Temple Chemistry

Temple’s new cutting-edge microscope will advance region’s medical and energy research Temple University’s new scanning electron microscope system will be one of just two in the country housed at a university.

To say we're excited about this development is an understatement! #ChemSky

Predicting Side Chain Conformations in Folded Proteins by AlphaFold: Perspective and Challenges AlphaFold has revolutionized protein structure prediction by accurately creating 3D structures from just the amino-acid sequence. However, a key question important for the molecular modeling field rem...

New article from the Levy Lab! #ChemSky

Exploring a potential nano-sized solution Temple University Professor Kallie Willets has received Phase 2 funding from the NSF to support the CSENND.

Congratulations to Prof. Kallie Willets and the entire Center for Single-Entity Nanochemistry and Nanocrystal Design who have secured Phase 2 support from the NSF! #ChemSky

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Directional Isothermal Diffusion of Acetone in UiO-66 Metal-Organic Frameworks A goal of developing novel metal-organic frameworks (MOFs) is selectively transporting hazardous chemicals, including chemical warfare agents, through a material that can contain functionalized domains that enhance filtration of the target analyte and reject undesired background gases (e.g., H2O, CO2). To achieve this goal, it is critical to understand the diffusion processes of simple analytes through well-characterized MOFs. Here, we use in situ infrared spectroscopy to investigate the transport of acetone, a simple polar molecule, from the external MOF crystallite surface into the internal pore environment of UiO-66, and vice versa, i.e., inward and outward diffusion. Previous work has shown that small, polar molecules can reversibly and nondestructively bind to the μ3–OH groups located within the tetrahedral pore environment of UiO-66 MOFs, quenching the free OH vibrational band, providing an ideal system to probe molecular diffusion pathways. We find that, following an Arrhenius analysis for the outward diffusion process, the barrier for acetone to overcome short-range interactions and diffuse out of UiO-66 is ∼37 kJ mol–1. Methodologies for extracting diffusion coefficients from such experiments via Fick’s second law are discussed. We find that, depending on the choice of isothermal hold temperatures, we can isolate the direction of analyte transport, i.e., diffusion from the external surface into the internal pores or vice versa. This work reveals how system temperature impacts diffusion processes and provides insight into how a simple, polar molecule is transported throughout UiO-66.

New article from the Borguet Lab! #ChemSky

Femtosecond Laser Vaporization Detection of Dinitrotoluene Using Ion Mobility Spectrometry Femtosecond laser vaporization at 1014 W/cm2 is investigated as a method to increase the concentration of the explosive dinitrotoluene (DNT) and trinitrotoluene (TNT) in the gas phase for ion mobility spectrometry (IMS) detection. While the identification specificity of IMS is limited by the fact that single ion mobility value can correspond to multiple ions, the formation of NO3– provides further confirmation that the feature originates from DNT or TNT. Quantitative analysis of DNT is demonstrated with a linear response range from 0.1 to 5 μg. The limit of detection (LoD) of DNT with the femtosecond laser vaporization method is 49 ng deposited on a metal coupon with noncontact detection using a Venturi pump sampling system. The LoD for laser vaporization IMS can be improved to 5 ng by direct detection of laser-vaporized DNT without the Venturi sampling system. The LoD of DNT using the femtosecond laser vaporization is 15 times lower than that using thermal desorption at 250 °C. Optical and spectroscopic investigations of the laser vaporization process as a function of position on the metal substrate reveal that a quench of laser-induced plasma occurs upon interaction with the deposited DNT sample. IMS measurements reveal the formation of NO3– when both plasma generation and DNT vaporization occur simultaneously. NO3– formation is due to the decomposition of DNT by the laser-induced plasma from the metal substrate.

Another new paper from the Levis lab! #ChemSky

Antimicrobial Activity of Brilacidin against E. coli Brilacidin (BRI) is a potent small-molecule mimic of antimicrobial peptides that has demonstrated efficacy against various pathogens. To better understand its antimicrobial mechanism of action, we inv...

New paper from the Dai lab! #ChemSky

DFOB-Induced Dissolution of Anatase, Rutile, and Food-Grade TiO2 Nanoparticles Titanium dioxide nanoparticles (TiO2 NPs) are prevalent in products of everyday use, especially in food additives, paints, and consumer products. Their favorable properties include inertness in an aqueous environment. In this study, nanosized anatase, rutile, and food-grade TiO2 particles were investigated with the treatment of the siderophore desferrioxamine B (DFOB), and their physicochemical, spectroscopic, and microscopic natures were revealed under different pH conditions. The formation of a Ti(IV)-DFOB complex in solution is evident from electrospray ionization mass spectroscopy. Dissolved Ti was analyzed by UV/visible and inductively coupled plasma optical emission spectroscopy and was found in the micromolar range (ca. 1–60 μM) over days. At all pH values, dissolution is more extensive for food-grade NP than for anatase and rutile. Near neutral pH, Fourier transform infrared spectroscopy (FTIR) data suggest that siderophore adsorption is more prominent than Ti dissolution. Scanning electron microscopy data reveals erosion of the TiO2 surface with DFOB. A comprehensive kinetic profile supports multiple dissolution steps associated with anatase and rutile, with fewer steps for food-grade NPs. The addition of small organic acids shows mostly synergistic effects toward dissolution. This study will be helpful for considering TiO2 applications in the food processing industry and for predicting its environmental fate in the presence of avid ligands.

New paper from the Valentine Lab! #ChemSky

Noncontact Detection of Absorbed Dinitrotoluene Using Laser Electrospray Mass Spectrometry Noncontact detection of the explosive signature molecule 2,4-dinitrotoluene (DNT) from both metal and sand substrates using laser electrospray mass spectrometry (LEMS) is investigated. The measurement...

