Browsing Department of Chemistry Faculty Publications by Title
Now showing items 66-85 of 86
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Single-Mode Fiber Refractive Index Sensor Based on Core-Offset Attenuators
(2016-03-18)Mach-Zehnder and Michelson interferometers using core-offset attenuators were demonstrated. As the relative offset direction of the two attenuators in the Mach-Zehnder interferometer can significantly affect the extinction ... -
Spatial Coating Inhomogeneity of Highly Reflective Mirrors Determined by Cavity Ringdown Measurements
(2016-03-02)The inhomogeneity of high-reflectivity mirror coatings is a potential error source in the application of the cavity ringdown technique. Here, the ringdown times for different transverse modes were recorded. Together with ... -
State-Selective Photodissociation Dynamics of Formaldehyde: Near Threshold Studies of the H+HCO Product Channel
(2016-03-22)The laser-induced photodissociation of formaldehyde in the wavelength range 309<λ<330nm 309<λ<330nm has been investigated using H (Rydberg) atom photofragment translational spectroscopy. Photolysis wavelengths corresponding ... -
Structural, Optical, Electrochemical and Photovoltaic Studies of Spider Web like Silver Indium Diselenide Quantum dots Synthesized by Ligand Mediated Colloidal Sol-gel Approach
(Elsevier, 2017-08-04)Silver indium diselenide quantum dots were successively synthesized by colloidal sol-gel method by chelating with organic ligand oleylamine (OLA). The particle size was studied by transmission electron microscopy (TEM) and ... -
Surface relief grating growth in thin films of mexylaminotriazinefunctionalized glass-forming azobenzene derivatives
(RSC, 2015-09-14)Azobenzene-containing materials exhibit various photomechanical properties, including the formation of surface relief gratings (SRG) when irradiated with two interfering laser beams. In a recent study, a novel glass-forming ... -
Systematically Expanding Nondirect Product Bases Within the Pruned Multi-Configuration ime-dependent Hartree (MCTDH) Method: A Comparison With Multi-Layer MCTDH
(2017-05-21)We propose a pruned multi-configuration time-dependent Hartree (MCTDH) method with systematically expanding nondirect product bases and use it to solve the time-independent Schrödinger equation. No pre-determined pruning ... -
Three-Wavelength Tm3+:ZBLAN Fiber Laser and its Applications in Water Detection
(2016-02-25)We demonstrate a three-wavelength Tm3+:ZBLAN fiber laser emitting simultaneously at 1460 nm, 1503 nm, and 1873 nm and its application in single-pass absorption measurements for detecting and quantifying water concentration ... -
Time-Resolved Photoacoustic Spectroscopy Using Fiber Bragg Grating Acoustic Transducers
(2016-03-22)An acoustic transducer based on a fiber Bragg grating (FBG) is presented and characterized for use in time-resolved laser-induced photoacoustic spectroscopy (PAS) on solid samples. The photoacoustic wave was generated by ... -
Transparent Omniphobic Coating with Glass-Like Wear Resistance and Polymer-Like Bendability
(Wiley, 2019-07-02)Transparent omniphobic or anti-smudge coatings with glass-like wear resistance and polymer-like bendability have many potential applications but there are no reports of such materials. We Report herein a molecular composite ... -
Using an Expanding Nondirect Product Harmonic Basis with an Iterative Eigensolver to compute Vibrational Energy Levels with as Many as Seven Atoms
(2016-08-16)We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a seven-atom molecule) with convergence errors less than 0.01 cm−1. This is done by beginning with a small ... -
Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene
(2017-02-10)We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix ... -
Using Collocation and a Hierarchical Basis to Solve the Vibrational Schrödinger Equation
(2019)We show that it is possible to compute vibrational energy levels of polyatomic molecules with a collocation method and a basis of products of one-dimensional harmonic oscillator functions pruned so that it does not include ... -
Using Monomer Vibrational Wavefunctions as Contracted Basis Functions to Compute Rovibrational Levels of an H2O-Atom Complex in Full Dimensionality
(2017-03-31)In this paper, we present new ideas for computing rovibrational energy levels of molecules composed of two components and apply them to H2O–Cl−. When both components are themselves molecules, Euler angles that specify their ... -
Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
(2017)We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio flexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ... -
Using Multi-Dimensional Smolyak Interpolation to Make a Sum-of-Products-Potential
(2015-07-27)We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations ... -
Using Quadrature and an Iterative Eigensolver to Compute Fine-Structure Ro-Vibrational Levels of Van der Waals Complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He
(2019)We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were ... -
Using Rectangular Collocation with Finite Difference Derivatives to Solve Electronic Schrödinger Equation
(2018)We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effective approach for solving the electronic ... -
The Vibration-Rotation-Tunneling Levels of N2–H2O and N2–D2O
(2015-03-30)In this paper, we report vibration-rotation-tunneling levels of the van der Waals clusters N2–H2O and N2–D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are ... -
Vibrational Spectra of Halide-Water Dimers: Insights on Ion Hydration from Full-Dimensional Quantum Calculations on Many-Body Potential Energy Surfaces
(2017-12-30)Full-dimensional vibrational spectra are calculated for both X (H2O) and X (D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential ... -
Visual Observation of Redistribution and Dissolution of Palladium During the Suzuki–Miyaura Reaction
(2016-03-21)Now you see it, now you don't: A specially designed reactor that heats only a small area of Pd foil during a Suzuki-Miyaura coupling permits observation of the surface changes during the reaction. Dissolution of Pd occurs ...