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Understanding the liquid structure of [N1888][TFSI] via polarizable molecular dynamics

Shehan Parmar, Jesse McDaniel

Methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N1888][TFSI], is an ionic liquid (IL) with potential use in electrochemical and gas separation applications. The local structure of quaternary ammonium-based ILs ultimately gives r.... Read More


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Rapid characterization of lignin to predict aromatic monomer yields

Clare Martin, Rui Katahira, Xiaowen Chen, Matthew Fowler, Daniel Wilcox, Reagan Dreiling, Arik Ringsby, Philip Laible, Jacob Kruger

Lignin valorization via catalytic depolymerization and biological conversion could substantially improve the economics of lignocellulosic biorefineries through the production of value-added products from lignin’s phenolic monomers. To value incoming .... Read More


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Bioproduction of triacetic acid lactone by a highly active Burkholderia polyketoacyl-CoA thiolase

Yifan Guo, Jay Keasling, Zilong Wang, Seokjung Cheong, Jose Pereira, Jinho Kim, Andy DeGiovanni, Guangxu Lan, Carolina Barcelos, Robert Haushalter, Taek Soon Lee, Paul Adams

Triacetic acid lactone (TAL) is a platform chemical widely used in the synthesis of food additives, fragrances, polymers, and other industrial chemicals. It is naturally produced by 2-pyrone synthase (2-PS), a type III polyketide synthase (PKS) from .... Read More


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Lanthanide coordination compounds of the chelating verdazyl 1,3-dipyridyl-5-isopropyl-6-oxoverdazyl

David Brook, Guillaume Perrin-Toinin, Ghenadie Novitchi, Cyrille Train

Lanthanide ions have unique magnetic properties resulting from both unpaired electrons and significant unquenched orbital angular momentum. The resulting anisotropy can give rise to slow relaxation of magnetization and single molecule magnet (SMM) be.... Read More


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Food safety applications of reversible guanylhydrazone antimicrobial agents

William Hart-Cooper, Jong Kim, Jennifer Wilson-Welder, Kaydren Orcutt, William Orts

Guanylhydrazones, an emerging class of broad-spectrum antimicrobial agents, are promising alternatives to traditional preservatives, disinfectants, food processing aids and antibiotics. When diluted in water, hydrazones dissociate to relatively inact.... Read More


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Designing for degradability: Waste-derived bioproducts with reduced hazards and environmental persistence

William Hart-Cooper, Kaydren Orcutt, Lennard Torres, Zachariah McCaffrey, James McManus, William Orts, Gabriel Patterson

Bioproducts derived from agricultural coproducts are increasingly sought as sustainable alternatives to petroleum-derived plastics and active ingredients. How a bioproduct is prepared can influence its hazard properties, particularly its environmenta.... Read More


New polymer composites based on chitosan and bile acids in the presence and absence of laponite

Aida Liliana Barbosa Lopez, Guillaume Beaudoin, Alexy Sanseigne, Luz Mesino

Synthesis of chitosan derivatives with deoxycholic acid were prepared by ionic and ionotropic gelation, adding DCA to the aqueous phase of chitosan during the synthesis process. The hydrogels obtained showed self-aggregation with formation of vesicle.... Read More


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Computational studies of the role of geometry in radical-radical interactions mediated by copper(I) ions

Zhengzheng Li, David Brook

Though copper(I) ions are themselves not magnetic, they can mediate magnetic interactions between coordinated radicals. Since the radical-radical interaction is strongly geometry dependent, and the geometry of copper(I) is very flexible, the opportun.... Read More


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Why is this ligand weird? Understanding the coordination chemistry of verdazyl free radicals

Nhu Lai, Nadia Palomeres, Taylor Jackson, Shouq Almutairi, Jonathan Lu, David Brook

The basic ideas of ligand field theory have been developed for almost 100 years and provide a solid foundation for understanding the chemistry and spectroscopy of transition metal compounds. The effect of ligands on the metal ion can be conveniently .... Read More


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High energy spectroscopy of the coordination compounds of verdazyl ligands. Tools to probe unusual electronic structures

David Brook, Jeffrey daRos, Stefano Agrestini, Eric Pellegrin

Coordination compounds of the radical ligand 1,3-dipyridyl-5-isopropyl-6-oxoverdazyl (dipyvd) show a variety of unusual electronic structures. In particular the iron compound [Fe(dipyvd)2]2+ undergoes spin crossover upon .... Read More


