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Multistationarity in structured reaction networks
(Springer, 2019-02-20)
Many dynamical systems arising in biology and other areas exhibit multistationarity (two or more positive steady states with the same conserved quantities). Although deciding multistationarity for a polynomial dynamical ...
Self-interacting dark matter in cosmology: Accurate numerical implementation and observational constraints
(IOP Publishing, 2021-10)
This paper presents a systematic and accurate treatment of the evolution of cosmological perturbations in self-interacting dark matter models, for particles which decoupled from the primordial plasma while relativistic. ...
Mono- and Bis-alkylated lumazine sensitizers: Synthetic, molecular orbital theory, nucleophilic index and photochemical studies
(Wiley Blackwell Publishing, Inc, 2021-01)
Mono- and bis-decylated lumazines have been synthesized and characterized. Namely, mono-decyl chain [1-decylpteridine-2,4(1,3H)-dione] 6a and bis-decyl chain [1,3-didecylpteridine-2,4(1,3H)-dione] 7a conjugates were ...
Frictional forces between strongly compressed, nonentangled polymer brushes: Molecular dynamics simulations and scaling theory
(American Chemical Society, 2010-05)
By means of molecular dynamics simulations and scaling theory we study the response of opposing polymer brushes to constant shear motion under good solvent conditions. Model systems that contain explicit solvent molecules ...
Causal relativistic hydrodynamics of conformal Fermi-Dirac gases
(American Physical Society, 2017-04)
In this paper we address the derivation of causal relativistic hydrodynamics, formulated within the framework of divergence type theories (DTTs), from kinetic theory for spinless particles obeying Fermi-Dirac statistics. ...
Numerical integration of KPZ equation with restrictions
(IOP Publishing, 2018-03)
In this paper, we introduce a novel integration method of Kardar-Parisi-Zhang (KPZ) equation. It is known that if during the discrete integration of the KPZ equation the nearest-neighbor height-difference exceeds a critical ...
Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical
(Springer/Plenum Publishers, 2019-02)
An in silico analysis of the oxidation mechanism of allyl methyl disulfide (AMDS) by hydroxyl radical was achieved at DFT level using B3LYP, CAM-B3LYP, M06-2X, and BMK functionals and 6-311++G(3df,2p) triple-zeta basis ...
Ans with metal(II)-bifunctional amine complexes in toluene: Kinetic determinations and quantum chemical calculationsSustitución nucleofílica aromática con complejos metal(II)-aminas bifuncionales en tolueno: Determinaciones cinéticas y cálculos químico cuánticos
(Asociación Química Argentina, 2020-01)
Se realizaron estudios cinéticos de Sustitución Nucleofílica Aromática (SNAr) empleando complejos Metal(II)-amina entolueno y cálculos químicos cuánticos para determinar la geometría y energía deformación de los complejos. ...
Influence of the CH/B replacement on the reactivity of boranthrene and related compounds
(American Chemical Society, 2021-10)
The influence of the replacement of CH groups by boron atoms on the reactivity of planar polycyclic aromatic hydrocarbons has been explored by means of computational tools. To this end, [4 + 2]-cycloaddition reactions ...
Voltammetric and Scanning Electrochemical Microscopy Investigations of the Hydrogen Evolution Reaction in Acid at Nanostructured Ensembles of Ultramicroelectrode Dimensions: Theory and Experiment
(American Chemical Society, 2018-01)
Mechanistic studies of the hydrogen evolution reaction (HER) on nanoelectrode ensembles of ultramicroelectrode dimensions (UME-NEEs) are demonstrated using addressable nanoelectrode membrane arrays (ANEMAs). A kinetic model ...