Thank you to everyone who came out and participated in this event. The students are to be commended on their efforts! The recording is now available – view here – to view two of the oral presentations. We then continued the meeting with the in-person discussions of the posters.
View a collage of photos, including students with their posters…
Meeting Logistics:
Thursday, December 4, 2025
6:00 p.m. Check-in / Social Hour
6:30 p.m. Dinner
7:00 p.m. Oral Presentations, followed by Poster Presentations
two students will present orally and these will be available during the zoom session.
IN PERSON: registration required via email – csw@acs.org
An RSVP is required for dinner so we can plan appropriate seating and meals.
………………………ACS Headquarters – Marvel Hall
………………………1155 16th Street, N.W. – Washington, DC 20036
VIA ZOOM: Registration required
Registration is required if you wish to participate virtually via Zoom – only a portion will be available during this zoom session.
Menu: Meal will be catered by W. Millar & Co. and will feature Pan-Sauteed Chicken Breast with Lemon-Thyme Reduction (GF) served over roasted red bliss potatoes, Creamy garlic Mashed Potatoes (GF/V), Roasted Broccoli with Parmesan (GF/V), with Holiday Hearth Bread Boules (V). Meal includes assorted Cookies & Bars as well as beverages.
Vegetarian option (GF/Ve) – Wild Rice Apple Stuffed Acorn Squash (GF/Ve) available by request only.
Cost: $26 (1/2 price for students and high school teachers)
RSVP by noon (ET) Tuesday, December 2, to csw@acs.org. Please provide the names in your party as well as your contact information when you RSVP. The public is invited to attend. You may attend the talk only at no charge, but reservations are appreciated. If you need any further information or would like to make a reservation, please contact the CSW office by email at csw@acs.org.
Parking: Parking is available in nearby commercial parking garages. Please be aware that garage closing times vary. Parking is also available on the street after 6:30 pm, but be aware that most parking meters are in effect until 10:00 pm and may be limited to 2 hours. You should check the individual meters for details and payment methods as some are no longer coin-operated.
Metro: Blue/Orange/Silver Line: McPherson Square or Farragut West.
Red Line: Farragut North
CSW is pleased to invite the students who participated in the 2025 Project SEED program, and the students who attended the ACS Fall 2025 Meeting and presented Posters.
Project SEED – 2025 Participants
Sarah Wright – “UV-Vis Optical Characteristics of Cobalt(II) meso-tetra(4-sulfonatopheyl)porphine as a function of concentration, pH, and Temperature”
Elizabeth Yoo – “Optimizing the Yield of Directionally Assembled Gold Nanobipyramid/Quantum Dot Trimers with Novel Optical Properties”
Nadia Mansourian – “Characterization of Tetraphenylporphyrin Tetrathiol Acid using Raman Spectra”
Winnie Chan – “Influence of Concentration, pH, and Temperature on the Fluorescence and FTIR Profiles of Cobalt (III) meso-tetra (4-sulfonatophenyl) Porphyrin”
Oliver Ding –
Nelson Zheng –
Nisrine Badri –
Lezhu Yan – “Mechanistic Insights into p23–Hsp90 Interaction from Molecular Dynamics Simulations”
Student Travel Awardees – ACS Fall 2025 Meeting
Christian Akakpo – “Acyclic Cucurbit[n]uril Bearing Alkyl Sulfate Ionic Groups”
We report the synthesis and characterization of a new acyclic cucurbit[n]uril (CB[n]) host (C1) that features four alkyl sulfate ionic groups. The x-ray crystal structure of the C1•Me6CHDA complex is reported. Host C1 is significantly less soluble in water (4 mM) compared to the analogous acyclic CB[n] host (M1) which features sulfonate ionic groups (346 mM). Host C1 does not undergo significant self-association according to the results of 1 H NMR dilution experiments. The molecular recognition behavior of C1 and M1 toward a panel of seven ammonium ions was explored by 1 H NMR spectroscopy and isothermal titration calorimetry (ITC). We find that C1 generally binds slightly more tightly than M1 toward a specific guest. C1 binds more tightly to quaternary ammonium guests compared to the corresponding primary ammonium ions.
