The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

S Gozem, AI Krylov - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …

OH roaming and beyond in the unimolecular decay of the methyl-ethyl-substituted Criegee intermediate: observations and predictions

T Liu, SN Elliott, M Zou, MF Vansco… - Journal of the …, 2023 - ACS Publications
Alkene ozonolysis generates short-lived Criegee intermediates that are a significant source
of hydroxyl (OH) radicals. This study demonstrates that roaming of the separating OH …

Photodissociation and photoionization of molecules of astronomical interest-Updates to the Leiden photodissociation and photoionization cross section database

HR Hrodmarsson, EF Van Dishoeck - Astronomy & Astrophysics, 2023 - aanda.org
Context. Vacuum-ultraviolet (VUV) photons are important drivers of chemical processes in
space. Thus, it is important to accurately characterize and constrain photorates in different …

Combined UV-C Technologies to Improve Safety and Quality of Fish and Meat Products: A Systematic Review

MLG Monteiro, YS Mutz, KA Francisco, DKA Rosário… - Foods, 2023 - mdpi.com
This study aimed to identify the best UV-C combined treatments for ensuring the safety and
quality of fish and meat products. A total of 4592 articles were screened in the relevant …

Photoionization studies of reactive intermediates using synchrotron radiation

JM Dyke - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Photoionization of reactive intermediates with synchrotron radiation has reached a
sufficiently advanced stage of development that it can now contribute to a number of areas in …

Extreme low-temperature combustion chemistry: ozone-initiated oxidation of methyl hexanoate

AC Rousso, AW Jasper, Y Ju… - The Journal of Physical …, 2020 - ACS Publications
The accelerating chemical effect of ozone addition on the oxidation chemistry of methyl
hexanoate [CH3 (CH2) 4C (═ O) OCH3] was investigated over a temperature range from …

Simulated production of OH, HO2, CH2O, and CO2 during dilute fuel oxidation can predict 1st-stage ignition delays

ZJ Buras, C Safta, J Zádor, L Sheps - Combustion and Flame, 2020 - Elsevier
Chemical kinetics simulations are used to explore whether detailed measurements of
relevant chemical species during the oxidation of very dilute fuels (less than 1 Torr partial …

Modeling the photoelectron angular distributions of molecular anions: roles of the basis set, orbital choice, and geometry

CS Anstoter, JRR Verlet - The Journal of Physical Chemistry A, 2021 - ACS Publications
A study investigating the effect of the basis set, orbital choice, and geometry on the modeling
of photoelectron angular distributions (PADs) of molecular anions is presented …

Direct Observation of Gas-Phase Hydroxymethylene: Photoionization and Kinetics Resulting from Methanol Photodissociation

EK Hockey, N McLane, C Martí… - Journal of the …, 2024 - ACS Publications
Carbene species play an integral role in high-energy chemistry, transition-metal-carbene
chemistry, catalysis, photolytic formation of carbohydrates, and possibly even the formation …

Optimization of UV-C light and lactic acid combined treatment in decontamination of sliced Brazilian dry-cured loin: Salmonella Typhimurium inactivation and …

DKA Rosario, YS Mutz, VS Castro, PC Bernardes… - Meat Science, 2021 - Elsevier
This study aimed to test the effect of UV-C light (0.01–0.64 J/cm 2)(UV) and lactic acid (0.1–
12.9%)(LA) combined treatment on sliced Brazilian dry-cured loin (Socol, BDL) for (i) …