http://hdl.handle.net/20.500.12164/3027 2026-03-26T23:18:31Z 2026-03-26T23:18:31Z Varner, James Eldabagh, Noor Volta, Derek Eldabagh, Reem S. Foley, Jonathan J., IV http://hdl.handle.net/20.500.12164/3012 2020-12-11T22:11:22Z 2019-03-04T00:00:00Z

Title: WPTherml: Pioneering the design of materials for harvesting heat. Authors: Varner, James; Eldabagh, Noor; Volta, Derek; Eldabagh, Reem S.; Foley, Jonathan J., IV Abstract: WPTherml is a Python package for the design of materials with tailored optical and thermal properties for the vast number of energy applications where control of absorption and emission of radiation, or conversion of heat to radiation or vice versa, is paramount. The optical properties are treated within classical electrodynamics via the Transfer Matrix Method which rigorously solve Maxwell's equations for layered isotropic media. A flexible multilayer class connects rigorous electrodynamics properties to figures of merit for a variety of thermal applications, and facilitates extensions to other applications for greater reuse potential. WPTherml can be accessed at https://github.com/FoleyLab/wptherml. Description: WPTherml stands for William Paterson University’s tool for Thermal Energy and Radiation management with Multi Layer nanostructures. The vision of this software package is to provide an easy-to-use platform for the design of materials with tailored optical and thermal properties for the vast number of energy applications where control of absorption and emission of radiation, or conversion of heat to radiation or vice versa, is paramount. The optical properties are treated within classical electrodynamics, and the current version uses the Transfer Matrix Method to rigorously solve Maxwell’s equations for layered isotropic media. WPTherml was conceived and developed by the Foley Lab at William Paterson University.

2019-03-04T00:00:00Z Zhang, Tong Wang, Nai-Xing Xing, Yalan http://hdl.handle.net/20.500.12164/145 2021-03-09T19:04:08Z 2018-01-01T00:00:00Z

Title: Advances in Decarboxylative Oxidative Coupling Reaction Authors: Zhang, Tong; Wang, Nai-Xing; Xing, Yalan Abstract: Since carboxylic acid derivatives are commercially available, nontoxic, cheap, and normally stable to air and moisture, carboxylic acid derivatives are ideal reactants for synthetic strategy. In recent years, decarboxylative oxidative coupling reactions, which normally involve direct C–H bond activation, have attracted more and more interest from the synthetic community. Compared with conventional methods, this strategy is more environmentally friendly and step-economic. This review mainly focuses on recent advances of the decarboxylative oxidative coupling reaction.

2018-01-01T00:00:00Z Xing, Yalan Hande, Sudhir M. Kishi, Yoshito http://hdl.handle.net/20.500.12164/144 2021-03-09T19:04:48Z 2012-01-01T00:00:00Z

Title: Photochemistry of Mycolactone A/B, the Causative Toxin of Buruli Ulcer Authors: Xing, Yalan; Hande, Sudhir M.; Kishi, Yoshito Abstract: Photochemistry of mycolactone A/B and related unsaturated fatty acid esters is reported. On exposure to visible light, mycolactone A/B gave a mixture of four photomycolactones. Pentaenoates and tetraenoates, representing the unsaturated fatty acid portion of mycolactone A/B, were found to show the reactivity profile parallel with that of mycolactone A/B. The structure of the four photomycolactones was elucidated via (1) structure determination of the four photoproducts in the tetraenoate series; (2) their transformation to the photoproducts in the pentaenoate and then mycolactone series. Triplet quenchers did not affect the photochemical transformation, thereby indicating an event at the singlet state. A concerted, photochemically allowed [4πs + 2πa] cycloaddition was suggested to account for the observed result. This study provided the structurally defined and homogeneous material, which allowed demonstration that photomycolactones exhibit significantly reduced cytotoxicity, compared with mycolactone A/B. Description: Crystallographic Information File (.cif) can be opened with a standard text editor application.

2012-01-01T00:00:00Z Foley, Jonathan J., IV Mazziotti, David http://hdl.handle.net/20.500.12164/125 2020-12-28T17:53:18Z 2013-01-01T00:00:00Z

Title: Cage versus Prism: Electronic Energies of the Water Hexamer Authors: Foley, Jonathan J., IV; Mazziotti, David Abstract: Recent experiments show that the cage isomer of the water hexamer is lower in energy than the prism isomer near 0 K, and yet state-of-the-art electronic structure calculations predict the prism to be lower in energy than the cage at 0 K. Here we study the relative energies of the water hexamers from the parametric 2-electron reduced-density-matrix (2-RDM) method in which the 2-RDM rather than the wavefunction is the basic variable of the calculations. In agreement with experiment and in contrast with traditional wavefunction methods, the 2-RDM calculations predict the cage to be more stable than the prism after vibrational zero-point correction. Multiple configurations from the hydrogen bonding are captured by the method. More generally, the results are consistent with our previous 2-RDM applications in that they reveal how multireference correlation in molecular systems is important for resolving small energy differences from hydrogen bonding as well as other types of intermolecular forces, even in systems that are not conventionally considered strongly correlated. Description: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © 2013 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/jp405739d.

2013-01-01T00:00:00Z