Teflah Alshammari – “Enhanced Neurochemical Detection Using Carbon Fiber Microelectrodes Modified with Metal-Organic Frameworks (MOFs)”
Dopamine is an important neurotransmitter that is used to regulate reward, learning, memory, and helps us understand several disorders such as Parkinson’s Disease and addiction. Fast-scan cyclic voltammetry (FSCV) is an advanced electrochemical method extensively employed for the real-time detection of neurotransmitters, especially dopamine, due to its higher temporal resolution and chemical specificity. 1 Carbon fiber microelectrodes (CFMEs) are coupled with FSCV due to their high biocompatibility, spatiotemporal resolution targeting specific brain regions, and minimal immune response and tissue damage. FSCV uses fast voltage scanning at CFMEs to detect sub-second dopamine variations based on the shape and position of the cyclic voltammograms (CVs), a chemical fingerprint for neurochemical detection. 2 However, despite its benefits, obstacles persist in improving the sensitivity and selectivity of FSCV measurements. Therefore, we have been examining certain modifications to carbon electrode surfaces to enhance sensitivity and selectivity. Recent research indicates that modifying electrode surfaces using metal-organic frameworks (MOFs) can markedly enhance the performance of electrochemical sensors.3 Iron (Fe)-based MOFs offer specific binding sites, enhancing the stability and accuracy of detection.4 Due to their distinctive characteristics, iron-based MOFs are a practical material for enhancing carbon-fiber microelectrodes, and we are presently exploring this method to enhance FSCV-based dopamine detection. This research will examine the effect that Fe-MOF modified CFMEs have on signal enhanced, increased sensitivity, and selectivity of neurochemical detection with FSCV. This work will potentially have great implications by enhancing neurochemical detection to further aid in our study of complex behaviors, drug effects on the brain, and neurological disorders.
Aamy Bakry – “Accurate Lattice Energy Prediction for Molecular Solids from Quantum Chemistry ‘Gold Standard’” (oral presentation)
Accurate prediction of lattice energies is critical for distinguishing between polymorphs of molecular solids, where energy differences can be less than 1 kJ/mol. In this talk, we present a high-accuracy and computationally efficient framework for computing cohesive energies of molecular crystals using the Local Natural Orbital Coupled Cluster [LNO-CCSD(T)] method, originally developed by Kállay and co-workers and recently extended to periodic systems by our group. Our approach combines LNO-CCSD(T) with a composite correction scheme to extrapolate results to both the complete basis set limit and thermodynamic limit. Finite[1]size effects are approximated using lower-cost methods, enabling near-CCSD(T) accuracy with significantly reduced computational cost. We applied this methodology to the widely used X23 benchmark set of molecular crystals and find excellent agreement within chemical accuracy with both experimental data and diffusion Monte Carlo results. Using our CCSD(T) as a theoretical reference, we benchmarked various lower-level methods and found that RPA+rSE with a GGA reference consistently achieves near-chemical accuracy. Finally, ongoing work on extending this framework to the other systems will also be discussed.
