Roaming dynamics in highly excited-state unimolecular and complex bimolecular reactions [0.03%]
高度激发单分子和复合双分子反应中的漫游动力学
Yan-Lin Fu,Yong-Chang Han,Dong H Zhang et al.
Yan-Lin Fu et al.
Roaming has been established as an unconventional reaction pathway that produces unexpected molecular products by circumventing the minimum-energy path associated with traditional transition states. Since its initial identification in 2004,...
Y@Cu15: a novel spherical aromatic 18-ce bare superatomic molecular cluster [0.03%]
Y@Cu15：一种新的球状芳香18电子裸超原子分子簇
Peter L Rodríguez-Kessler,Alvaro Muñoz-Castro
Peter L Rodríguez-Kessler
Finding prototypical species that expand the structural and electronic features of molecular clusters is of interest for expanding the understanding of well-defined structures with particular stability. Here, we investigate the Y@Cu15 binar...
Influence of blend composition on morphology and exciton-charge dynamics in MEH-PPV: PMMA thin films [0.03%]
共混组成对MEH-PPV:PMMA薄膜的形貌和激子-电荷动力学的影响
Jung Won Yoon,Habtom B Gobeze,Kirk S Schanze
Jung Won Yoon
The interplay between morphology and exciton and polaron dynamics defines the photophysics of conjugated polymer blends. A systematic series of MEH-PPV:PMMA blend films, spanning from dilute dispersions to pristine MEH-PPV and ternary blend...
Photoinduced electron transfer in a bilirubin-oxygen complex: the triplet-reactant computational challenge [0.03%]
双氧复合物中的光诱导电子转移：三重态反应物的计算挑战
Lukáš Peterka,Jiří Janoš,Petr Slavíček
Lukáš Peterka
Although bilirubin photochemistry is central to neonatal jaundice phototherapy, the mechanism of bilirubin photooxidation remains unclear. Here, we use a comprehensive computational approach to investigate whether this mechanism might be in...
Gabriel Teixeira,Dinis O Abranches,Gangqiang Yu et al.
Gabriel Teixeira et al.
This work investigates the potential of betaine as a substitute for choline chloride in the formation of polyol-based DES. The solid-liquid equilibrium (SLE) phase diagrams of binary mixtures of betaine with one polyol (ethylene glycol, 1,3...
Computer-aided kinetic network modeling of orthoester metathesis [0.03%]
计算机辅助的动力学网络模型在ortho酯互变异构中的应用
Claire Muzyka,Diana V Silva-Brenes,Jean-Christophe M Monbaliu
Claire Muzyka
Dynamic covalent exchange (DCE) reactions often generate complex mixtures that make quantitative analysis challenging despite involving mechanistically simple individual processes. Here we introduce an integrated workflow combining automate...
Electrochemical reduction of N-(arylthio)succinimides: the effect of aryl substituents [0.03%]
含硫氮杂环的电化学还原：芳基取代基的影响
Michael A Saley,Abdelaziz Houmam
Michael A Saley
The electrochemical reduction of a series of N-(arylthio)succinimides (1a-e) was investigated using cyclic voltammetry and constant-potential electrolysis. These results in conjunction with a computational investigation and application of e...
Molecular interactions in concentrated lithium sulfate solutions and their effect on electrochemical dissolution of iron [0.03%]
硫酸锂浓溶液中的分子相互作用及其对铁电化学溶解的影响
Hind A Al-Malki,Katherine B Holt
Hind A Al-Malki
The electrochemical oxidation of an iron electrode to form dissolved Fe2+ was studied in a range of aqueous concentrated Li2SO4 solutions from 0.1 m to 2.5 m. The aim was to provide experimental understanding of molecular interactions in co...
Unifying path-dependent and thermodynamic descriptors of asynchronicity in double proton transfer reactions [0.03%]
双质子转移反应中路径依赖和热力学描述符的统一ásaynchronicity)
Sebastián Richter,Máximo Venegas,Pablo Jaque
Sebastián Richter
In this work, we develop a unified thermodynamic-kinetic framework to quantify and interpret asynchronicity in concerted multibond reactions. As a model system, we analyze approximately 80 double proton transfer (DPT) reactions in 105 compl...
On the effects of hyperpolarized water-based dissolution on the solute and solvent 1H NMR spectra of small molecules [0.03%]
关于高极化水基溶液对小分子溶质和溶剂1H NMR谱的影响
Dmitrii Aleshin,Korin Butbul,Itai Hahamy et al.
Dmitrii Aleshin et al.
The exceptionally high spin polarizations that result from dissolution dynamic nuclear polarization (d-DNP), can lead to unusual liquid-state nuclear magnetic resonance (NMR) spectral features. This study analyzes such features, when perfor...