Browsing Department of Chemistry Faculty Publications by Title
Now showing items 2-21 of 94
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Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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 ... -
A Comparison of Methods for Determining the Time Step When Propagating with the Lanczos Algorithm
(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
(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+
(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 ... -
Computing Vibrational Energy Levels of CH4 With a Smolyak Collocation Method
(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 ... -
Computing Vibration–Rotation-Tunnelling Levels of HOD Dimer
(2017)Using an accurate 6D water dimer potential energy surface, we compute vibration-rotation tunnelling levels of HOD dimer, by assuming that the two monomers are rigid. HOD dimer has two isomers, a D-bonded isomer and an ... -
Dearomatizing and Derivatizing a Mesityl Group on Boron by One‐Pot Photoisomerization and [4+2] Diels–Alder Addition
(Wiley, 2019)Boron compounds having a conjugated chelate backbone (N,C‐chelate or C,C‐chelate) and two mesityl substituents on boron have been found to undergo a facile one‐pot transformation/reaction with dienophiles, which leads to ... -
Detection Limits of Chemical Sensors: Applications and Misapplications
(2016-03-08)The limit of detection (LOD) and the sensitivity of a chemical sensor are defined using IUPAC guidelines. The LOD from simulated and experimental data is calculated from a calibration curve using a simple statistical model ... -
Detection of Lead Contamination of Water and VOC Contamination of Air Using SOI Micro-Optical Devices
(2016-03-17)Micro-photonic SOI Mach-Zehnder interferometers were coated with solid-phase micro-extraction materials derived from polydimethylsiloxane to enable sensing of volatile organic compounds of the BTEX class in air. A different ... -
Developing A Toll-like Receptor Biosensor for Gram-Positive Bacterial Detection and its Storage Strategies
(Royal Society of Chemistty, 2020-07-27)The biorecognition ability of hybridized toll-like receptors (TLRs) 2 and 6 proteins on electrode surfaces has been studied. TLR biosensors have been designed to be non-specific to particular bacterial strains but rather ...