Browsing Department of Chemistry Faculty Publications by Title
Now showing items 38-57 of 94
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An Improved Route for the Synthesis of Guanine Quadruplex Ligand
(Thieme Stuttgart-New York, 2018-04-24)The recognition of non-canonical DNA and RNA architectures such as guanine quadruplexes by small molecule ligands has become a promising strategy for anticancer and antiviral applications in recent years, leading to an ... -
Instantaneous photoinduced patterning of an azopolymer colloidal nanosphere assembly
(OSA, 2016-09-01)Colloidal azopolymer nanospheres assembled on a glass substrate were exposed to a single collimated laser beam. The combination of photo-fluidic elongation of the spherical colloids and light induced self-organization of ... -
An Intertwined Method for Making Low-Rank, Sum-Of-Product Basis Functions that makes it Possible to Compute Vibrational Spectra of Molecules with more than 10 Atoms
(2017-05-31)We propose a method for solving the vibrational Schrödinger equation with which one can compute spectra for molecules with more than ten atoms. It uses sum-of-product (SOP) basis functions stored in a canonical polyadic ... -
Intramolecular Borylation via Sequential B‐Mes Bond Cleavage for the Divergent Synthesis of B,N,B‐doped Benzo[4]helicenes
(2019)New symmetric and unsymmetric B,N,B‐doped benzo[4]helicenes 3 ‐ 6a/b have been achieved in good yields, using a three‐step process, starting from N(tolyl) 3 in a highly divergent manner (7 examples). A borinic acid ... -
Iterative Methods for Computing Vibrational Spectra
(2017-12-21)I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrix-vector products. A direct-product basis can ... -
Long-Period Gratings in Chemical Sensing
(2016-03-21)A chemical sensor system consisting of a coated long period grating, which was spliced into a fiber loop cavity, has been prepared and characterized. Designer coatings based on polydimethylsiloxane and nanostructured ... -
Loss Determination in Microsphere Resonators by Phase-Shift Cavity Ring-Down Measurements
(2016-03-21)The optical loss of whispering gallery modes of resonantly excited microresonator spheres is determined by optical lifetime measurements. The phase-shift cavity ring-down technique is used to extract ring-down times and ... -
Machine learning optimization of the collocation point set for solving the electronic Schrödinger equation
(2019)The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points ... -
Measurements of Energy Partitioning in H2 Formation by Photolysis of Amorphous Water Ice
(2016-03-21)We demonstrate experimentally that photodissociation of amorphous solid water at 100 K results in formation of H2 molecules with an ortho/para ratio of gOPR = 3. Two distinct mechanisms can be identified: endothermic ... -
Modeling of Fiber-Optic Fluorescence Probes for Strongly Absorbing Samples
(2016-03-08)The dynamic range of fiber-optic fluorescent probes such as single fibers and fiber bundles is calculated for strongly absorbing samples, such as process liquids, foodstuffs, and lubricants. The model assumes an excitation ... -
Monitoring of Vapor Uptake by Refractive Index and Thickness Measurements in Thin Films
(2016-03-04)We report a method for real-time monitoring of vapor uptake by simultaneous detection of the refractive index, 𝑛 , and thickness, 𝑑 , of thin transparent films with a precision of 𝛿𝑛=10 −4 and 𝛿𝑑<100 nm . The setup ... -
A Multi-Dimensional Smolyak Collocation Method in Curvilinear Coordinates for Computing Vibrational Spectra
(2015-12-02)In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and ... -
Musical Instrument Pickup Based on a Laser Locked to an Optical Fiber Resonator
(2016-03-11)A low-noise transducer based on a fiber Fabry-Perot (FFP) cavity was used as a pickup for an acoustic guitar. A distributed feedback (DFB) laser was locked to a 25 MHz-wide resonance of the FFP cavity using the Pound-Drever-Hall ... -
Musical Instrument Recordings Made With a Fiber Fabry–Perot Cavity: Photonic Guitar Pickup
(2016-03-17)A 1 cm long, low-finesse fiber-optic cavity was used as a transducer for the vibrations of the soundboard of an acoustic guitar and of a violin. The reflected light is detected and then amplified and recorded using ... -
N-Heterocyclic Carbene and Thiol Micropatterns Enable the Selective Deposition and Transfer of Copper Films
(Royal Society of Chemistty, 2019-12-24)Microcontact printed patterns of N-heterocyclic carbenes (NHCs) and thiols were prepared on gold substrates and utilized as templates for the creation of metallic Cu structures using electroplating. The presence of the NHC ... -
Near Infrared Absorption Detection in Picolitre Liquid Volumes Using Fiber Loop Ring-Down Detection
(2016-03-07)Cavity ring-down spectroscopy is performed using a single-mode fibre loop as an optical cavity. The loop contains absorption cells for either liquids or gases, as well as an erbium-doped fibre amplifier. The fibre amplifier ... -
Neural Networks vs Gaussian Process Regression for Representing Potential Energy Surfaces: a Comparative Study of Fit Quality and Vibrational Spectrum Accuracy
(2018)For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent ... -
A New Collocation-Based Multi-Configuration Time-Dependent Hartree (MCTDH) Approach for Solving the Schrödinger Equation With a General Potential Energy Surface
(2018-01-08)We present a new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation required to compute (ro-)vibrational spectra, photodissociation cross sections, reaction ... -
Optical Fiber Sensing Based on Reflection Laser Spectroscopy
(2016-03-22)An overview on high-resolution and fast interrogation of optical-fiber sensors relying on laser reflection spectroscopy is given. Fiber Bragg-gratings (FBGs) and FBG resonators built in fibers of different types are used ... -
Perspective: Computing (ro-)Vibrational Spectra of Molecules With More Than Four Atoms
(2017-03-31)In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) ...