Browsing Department of Chemistry Faculty Publications by Title
Now showing items 83-99 of 99
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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 collocation to study the vibrational dynamics of molecules
(Elsevier, 2021-03-05)In this paper, I review collocation methods for solving the time-independent and the time-dependent Schroedinger equation. Unlike traditional variational methods, collocation methods do not require integrals and quadrature. ... -
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 ... -
A variational calculation of vibrational levels of vinyl radical
(AIP Publishing, 2020-05-29)We report the vibrational energy levels of vinyl radical (VR) that are computed with a Lanczos eigensolver and a contracted basis. Many of the levels of the two previous VR variational calculations differ significantly and ... -
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 ... -
Water-triggered spontaneous surface patterning in thin films of mexylaminotriazine molecular glasses
(RSC, 2015-04-08)Surface patterning that occurs spontaneously during the formation of a thin film is a powerful tool for controlling film morphology at the nanoscale level because it avoids the need for further processing. However, one ...