Metal–organic framework derived copper catalysts for efficient hydrogenolysis of lignin into monomeric phenols

Qiang Wang, Ling-Ping Xiao, Runcang Sun

Reductive catalytic fractionation (RCF) of lignocellulosic biomass has emerged as a leading lignin valorization strategy. Herein, we present a copper-based catalyst (CuO/C) derived from a metal organic backbone (HKUST-1) with excellent catalytic perf.... Read More


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Development of light-responsive polymer materials embedded with photochromic units

VIVEK ARJUNAN VASANTHA

Dynamic photochromic dyes are highly sought-after for their tunable optical properties across various applications. However, the commonly used approach of adding photochromic dyes to bulk materials often results in issues like aggregation, dye leachi.... Read More


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New insights into coacervation: self-assembly of zwitterionic polysulfobetaine for multifunctional applications

VIVEK ARJUNAN VASANTHA

Self-assembling through coacervation is a simple process where oppositely charged polymers are brought together in an aqueous solution. This process involves a liquid-liquid phase separation that can be controlled by external factors such as pH, temp.... Read More


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Selective capture and membrane filtration of per- and polyfluoroalkyl substances (PFAS) through graphene oxide synthesis for water purification applications

Eli Lew, Brittnee Veldman

PFAS or poly-fluoroalkyl substances are highly persistent once released into the environment and do not easily break down due to their complex fluorinated chemical structure. These small molecules can quickly diffuse into plants or animals’ bloodstre.... Read More


Blended learning in physical chemistry laboratory module to facilitate students’ self-directed learning

Mayuko Iwasawa, Masashi Morita, Ken Goto

The COVID-19 pandemic has enormously impacted on our perspectives on educational approaches in laboratory chemistry modules. As gradually having been recovered from the pandemic, curriculum designs on laboratory chemistry have become more diverse and.... Read More


Synthesizing quadruply bonded metal halide complexes for interrogation of electron bond energetics

Jack Boettcher, Christie Hung, Sajeev Kohli, Daniel Engebretson, Daniel Morphet, Brandon Campbell, Dilek Dogutan, Daniel Nocera

Two electrons in two orbitals give rise to four states. When the orbitals are weakly coupled as in the case for the dxy orbitals of quadruple bond species, two of the states are diradical in character with electrons residing in separate or.... Read More


Homogenously dispersed co-doping of cobalt and iron into nanostructured manganese dioxide: Promoting oxygen activation for toluene elimination

Qianlin Huang, Lu Lv

Oxygen activation is a crucial step in the catalytic degradation of volatile organic compounds (VOCs). Herein, a series of nanostructured Co-Fe-doped-δ-MnO2 catalysts (Co-Fe-δ-MnO2) with homogenously dispersed was in-situ.... Read More


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Influence of feature dimensions on the resolution of single-entity sensing of emerging pollutants

Hongshuang Li, Kaipei Qiu

Emerging pollutants (EPs) are substances that possess potentially high environmental risk but are yet to be regulated. The identification of EPs, as well as to determine their priority, remains a huge challenge due to the existence of large amount of.... Read More


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Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders

Thomas Scott, Christian Alan Paul Smethurst, Yvonne Westermaier, Mayer Moriz, Peter Greb, Roland Kousek, Gerd Bader, Zuzana Jandova, Philipp S. Schmalhorst, Julian E. Fuchs, Aniket Magarkar, Hoenke Christoph, Thomas Gerstberger, Steven A. Combs, Richard Pape, Saksham Phul, Sandeepkumar Kothiwale, Andreas Bergner, Tobias Biberger, Alex G. Waterson, Harald Weinstabl, Darryl McConnell, Jark Böttcher, Jens Meiler, Rocco Moretti

Given the role of human intuition in current drug design efforts, crowd-sourced ‘citizen scientist’ games have the potential to greatly expand the pool of potential drug designers. Here, we introduce ‘Drugit’, the small molecule design mode of the on.... Read More


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Evaluation of lignin and cellulose-containing biomass for the remediation of heavy metals from contaminated waterways

Jafar Ali, Tanja Tane, Dihara Hossain, Jasmine Wang, Samuel Groveman, Jacopo Samson, Fatima Kabalan, Sandrine Huclier-Markai, Akira Kawamura, Spiro Alexandratos, Ali Younes

Heavy metals, some of which are radioactive, are widespread in the environment as a result of both naturally occurring and anthropogenic processes. Previous research has focused on using inorganic materials to remove such metal. However, there is als.... Read More