CHEM Faculty Scholarship
Recent Submissions
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Structure-guided design of potent inhibitors of SARS-CoV-2 3CL protease: Structural, biochemical, and cell-based studies
(American Chemical Society, 2021-12-01)The COVID-19 pandemic is having a major impact on public health worldwide, and there is an urgent need for the creation of an armamentarium of effective therapeutics, including vaccines, biologics, and small-molecule ... -
Applying band gap engineering to tune the linear optical and nonlinear optical properties of noncentrosymmetric chalcogenides $La_4Ge_3Se_X S_{12- x} (x = 0, 2, 4, 6, 8, 10)$
(Royal Society of Chemistry, 2021-09-10)$La_4Ge_3S_{12}$ was structurally characterized in 1974 without any optical or nonlinear optical properties reported. Herein we report that the acentric crystal structure of $La_4Ge_3S_{12}$ has been confirmed by single-crystal ... -
Disentangling lipid isomers by high-resolution differential ion mobility spectrometry/ozone-induced dissociation of metalated species
(American Chemical Society, 2021-11-09)The preponderance and functional importance of isomeric biomolecules have become topical in biochemistry. Therefore, one must distinguish and identify all such forms across compound classes, over a wide dynamic range as ... -
Search for active-sterile antineutrino mixing using neutral-current interactions with the NOvA experiment
(American Physical Society, 2021-11-11)This Letter reports results from the first long-baseline search for sterile antineutrinos mixing in an accelerator-based antineutrino-dominated beam. The rate of neutral-current interactions in the two NOvA detectors, at ... -
Maleated soybean oil derivatives as versatile reactive diluents: Synthesis, characterization, and evaluation
(John Wiley and Sons Inc, 2021-11-02)Four maleated soybean oil (SBO) derivatives were synthesized and used as bio-based reactive diluents (RDs) for alkyd coating systems. The RDs were prepared in a two-step fashion: (a) Maleation of SBO with maleic anhydride ... -
Revisiting thiophosphate $Pb_3P_2S_8$: A multifunctional material combining a nonlinear optical response and photocurrent response
(Royal Society of Chemistry, 2021-09-30)$Pb_3P_2S_8$ was structurally characterized three decades ago with a second harmonic generation response. In this work, $Pb_3P_2S_8$ was revisited to investigate its electronic structure via DFT calculations and optical ... -
Quasi-layered crystal structure coupled with point defects leading to ultralow lattice thermal conductivity in n-type $CU_{2.83}Bi_{10}Se_{16}$
(American Chemical Society, 2021-10-01)$CU_{2.83}Bi_{10}Se_{16}$ a new n-type thermoelectric material, was synthesized via a high-temperature solid-state routine. The quasi-layered structure features of $CU_{2.83}Bi_{10}Se_{16}$ were established by a comprehensive ... -
Extended search for supernovalike neutrinos in NOvA coincident with LIGO/Virgo detections
(American Physical Society, 2021-09-15)A search is performed for supernovalike neutrino interactions coincident with 76 gravitational wave events detected by the LIGO/Virgo Collaboration. For 40 of these events, full readout of the time around the gravitational ... -
Contrasting effect of 1-butanol and 1,4-butanediol on the triggered micellar self-assemblies of $C_{16}-$type cationic surfactants
(Royal Society of Chemistry, 2021-08-09)The self-assembly in aqueous solutions of three quaternary salt-based $C_{16}$-type cationic surfactants with different polar head groups and identical carbon alkyl chain viz., cetylpyridinium bromide (CPB), cetyltrimethylammonium ... -
Ion mobility spectrometry of superheated macromolecules at electric fields up to 500 Td
(American Chemical Society, 2021-08-23)Since its inception in 1980s, differential or field asymmetric waveform ion mobility spectrometry (FAIMS) has been implemented at or near ambient gas pressure. We recently developed FAIMS at 15–30 Torr with mass spectrometry ... -
Magnetic topological semimetal phase with electronic correlation enhancement in SmSbTe
(Wiley, 2021-08-24)The ZrSiS family of compounds hosts various exotic quantum phenomena due to the presence of both topological nonsymmorphic Dirac fermions and nodal-line fermions. In this material family, the LnSbTe (Ln = lanthanide) ... -
Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in $K_2TGe_3S_8(T = Co, Fe)$
(American Chemical Society, 2021-07-01)Two new quaternary sulfides $K_2TGe_3S_8(T = Co, Fe)$ have been synthesized by a high-temperature solid-state routine and flux growth method. The crystal growth process of $K_2TGe_3S_8(T = Co, Fe)$ was elucidated by in ... -
Structure-guided design of conformationally constrained cyclohexane inhibitors of severe acute respiratory syndrome coronavirus-2 3cl protease
(American Chemical Society, 2021-07-01)A series of nondeuterated and deuterated dipeptidyl aldehyde and masked aldehyde inhibitors that incorporate in their structure a conformationally constrained cyclohexane moiety was synthesized and found to potently inhibit ... -
Synthesis, crystal structure, linear and nonlinear optical properties of quaternary sulfides $Ba_6$$(Cu_2X)$$Ge_4$$S_{16}$ $(X=Mg, Mn, Cd)$
(Elsevier, 2021-08-01)Three new quaternary noncentrosymmetric sulfides, $Ba_6$$(Cu_{1.9}$$4Mg_{1.1})$$Ge_4$$S_{16,}$ $Ba_6$$(Cu_{2.2}$$Mn_{0.8})$$Ge_4$$S_{16,}$ and $Ba_6$($Cu_{1.6}$$Cd_{1.4}$)$Ge_4$$S_{16,}$ have been synthesized by a ... -
Tuning cationic micelle properties with an antioxidant additive: A molecular perspective
(American Chemical Society, 2021-04-01)In this work, we characterize the micellization and morphology transition induced in aqueous cetyltrimethylammonium bromide (CTAB) solution by the addition of the antioxidant propyl gallate (PG) using tensiometry, rheology, ... -
Low-field differential ion mobility spectrometry of dipole-aligned macromolecules
(American Chemical Society, 2020-09-04)Ion mobility spectrometry (IMS) with mass spectrometry has grown into a powerful approach to simplify complex mixtures, disentangle isomers, and elucidate their geometries. Two established branches are linear IMS based on ... -
Synthesis, crystal structure, and thermoelectric properties of ternary phosphide $BaCu_5P_3$
(Elsevier, 2021-04)A new copper-phosphide, $BaCu_5P_3$ was synthesized by a high-temperature solid-state route and salt flux method. The crystal structure of $BaCu_5P_3$ was determined using single crystal X-ray diffraction. $BaCu_5P_3$ ... -
Caenorhabditis elegans model studies show $MPP^+$is a simple member of a large group of related potent dopaminergic toxins
(American Chemical Society, 2021-01-26)Although the causes of Parkinson’s disease (PD) are not fully understood, the consensus is that a combination of genetic and environmental factors plays a major role. The discovery that the synthetic chemical, 1-methyl-4 ... -
Dynamic Preference for NADP/H Cofactor Binding/Release in E. coli YqhD Oxidoreductase
(MDPI, 2021-01)YqhD, an E. coli alcohol/aldehyde oxidoreductase, is an enzyme able to produce valuable bio-renewable fuels and fine chemicals from a broad range of starting materials. Herein, we report the first computational solution-phase ... -
Urethane methacrylate reactive diluents for UV-curable polyester powder coatings
(Springer, 2021-01-15)Three urethane methacrylates, one monofunctional derivative and two di-functional derivatives with different chain lengths were used as reactive diluents in UV-curable polyester powder coatings. Each reactive diluent was ...
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