Comparison with experimen
Autor:
Monique Aubert-Frécon, Abdul-Rahman Allouche, Florence Fauvelle, Danielle Graveron-Demilly, Z. Atieh
Publikováno v:
Measurement Science and Technology
Measurement Science and Technology, IOP Publishing, 2009, 20 (10), ⟨10.1088/0957-0233/20/10/104024⟩
Measurement Science and Technology, IOP Publishing, 2009, 20 (10), ⟨10.1088/0957-0233/20/10/104024⟩
1H nuclear magnetic resonance (NMR) spin-Hamiltonian parameters: chemical shifts δ and spin–spin coupling constants J have been calculated for the two polyamines: spermidine and spermine present in prostate tissue. Molecules in the gas phase as we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ae9aaca6b1f064def3cc7ef5077e446
https://hal.inria.fr/hal-01674018
https://hal.inria.fr/hal-01674018
Publikováno v:
2008 IEEE International Workshop on Imaging Systems and Techniques.
1H nuclear magnetic resonance NMR spin-Hamiltonian parameters: chemical shifts delta and spin-spin coupling constants J have been calculated for the three polyamines: putrescine, spermidine and spermine present in prostate tissue using density functi
Publikováno v:
Measurement Science and Technology
Measurement Science and Technology, IOP Publishing, 2011, 22 (11), ⟨10.1088/0957-0233/22/11/114015⟩
Measurement Science and Technology, IOP Publishing, 2011, 22 (11), ⟨10.1088/0957-0233/22/11/114015⟩
1H nuclear magnetic resonance spin-Hamiltonian parameters: chemical shifts δ and indirect spin–spin coupling constants J, have been calculated for serine, a brain metabolite. Serine molecules in the gas-phase as well as in solution in water have b
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