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Aminoacetonitrile (AAN), also known as glycinenitrile, has been suggested as a possible precursor of glycine and adenine in the interstellar medium. Here we present the chemical modeling of AAN and its isomers in hot cores using the…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
Machine learning has long been considered as a black box for predicting combustion chemical kinetics due to the extremely large number of parameters and the lack of evaluation standards and reproducibility. The current work aims to…
Materials synthesis in a microfluidic environment enables the flexible and controllable production of various types of nanostructures which are of great potential in the fields of chemistry, environmental science, bioengineering, and…
Recent reports of possible correlations between high energy neutrinos observed by IceCube and Active Galactic Nuclei (AGN) activity sparked a burst of publications that attempt to predict the neutrino flux of these sources. However, often…
The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules. The strong…
I overview our recent activity with the Argonne-Osaka dynamical coupled-channels (DCC) approach that provides a unified description of various electroweak meson productions on single nucleon and nucleus. First I discuss the DCC model of a…
We develop a mathematical model for dynamic simulation of an alkaline electrolyzer plant. The plant includes the stack, a water recirculation system and hydrogen storage with compressor. We model each component of the system with mass and…
Organic diradicals are envisioned as elementary building blocks for designing a new generation of spintronic devices and have been used in constructing prototypical field effect transistors and non-linear optical devices. Open-shell…
To date, epsilon near zero (ENZ) responses, characterized by an infinite phase velocity, are primarily achieved by applying a monochromatic light source to a tailored metamaterial. Here, we derive the equations for inducing a dynamically…
The reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular Electron Density Theory to theoretically…
A diene-transmissive hetero-Diels-Alder strategy, grounded in previous experimental works and employing boronated dienophiles, is proposed for the synthesis of boron-bearing octahydroquinolines. To assess its feasibility, three…
This paper reports on the one-pot synthesis of main-chain imidazolium-containing polymers, some of which show unusually high thermal stability. The imidazolium polymers were obtained by modified Debus-Radziszewski reactions for the chain…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
To investigate the existence of sterile neutrino, we propose a new neutrino production method using $^{13}$C beams and a $^{9}$Be target for short-baseline electron antineutrino (${\bar{\nu}}_{e}$) disappearance study. The production of…
Nanotechnology has already made indelible dents in the fields of communication, computation, electronics, photonics, gas sensors, diagnostic technologies, catalysis, drug delivery systems and imaging. In particular, ZnO nanostructures have…
We investigate the physical origin and location of high-energy neutrino emission in active galactic nuclei (AGN) using the blazar GB6 J1542+6129 as a case study, testing whether neutrinos are produced in compact regions near the black hole…