New paper from the Levis Lab in J. Am. Soc. Mass Spectrom (@acs.org)! #ChemSky

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New paper from the Kim lab in Synlett! #ChemSky

Optical spectra of complex aggregates and crystals: Vibronic band structure and Davydov splitting A thorough understanding of the nature and pattern of intermolecular interactions in molecular aggregates and crystals is a prerequisite for the design of the n

New paper from the Spano lab in The Journal of Chemical Physics! #ChemSky

Scattering vs Interference in Interferometric Scattering Spectroscopy of Plasmonic Nanoparticles Interferometric scattering (iSCAT) is a powerful tool to study single plasmonic nanoparticles (NPs), particularly when the particles become too small to be observed by their scattering signal alone. T...

New paper from the Willets Lab in Journal of Physical Chemistry Letters (@pubs.acs.org)! #ChemSky

Prof. Mike Zdilla holding a guitar in a lecture hall watched by Prof. Robert Field who is sitting in front of him.

Today we had a special surprise performance by our own Prof. Mike Zdilla before Prof. Robert Field presented a fascinating seminar on fundamental spectroscopy.

We can't post the whole video here, so check out our instagram (@Temple_Chemistry) to take a look!

Visible-Light-Driven Desulfurization Reaction Using Partially Oxidized TiN Nanoparticles as Photocatalysts Desulfurization represents an important process in chemical synthesis that produces new molecules and accesses useful carbon radicals. Photocatalytically driving the reactions under broadband visible ...

New paper from the Sun lab in JPhysChem C! #ChemSky

Nonlocal Coupling Drives Excimer Formation in Molecular Dimers: The Case for J-Aggregate Excimers The impact of nonlocal coupling on molecular H- and J-dimer photophysics is studied theoretically, based on a Frenkel-CT-Holstein-Peierls (FCTHP) Hamiltonian, with the goal of identifying favorable co...

New paper from the Spano lab in JPhysChem C! #ChemSky

Expanded ensemble predictions of toluene–water partition coefficients in the SAMPL9 log P challenge The logarithm of the partition coefficient (log P) between water and a nonpolar solvent is useful for characterizing a small molecule's hydrophobicity. For example, the water–octanol log P is often us...

New paper from @voelzlab.bsky.social lab in @pccp.rsc.org !! #ChemSky

Photo of two men, one holding an award, in front of a presentation screen.

Photo of Daniel Kim in a blue polo shirt on a blurred green and brown outdoor background.

Congratulations to Prof. Dan Kim who was honored as an Early Career Investigator last night by the Philadelphia Organic Chemist’s Club @poccchem.bsky.social ! #ChemSky

Effect of Anion Mass on Conductivity and Lithium-Ion Transference Number in the Isomorphic Cocrystals (Adpn)2LiXF6 (Adpn = Adiponitrile, X = P, As, Sb) The solid lithium-ion electrolytes (Adpn)2LiXF6 (Adpn = adiponitrile, X = P, As, Sb) are isomorphic salt-solvate cocrystals with slight differences in lattice spacing (<0.15 Å). The Li+ cations are co...

New paper from the Wunder and Zdilla labs! #ChemSky

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Unified Hydrogen Atom Transfer Approach To Construct Vicinal Functionality Due to their prevalence in pharmaceuticals and natural products, vicinally functionalized motifs are highly sought-after. Traditionally, these fragments are synthesized from alkene precursors via oxid...

New paper from the Kim lab! #ChemSky

New paper from the Matsika Lab! #ChemSky

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Molecular dynamics studies of knotted polymers Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 3

New paper from the Klein Lab! #ChemSky

Mlh1-Pms1 ATPase activity is regulated distinctly by self-generated nicks and strand discrimination signals in mismatch repair Abstract. In eukaryotic post-replicative mismatch repair, MutS homolog complexes detect mismatches and in the major eukaryotic pathway, recruit Mlh1-Pms1/M

New paper from the Manhart Lab! (@carolmanhart.bsky.social)

Spectral Signatures of Polarons and Bipolarons in P3HT: Single Chains vs π-Stacks The impact of interchain interactions on the mid-IR absorption spectrum of polarons and bipolarons in π-stacked aggregates of p-doped conjugated polymers is investigated theoretically. These systems a...

New paper from the Spano Lab!

👋 HI RASHAD

New paper from the Wang lab!

Ethanol degradation obscuring the accuracy of plasmonically photocatalytic carbon dioxide reduction to methane Photocatalytic reduction of carbon dioxide (CO2) in the liquid phase using plasmonic nanoparticles has been actively studied in past years, highlighti…

New paper from the Sun lab!

Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering Recent studies revealed that exogenous glucose increases the efficacy of aminoglycosides in eliminating bacterial persister cells. It was speculated that this increased antimicrobial efficacy is induc...

New paper from the Dai lab!

Photo of four people holding awards in front of a red backdrop that has the Temple logo and says College of Science and Technology.

Congratulations to our Faculty and Staff who won CST awards today!

Prof. Carol Manhart was named the Robert Smith Early Career Professor. Profs. Graham Dobereiner and Jonathan Smith won Dean's Distinguished Teaching Awards. And Tanya Santiago won the Ralph Jenkins Award for service to CST!!!

Detecting Centrosymmetric Molecular Ions at an Interface with Vibrational Sum Frequency Generation Spectroscopy Under the electric dipole approximation, second-order nonlinear optical phenomena, such as vibrational sum frequency generation (vSFG) and second harmonic generation (SHG), are forbidden in centrosymm...

New paper from the Matsika and Borguet Labs!

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New paper from the Wang lab!

#ChemSky