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Showing results for grupo atom
Search for Grupo ATDOM instead (1 results)
A review on machine learning approaches and trends in drug discovery.
Carracedo-Reboredo P, Liñares-Blanco J, Rodríguez-Fernández N, Cedrón F, Novoa FJ, Carballal A, Maojo V, Pazos A, Fernandez-Lozano C. Carracedo-Reboredo P, et al. Comput Struct Biotechnol J. 2021 Aug 12;19:4538-4558. doi: 10.1016/j.csbj.2021.08.011. eCollection 2021. Comput Struct Biotechnol J. 2021. PMID: 34471498 Free PMC article. Review.
5,5-Dimethyl-3-(5-methyl-1H-pyrazol-3-ylamino)cyclohex-3-en-1-one.
Quiroga J, Insuasty B, Abonia R, Mejia D, Cobo J, Nogueras M, Sanchez A, Low JN. Quiroga J, et al. Acta Crystallogr C. 2000 Dec;56 (Pt 12):1457-9. doi: 10.1107/s0108270100012300. Acta Crystallogr C. 2000. PMID: 11118988
O distances are 2.804 (3) and 2.766 (3) A, both involving a common acceptor O atom....
O distances are 2.804 (3) and 2.766 (3) A, both involving a common acceptor O atom....
Sustainable chemistry metrics.
Calvo-Flores FG. Calvo-Flores FG. ChemSusChem. 2009;2(10):905-19. doi: 10.1002/cssc.200900128. ChemSusChem. 2009. PMID: 19780101
These parameters are related to mass and energy magnitudes, and enable analyses and numerical diagnoses of chemical reactions. The environmental impact factor (E factor), atom economy, and reaction mass efficiency have been the most influential metrics, and they are interc …
These parameters are related to mass and energy magnitudes, and enable analyses and numerical diagnoses of chemical reactions. The environme …
Polymerization within Nanoporous Anodized Alumina Oxide Templates (AAO): A Critical Survey.
Mijangos C, Martin J. Mijangos C, et al. Polymers (Basel). 2023 Jan 19;15(3):525. doi: 10.3390/polym15030525. Polymers (Basel). 2023. PMID: 36771824 Free PMC article. Review.
Amongst others, this includes electrochemical polymerization, free radical polymerization, step polymerization and atom transfer radical polymerization (ATRP). For each polymerization mechanism, a further subdivision is made based on the nature of the monomer used. ...
Amongst others, this includes electrochemical polymerization, free radical polymerization, step polymerization and atom transfer radi …
A Differentiable Neural-Network Force Field for Ionic Liquids.
Montes-Campos H, Carrete J, Bichelmaier S, Varela LM, Madsen GKH. Montes-Campos H, et al. J Chem Inf Model. 2022 Jan 10;62(1):88-101. doi: 10.1021/acs.jcim.1c01380. Epub 2021 Dec 23. J Chem Inf Model. 2022. PMID: 34941253 Free PMC article.
Using ethylammonium nitrate as the test system, we obtain out-of-sample accuracies better than 2 meV atom(-1) (<0.05 kcal mol(-1)) in the energies and 70 meV A(-1) in the forces. ...Harnessing the information provided by the forces drastically reduces the amount of atom …
Using ethylammonium nitrate as the test system, we obtain out-of-sample accuracies better than 2 meV atom(-1) (<0.05 kcal mol(-1)) …
Finite confinement potentials, core and shell size effects on excitonic and electron-atom properties in cylindrical core/shell/shell quantum dots.
Hbibi M, Mommadi O, Chouef S, Boussetta R, Belamkadem L, Moussaouy AE, Falyouni F, Duque CM, Vinasco JA, Duque CA. Hbibi M, et al. Sci Rep. 2022 Sep 1;12(1):14854. doi: 10.1038/s41598-022-19118-3. Sci Rep. 2022. PMID: 36050513 Free PMC article.
The effects of confinement potentials of the first and second materials, core size and first shell thickness on the confinement of electron, electron-donor atom, and exciton in cylindrical core/shell/shell quantum dot (CSSQD) are studied taking into account the finite conf …
The effects of confinement potentials of the first and second materials, core size and first shell thickness on the confinement of electron, …
Removal of mercury(II) from aqueous solution by partially reduced graphene oxide.
Tene T, Arias Arias F, Guevara M, Nuñez A, Villamagua L, Tapia C, Pisarra M, Torres FJ, Caputi LS, Vacacela Gomez C. Tene T, et al. Sci Rep. 2022 Apr 19;12(1):6326. doi: 10.1038/s41598-022-10259-z. Sci Rep. 2022. PMID: 35440687 Free PMC article.
The adsorption of Hg(II) on reduced graphene oxide shows a mixed physisorption-chemisorption process. Density functional theory calculations confirm that Hg atom adsorbs preferentially on clean zones rather than locations containing oxygen functional groups. ...
The adsorption of Hg(II) on reduced graphene oxide shows a mixed physisorption-chemisorption process. Density functional theory calculations …
Surface nanopatterning by ion beam irradiation: compositional effects.
Vázquez L, Redondo-Cubero A, Lorenz K, Palomares FJ, Cuerno R. Vázquez L, et al. J Phys Condens Matter. 2022 Jun 20;34(33). doi: 10.1088/1361-648X/ac75a1. J Phys Condens Matter. 2022. PMID: 35654034 Review.
We describe the main patterns obtained with this technique as a function of the foreign atom deposition pathway, also focusing in those systematic studies that have contributed to identify the main mechanisms leading to the surface pattern formation and development. ...
We describe the main patterns obtained with this technique as a function of the foreign atom deposition pathway, also focusing in tho …
Quaternionic representation of the genetic code.
Carlevaro CM, Irastorza RM, Vericat F. Carlevaro CM, et al. Biosystems. 2016 Mar;141:10-9. doi: 10.1016/j.biosystems.2015.12.009. Epub 2016 Jan 2. Biosystems. 2016. PMID: 26751396
It incorporates, in a way that resembles the energy levels of an atom, the physical notion of broken symmetry and it is consistent with original ideas by Crick on the origin and evolution of the code as well as with the chronological order of appearance of the amino acids …
It incorporates, in a way that resembles the energy levels of an atom, the physical notion of broken symmetry and it is consistent wi …
140 results