Now showing items 1-20 of 103

    • 17O NMR studies of organic and biological molecules in aqueous solution and in the solid state 

      Wu, Gang (Elsevier BV, 2019-10-01)
      This review describes the latest developments in the field of 17O NMR spectroscopy of organic and biological molecules both in aqueous solution and in the solid state. In the first part of the review, a general theoretical ...
    • Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum 

      Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker Jr; Fernández, Berta (2018-03-01)
      A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ ...
    • Absolute Absorption Cross-Section Measurement of a Submonolayer film on a silica microresonator 

      Barnes, Jack A.; Gagliardi, Gianluca; Loock, Hans-Peter (2016-02-24)
      Conventional absorption spectroscopy is not nearly sensitive enough for quantitative overtone measurements on submonolayer coatings. While cavity-enhanced absorption detection methods using microresonators have the potential ...
    • Absorption Detection Using Optical Waveguide Cavities 

      Loock, Hans-Peter; Barnes, Jack A.; Gagliardi, Gianluca; Runkai Li, Runkai; Oleschuk, Richard; Wächter, Helen (2016-03-18)
      Cavity ring-down spectroscopy is a spectroscopic method that uses a high quality optical cavity to amplify the optical loss due to the light absorption by a sample. In this presentation we highlight two applications of ...
    • Absorption Measurements in Liquid Core Waveguides Using Cavity 

      Bescherer, Klaus; Barnes, Jack A.; Loock, Hans-Peter (2016-03-07)
      Short liquid core waveguides (LCWs) were included into a fiber-loop cavity ring-down absorption spectrometer to reduce the detection limit over, both, single pass absorption in a LCW and cavityenhanced absorption using a ...
    • Absorption Measurements in Microfluidic Devices Using Ring-Down Spectroscopy 

      Trefiak, Nicholas R.; Barnes, Jack A.; Rask, Fiona; Courtney, Daniel G.; Walford, Richard; Li, Runkai; Oleschuk, Richard; Loock, Hans-Peter (2016-03-29)
      When monitoring separation events in microfluidic devices, one frequently needs to detect small amounts of analyte in picolitre sized volumes with a time response of milliseconds. Fluorescence detection is typically the ...
    • Assessment of the Oxidative Stability of Lubricant Oil using Fiber-Coupled Fluorescence Excitation–Emission Matrix Spectroscopy 

      Omrani, Hengameh; Dudelzak, Alexander E.; Hollebone, Bruce P.; Loock, Hans-Peter (2016-02-24)
      The fluorescence of antioxidant additives in lubricant oil was used as an indicator of oxidative stability of the oil. It was found that the decrease in fluorescence intensities of phenyl--napthylamine, its dimer, and ...
    • Boron: Its role in energy related research and applications 

      Huang, Zhenguo; Wang, Suning; Dewhurst, Rian D.; Ignat’ev, Nikolai V.; Finze, Maik; Braunschweig, Holger (Wiley, 2019)
      Boron’s unique position in the periodic table, i.e. at the apex of the line separating metals and nonmetals, makes it highly versatile in chemical reactions and applications. Contemporary demand for renewable and clean ...
    • Cavity-Enhanced Photoacoustic Detection Using Acoustic and Fiber-Optic Resonators 

      MacLean, Amy G; Schneider, Leila Tamina; Freytag, Annica I.; Gribble, Adam; Barnes, Jack A.; Loock, Hans-Peter (2016-03-02)
      A wineglass has been used as an acoustic resonator to enhance the photoacoustic signal generated by laser excitation of absorbing dyes in solution. The amplitude of the acoustic signal was recorded using a fiber-optic ...
    • Chemical Sensing Using a Polymer Coated Long-Period Fiber Grating Interrogated by Ring-Down Spectroscopy 

