Research
Research
Research
Research
66+ open-access research outputs.
The thermal cis-trans isomerization around the C$_{13}$=C$_{14}$ double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bending motions. We apply …
Low-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that of the transient spe…
Tetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a useful pair for comparin…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of p…
Glyphosate, the most widely used herbicide worldwide, crystallizes through complex intermolecular interactions that are strongly influenced by synthesis-derived impurities. Understanding this process …
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 as…
Substituting load-bearing tissues requires hydrogels with rapid processability, excellent mechanical strength and fatigue resistance. Conventional homogeneously polymerized hydrogels with short-chains…
Geopolymers are aluminosilicate materials that exhibit effective immobilization properties for low-level radioactive nuclear waste, and more specifically for the immobilization of radioactive cesium. …
Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control their geochemical tr…
The need to immobilize low-level nuclear waste, in particular 137Cs-bearing waste, has led to a growing interest in geopolymer-based waste matrices, in addition to optimization attempts of cement matr…
Recently, an article by the Barnes group reported on the experimental study of a photoisomerization reaction inside an optical cavity, claiming to reproduce previous results by Hutchison et al. and ma…
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The …
Recently developed electronic pre-resonance stimulated Raman scattering (epr-SRS) microscopy, in which the Raman signal of a dye is significantly boosted by setting the incident laser frequency near t…
Here, we proposed to test the limits of the bounded diffusion impedance model by using electrochemical impedance spectroscopy (EIS) measurements in a microfluidic device architecture bearing a set of …
Laboratory experiments have confirmed that the radiolytic decay rate of astrochemical ice analogues is dependent upon the solid phase of the target ice, with some crystalline molecular ices being more…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both th…
Nuclear Magnetic Resonance (NMR) is a tool of choice to characterize molecular motions. In biological macromolecules, pico- to nano-second motions, in particular, can be probed by nuclear spin relaxat…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-e…
Electronically excited nitrogen atoms N(2D) are important species in the photochemistry of N2 based planetary atmospheres such as Titan. Despite this, few N(2D) reactions have been studied over the ap…
Gaseous mixtures of water vapor and neutral molecules of salt (e.g., NaCl, CuCl etc.) can be highly non-ideal due to the strong attractive interaction between salt and water molecules. In particular, …
Free open-access publishing with Google Scholar indexing.
Submission Guide →