Department of Chemistry Faculty Publications
Recent Submissions
-
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 ... -
Electric Field-Induced Nano-Scale Surface Patterning in Mexylaminotriazine-Functionalized Molecular Glass Derivatives
(American Chemical Society, 2016-05-17)Nanoscale surface patterns were observed in thin films of mexylaminotriazine-functionalized glasses containing polar groups upon the application of an electric field at temperatures over their glass transition temperatures ... -
Flow Injection Single Particle Inductively Coupled Plasma Mass Spectrometry: An Original Simple Approach for the Characterization of Metal-Based Nanoparticles
(American Chemical Society, 2016-09-29)In recent years, single-particle inductively coupled plasma mass spectrometry (spICPMS) has emerged as a reliable tool that can both count metal-containing nanoparticles and measure their mass, thereby allowing sizing if ... -
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 ... -
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 ... -
The He2 - OCS complex: comparison between theory and
(2017-10-31)OCS is an ideal probe for quantum solvation effects in cold helium clusters. He2-OCS is the “second step” in going from a single OCS molecule to a large doped superfluid helium cluster. Here assignment of the spectrum ... -
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 ... -
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 ... -
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 ... -
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 ... -
Electrochemistry, Electrocatalysis and Materials Science of Bulk Pt and Nanoscopic Pt, PtNi, PtCo, and Ni(OH)2 Materials: Preparation, Characterization, Catalytic Activity and Corrosion Behaviour
Research on the degradation of platinum (Pt) and nickel (Ni) materials is of high importance to the fuel cell and electrolyser technologies, because their degradation translates into irreversible materials loss and ... -
Reducing the Cost of Using Collocation to Compute Vibrational Energy Levels: Results for CH2NH
(2017-07-31)In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods ... -
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 ... -
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 ... -
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) ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ...
RSS 1.0