Allison Burgess – “Preliminary Investigation of Environmental Controls on Trace Element Incorporation into Potomac River and Chesapeake Bay Benthic Foraminifera”
The Chesapeake Bay and its tributaries represent a dynamic estuarine ecosystem that, due to anthropogenic activities and climate change, has experienced increased eutrophication, summertime hypoxia, and changes in salinity gradients across the estuary over the last century. In this study, we use this dynamic environment as a natural laboratory to investigate environmental controls on trace element incorporation in the shells of two benthic foraminiferal taxa (Ammonia spp. and Elphidium spp.) as a means of developing geochemical paleoproxies of bottom water dissolved oxygen and salinity. Here we present preliminary results from samples collected across a salinity gradient in the Potomac River, a major tributary to the Chesapeake Bay, with samples collected during three different seasons, capturing varying dissolved oxygen, salinity, temperature, and pH conditions. Trace element geochemistry (i.e., Mg, Na, Sr, Ba, Mn, Zn) of foraminifera shells was measured using laser-ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Preliminary results show foraminiferal Ba/Ca and Mg/Ca covary with salinity, where Ba/Ca negatively covaries and Mg/Ca positively covaries with salinity. Additionally, Zn/Ca shows a negative covariance with dissolved oxygen, suggesting its potential usage as a paleoredox proxy. Lastly, geochemical-environmental covariance tends to be stronger when examining sites along the salinity gradient during a single season when compared to data collected over all seasons and sites; this result shows the complex nature of trace element incorporation into foraminifera shells and suggests multiple environmental factors influence the incorporation of several of the examined elements. These preliminary results represent important building blocks in the use of benthic foraminiferal trace element geochemistry for reconstructing past environmental conditions in the Chesapeake Bay and similar estuarine environments.
Jia Fu – “Sustainable activation of oxygen gas using artificial enzymes for viral pathogen disinfection” (oral presentation)
Infectious disease outbreaks underscored the urgent need for effective, sustainable, and cost-efficient pathogen control strategies. Artificial enzymes such as oxidase[1]mimicking catalysts stand out for their unique ability to function without external energy or chemical inputs, in contrast to conventional disinfection methods. In our study, we developed a zeolitic imidazolate framework-based single-atom catalyst codoped with Fe and Mn to mimic oxidase activity for viral pathogen inactivation. Aberration-corrected high-angle-annular-dark-field scanning transmission electron microscopy and extended X-ray absorption fine structure confirm the atomic dispersion of Fe and Mn. The catalyst oxidized 3,3′,5,5′-tetramethylbenzidine with the presence of oxygen gas but not in an inert environment with nitrogen, confirming the indispensability of oxygen for catalytic oxidation. Probe chemical tests and electron paramagnetic resonance spectroscopy elucidated that hydroxyl radicals, one of the most potent reactive oxygen species, were generated under ambient conditions, promising for virus disinfection. The steady-state concentration of hydroxyl radicals at a catalyst loading of 2 g/L is approximately 10-12 mol/L.
Both murine norovirus (MNV) and murine coronavirus (MHV) were selected as non[1]enveloped and enveloped human virus surrogates, highlighting the broad-spectrum effectiveness of our artificial enzyme for disinfecting viral pathogens. The catalyst inactivated 2 log₁₀ of MNV within 60 minutes, and it was more efficient in disinfecting MHV. Gene damage was observed in disinfection, possibly along with the damage of other viral biomolecules such as proteins and lipids. Key viral lifecycle was also disrupted, such as binding to and internalization into host cells. The impairment of viral biomolecules and lifecycle elucidated the mechanism of virus disinfection in catalysis.
Owing to the excellent performance through sustainable activation of oxygen gas, our oxidase-mimicking catalyst shows promise for a wide range of disinfection, sanitation, and hygiene applications, including water and wastewater treatment, air pollution control, surface disinfection, foodborne pathogen and spoilage control, and the development of personal protective equipment, particularly for eliminating the spread of viral pathogens. This research advances the field of environmental catalysis and environmental pathogen control and paves the avenue for developing efficient, sustainable, and multipurpose solutions to address global health and environmental challenges.
Xiliang Gong – “Quartic-Scaling Random Phase Approximation for Solids from Factorized Direct Ring Coupled-Cluster Doubles (drCCD)”
In this talk, I will present our recent developments in a quartic-scaling algorithm for coupled cluster[1]based random phase approximation (CC-RPA) that fully incorporates k-point symmetry. Our approach builds on Kállay’s earlier work on quartic-scaling CC-RPA for molecules using Cholesky decomposition and density fitting. With our implementation, the second-order screened exchange (SOSEX) energy contributions can be evaluated at a computational cost comparable to periodic MP2. Using a set of covalent and ionic solids, we confirmed the equivalence between CC-RPA and ACFDT-RPA, and benchmarked the performance of RPA+SOSEX with different mean-field starting points. Finally, I will discuss broader applications enabled by the CC-RPA wavefunction, including its use in the frozen natural orbital coupled cluster (FNO-CC) approximation.