      Barnes, Jack A.; Brown, Robert Stanley; Cheung, A.H.; Dreher, Marian; Mackey, G.; Loock, Hans-Peter (2016-03-15)
      An etched long-period grating was used as a refractive index sensor for vapours of four volatile organic compounds, i.e. m-xylene, cyclohexane, trichloroethylene and commercial gasoline. The sensitivity to the vapours was ...
    • Chemical Sensing Using Fiber Cavity Ring-Down Spectroscopy 

      Waechter, Helen; Litman, Jessica; Cheung, Adrienne H.; Barnes, Jack A.; Loock, Hans-Peter (2016-03-18)
      Waveguide-based cavity ring-down spectroscopy (CRD) can be used for quantitative measurements of chemical concentrations in small amounts of liquid, in gases or in films. The change in ring-down time can be correlated to ...
    • Chemical Sensor Based on a Long-Period Fibre Grating Modified by a Functionalized Polydimethylsiloxane Coating 

      Barnes, Jack A.; Dreher, Marian; Plett, Krista; Brown, R. Stephen; Crudden, M. Cathleen; Loock, Hans-Peter (2016-07-05)
      A chemical sensor based on a coated long-period grating has been prepared and characterized. Designer coatings based on polydimethylsiloxane were prepared by the incorporation of diphenylsiloxane and titanium cross-linker ...
    • CO2-Catalysed aldol condensation of 5-hydroxymethylfurfural and acetone to a jet fuel precursor 

      Lee, Roland; Vanderveen, Jesse R.; Champagne, Pascale; Jessop, Philip G. (Green Chemistry, 2016-01-01)
      CO2 can act as a catalyst for the production of bio-jet fuel precursors through aldol condensation. CO2-Catalysed aldol condensation of HMF with acetone gives a >95% yield of [4-(5-hydroxymethyl-2-furyl)-3-butenone] ...
    • CO2-switchable drying agents 

      Boniface, Kyle J.; Dykeman, Ryan R.; Cormier, Alex; Wang, Hong-Bo; Mercer, Sean M.; Liu, Guojun; Cunningham, Michael F.; Jessop, Philip G. (Green Chemistry, 2015-08-24)
      CO2-switchable desiccants have been prepared and evaluated for the drying of isobutanol. CO2 addition triggered the binding of water to the drying agent, while CO2 displacement triggered the water's facile release. The ...
    • A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation 

      Wodraszka, Robert; Carrington, Tucker Jr (AIP Publishing, 2020-04-30)
      Although very useful, the original multi-configuration time-dependent Hartree (MCTDH) method has two weaknesses: (1) its cost scales exponentially with the number of atoms in the system; (2) the standard MCTDH implementation ...
    • A Comparison of Methods for Determining the Time Step When Propagating with the Lanczos Algorithm 

      Mohankumar, N.; Carrington, Tucker Jr (2019)
      To use the short iterative Lanczos algorithm to solve the time-dependent Schroedinger equation, one must choose, for a given Lanczos space size, a time-step. We compare the derivation of the well-known Lubich and Hochbruck ...
    • Computational Study of the Ro-Vibrational Spectrum of CO–CO2 

      Castro-Juárez, Eduardo; Wang, Xiao-Gang; Carrington, Tucker Jr; Quintas-Sánchez, Ernesto; Dawes, Richard (2019)
      An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO–CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the ...
    • Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+ 

      Simmons, Jesse; Wang, Xiao-Gang; Carrington, Tucker Jr (2019)
      In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but ...
    • Computational study of the rovibrational spectrum of CO2–N2 

      Quintas-Sánchez, Ernesto; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker Jr (Royal Society of Chemistry, 2020-09-17)
      The CO2–N2 complex is formed from two key components of Earth's atmosphere, and as such, has received some attention from both experimental and theoretical studies. On the theory side, a potential energy surface (PES) based ...
    • Computing Vibrational Energy Levels of CH4 With a Smolyak Collocation Method 

      Avila, Gustavo; Carrington, Tucker Jr (2017-12-30)
      In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent ...