Chemistry Scholarly Works
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Two-frequency CARS imaging by switching fiber laser excitation
(Wiley Periodicals, Inc., 2018-01)To fully exploit the power of coherent Raman imaging, techniques are needed to image more than one vibrational frequency simultaneously. We describe a method for switching between two vibrational frequencies based on a ... -
KU’s First Woman of Chemistry, Mary Elvira Weeks, A History of Our Historian
(University of Kansas, Department of Chemistry, 1999)Mary Elvira Weeks (1892–1975) was the first woman to earn a PhD in chemistry at the University of Kansas and the first woman on the chemistry faculty there (1921–1944), attaining the rank of associate professor in 1937. ... -
Regiodivergent condensation of 5-alkoxycarbonyl-1H-pyrrol-2,3-diones with cyclic ketazinones en route to spirocyclic scaffolds
(Beilstein, 2017-10-19)The condensation of 5-alkoxycarbonyl-1H-pyrrolediones with cyclic ketazinones was systematically investigated. It was discovered that the regioselectivity of this reaction can be easily swapped between two alternative ... -
Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory
(American Chemical Society, 2017-09-27)Femtosecond stimulated Raman scattering (FSRS) probes the structural dynamics of molecules in electronically excited states by following the evolution of the vibrational spectrum. Interpreting the dynamics requires accurate ... -
Directed Rh(I)-Catalyzed Asymmetric Hydroboration of Prochiral 1-Arylcycloprop-2-ene-1-carboxylic Acid Derivatives
(Wiley, 2017-12-19)A full account on rhodium-catalyzed asymmetric, directed hydroboration of functionalized prochiral cyclopropenes affording enantiomerically enriched cyclopropylboronates is reported. The scope and limitations of two alternate ... -
Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface
(AIP Publishing, 2016-09-23)In this work, we examine the effect of surface structure on the heterogeneous nucleation of Pb crystals from the melt at a Cu substrate using molecular-dynamics (MD) simulation. In a previous work [Palafox-Hernandez et ... -
Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study
(AIP Publishing, 2016-06)The time-resolved parallel artificial membrane permeability assay with fluorescence detection and comprehensive computer simulations are used to study the passive permeation of three aromatic dipeptides—N-acetyl-phenylalanineamide ... -
Managing Coordination in Multiteam Systems: Integrating Micro and Macro Perspectives
(Academy of Management, 2016)Multiteam systems (i.e., teams of teams) are frequently used to deal with complex and demanding challenges that require several teams’ joint efforts. However, achieving effective horizontal coordination across component ... -
Hard spheres at a planar hard wall: Simulations and density functional theory
(Institute for Condensed Matter Physics, 2016)Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere ... -
Removing the barrier to the calculation of activation energies
(AIP Publishing, 2016-10-06)Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is ... -
Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores
(AIP Publishing, 2016-05-20)Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it ... -
Direct reductive coupling of indoles to nitrostyrenes en route to (indol-3-yl)acetamides
(Royal Society of Chemistry, 2016-09-27)A highly efficient one-pot method for the reductive coupling of indoles to nitrostyrenes in polyphosphoric acid doped with PCl3 was developed. This method allows direct and expeditious access to primary (indol-3-yl)acetamides, ... -
New method for in situ generation of enolate-iminium 1,4-dipoles for [4 + 2] and [4 + 1] dipolar heterocycloaddition reactions
(Royal Society of Chemistry, 2016-09-14)Generation of hydrazoylketenes by thermal decomposition of N-(diphenylenamino)pyrrolediones is accompanied by 5-exo-trig ring closure to furnish a zwitterionic dihydropyrazolone species. In contrast to Lisowskaya's earlier ... -
Spiro-condensation of 5-methoxycarbonyl-1Hpyrrole-2,3-diones with cyclic enoles to form spiro substituted furo[3,2-c]-coumarins and quinolines
(Royal Society of Chemistry, 2016-09-02)Highly efficient spiro-condensation enabling cyclic enoles to act as 1,3-bis-nucleophiles in reaction with pyrrole-2,3-diones acting as 1,2-bis-electrophiles was developed. The corresponding furo[3,2-c]coumarins and ... -
Rational design of an efficient one-pot synthesis of 6H-pyrrolo[2,3,4-gh]perimidines in polyphosphoric acid
(Royal Society of Chemistry, 2016-08-25)Several highly efficient one-pot synthetic protocols were developed, enabling polyphosphoric acid-activated nitroalkanes to act as electrophiles in reactions with aminonapthalenes. The featured methods allow for the single ... -
Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study
(AIP Publishing, 2016-06-27)The time-resolved parallel artificial membrane permeability assay with fluorescence detection and comprehensive computer simulations are used to study the passive permeation of three aromatic dipeptides—N-acetyl-phenylalanineamide ... -
Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as Probes
(American Chemical Society, 2017-10-10)Previous experiments have shown that the lifetime of a gramicidin A dimer channel (which forms from two non-conducting monomers) in a lipid bilayer is modulated by mutations of the tryptophan (Trp) residues at the bilayer-water ... -
Excitation by Axon Terminal GABA Spillover in a Sound Localization Circuit
(Society for Neuroscience, 2016-01-20)Synapses from neurons of the medial nucleus of the trapezoid body (MNTB) onto neurons of the lateral superior olive (LSO) in the auditory brainstem are glycinergic in maturity, but also GABAergic and glutamatergic in ... -
Generation and Characterization of a Bivalent HIV-1 Subtype C gp120 Protein Boost for Proof-of-Concept HIV Vaccine Efficacy Trials in Southern Africa
(Public Library of Science, 2016-07-21)The viral envelope glycoprotein (Env) is the major target for antibody (Ab)-mediated vaccine development against the Human Immunodeficiency Virus type 1 (HIV-1). Although several recombinant Env antigens have been evaluated ... -
Point charge embedding for ONIOM excited states calculations
(AIP Publishing, 2016-12-15)Hybrid quantum mechanical methods can assist in the interpretation and prediction of the electronic spectra of large molecular structures. In this work, we study the performance of the ONIOM (Our own N-layered Integrated ...
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