Grace Hahm – “Design of experiments approach for optimizing liquid chromatography with high resolution mass spectrometry settings for non-targeted analysis”
Liquid chromatography with high-resolution mass spectrometry (LC-HRMS/MS) is a widely used technique for the detection and identification of unknown chemical species within complex matrices for non-targeted analysis (NTA). However, developing methodology for NTA workflows with LC-HRMS/MS can be challenging; simultaneously optimizing many instrument settings requires a systematic approach to achieve the most accurate and reproducible method. Because NTA is a rapidly emerging field, few standardized methods and performance benchmark criteria exist and this ultimately impacts the acceptance of NTA data for broader use such as hazard-based reviews and regulatory decision-making.
Here, we present a design of experiment approach for developing an NTA method, including metrics for evaluating method performance using LC-HRMS/MS. A set of known chemicals was used for optimizing instrumental parameters and characterizing performance metrics. A standard mixture of chemicals that cover a broad chemical space was created for the evaluation of NTA method performance. The standard mixture contains 108 chemicals with a range of mass (113.2 to 1177.6 Da), elemental composition, octanol/water coefficients (logKow −3.8 to 23), and ionizability in positive and negative modes. In addition, this quality control mixture was incorporated into an extract of NIST Standard Reference Material 2585 Organic Contaminants in House Dust as a complex matrix for evaluating any matrix effects on method performance.
A statistical response surface methodology approach was used for the optimization of 16 LC[1]HRMS/MS instrument settings (experimental factors). These experimental factors were selected based on their perceived influence in separation in reversed-phase (e.g. organic solvent type, mobile phase additives, and flow rate), electrospray ionization processes (e.g. spray voltage, drying gas flow rates, and gas temperature) and MS2 fragmentation for feature generation (e.g. collision cell energy, ion trapping times and thresholds). Multiple response variables were determined as metrics for optimization (e.g. peak shape asymmetry factor, variability of peak retention time and area, and chromatographic resolution). Through a series of designed experiments, beginning with a fractional factorial screening experiment to identify important factors, optimal instrument settings were discovered for our LC-HRMS/MS system. This study will support NTA method development by providing a systematic approach for selecting optimal LC-HRMS/MS settings for NTA.
Tarikul Islam – “Magnetic cargo (MagCar) for single-cell proteomics in the vertebrate organizer”
Vertebrate embryonic development is a highly orchestrated process in which cells differentiate and migrate over complex distances. Morphogens released by signaling centers, such as the Spemann-Mangold Organizer (SMO), orchestrate this process. Despite active research, our understanding of SMO is limited. The challenge begins with the precision isolation of cells of known phenotypes. Manual dissection provides throughput but is challenging to scale to single cells. Fluorescence-activated cell sorting provides throughput and precision but alters the endogenous proteome. In this presentation, we demonstrate using magnetic nanoparticles (MNPs) to isolate cells and their tissues to conduct mass spectrometry (MS) proteomics. The precursors of the SMO cells were injected with the MNPs in the live embryo and allowed to differentiate to form the SMO, at which point the tissue was collected. The tissue was gently dissociated into cells for isolation using a magnet. Ca. 10,000 protein groups were identified, including ~7,000 proteins quantified across 5 biological replicates. Ca. ~800 protein groups were measured in the single cells, containing ~250 pg total proteome. Quantitative analysis of the proteins revealed systematic differences among the cells, suggesting the existence of two phenotypes of cell clones. The differentially regulated pathways were related to energy production, cell migration, and gene translational activities. MagCar supports scalable proteomics on tissues, cell clones, and single cells.