Department of Chemistry Faculty Publications

Flow Injection Single Particle Inductively Coupled Plasma Mass Spectrometry: An Original Simple Approach for the Characterization of Metal-Based Nanoparticles

Lamsal, Ram P.; Jerkiewicz, Gregory; Beauchemin, Diane (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

Avila, Gustavo; Carrington, Tucker (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

Avila, Gustavo; Carrington, Tucker (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

Oliaee, J. Norooz; Moazzen-Ahmadi, N.; McKellar, A.R.W.; Wang, Xiao-Gang; Carrington, Tucker (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

Wang, Xiao-Gang; Carrington, Tucker (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

Brown, James (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

Wang, Xiao-Gang; Carrington, Tucker; Bajaj, Pushp; Paesani, Francesco (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

Avila, Gustavo; Carrington, Tucker (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

Tahmasebi, Sadaf

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

Avila, Gustavo; Carrington, