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Mostrando 201 - 220 Resultados de 907 Para Buscar '"Parres"', tiempo de consulta: 0.19s Limitar resultados
  1. 201
    “…Theoretical parameters such as molecular electrostatic potential (MEP), local Fukui functions and local Parr function for electrophilic attack as well as proton affinity (PA) and gas phase basicity (GB), were used to explain the preferred protonation sites. …”
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    Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives
  2. 202
    “…The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the condensed dual descriptor Δf [Formula: see text] , and the electrophilic Parr functions. The results allowed the prediction of the protonation sites of the peptides and rendered a qualitative explanation of the difference in pK [Formula: see text] of the two Lys groups.…”
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    Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors
  3. 203
    “…This local parameter was defined with the condensed Fukui function and redefined with the electrophilic (P(k)(+)) Parr function. The similar patterns of both resulting sets of values helped to demonstrate the electrophilic behavior (soft acid) of the olefinic carbons in these compounds. …”
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    Quantum Reality in the Selective Reduction of a Benzofuran System
  4. 204
    “…Density functional theory using “Becke, 3-parameter, Lee–Yang–Parr” correlational functional (DFT-B3LYP) calculations were performed to understand the molecular stability of the synthesized compounds and the tautomeric equilibrium from 3H-pyrrol-3-one type intermediates to 1H-pyrrol-3-ol type aromatized rings.…”
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    Solvent Free Three-Component Synthesis of 2,4,5-trisubstituted-1H-pyrrol-3-ol-type Compounds from L-tryptophan: DFT-B3LYP Calculations for the Reaction Mechanism and 3H-pyrrol-3-one↔1H-pyrrol-3-ol Tautomeric Equilibrium
  5. 205
    por Parr, E A
    Publicado 2013
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    Logic designer's handbook: circuits and systems
  6. 206
    por Parr, Andrew
    Publicado 1991
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    Hydraulics and pneumatics: a technician's and engineer's guide
  7. 207
    por Parr, Earl L., Oei, Jane S.
    Publicado 1973
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    IMMOBILIZATION OF MEMBRANE H-2 ANTIGENS BY PARAFORMALDEHYDE FIXATION
  8. 208
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    The pseudo-mitochondrial genome influences mistakes in heteroplasmy interpretation
  9. 209
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    Inflammation in sputum relates to progression of disease in subjects with COPD: a prospective descriptive study
  10. 210
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    Expectation or Sensorial Reality? An Empirical Investigation of the Biodynamic Calendar for Wine Drinkers
  11. 211
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    Computational Neuropsychology and Bayesian Inference
  12. 212
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    Patent Foramen Ovale Treatment Strategies Correspond to an Index Predicting Pathogenicity
  13. 213
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    Healthy lifestyles and wellbeing reduce neuroinflammation and prevent neurodegenerative and psychiatric disorders
  14. 214
    “…Total subyearling productivity (subyearlings per spawner) and parr productivity (subyearling parr per spawner) rates were best described by models that included a positive effect of habitat complexity (PC2) and negative relationships with log transformed spawner density, suggestive of density dependent limits on juvenile rearing habitat. …”
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    Large river habitat complexity and productivity of Puget Sound Chinook salmon
  15. 215
    “…Mortality tended to be higher in the smolts than in the parr, but there was no clear species effect. The majority of mortality occurred within the first 10 d of feeding. …”
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    Effect of Commercially Available Egg Cures on the Survival of Juvenile Salmonids
  16. 216
    por Frau, Juan, Glossman-Mitnik, Daniel
    Publicado 2017
    “…The reactivity sites have been determined by means of the calculation of the Fukui function indices, the condensed dual descriptor [Formula: see text] and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates. …”
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    A conceptual DFT study of the molecular properties of glycating carbonyl compounds
  17. 217
    “…The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor [Formula: see text] , respectively. …”
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    Chemical Reactivity Properties, pK(a) Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT
  18. 218
    “…The electrophilic f(−) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. …”
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    X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol
  19. 219
    “…Using the method Density Functional Theory (DFT) level of the B3LYP (Becke three-parameter Lee–Yang–Parr) exchange correlation functional with 6-31G (d, p) and time-dependent DFT (TD-DFT). …”
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    Theoretical design of D-π-A system new dyes candidate for DSSC application
  20. 220
    “…Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn(2)V(2)O(7). …”
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    Density-functional study of pressure-induced phase transitions and electronic properties of Zn(2)V(2)O(7)
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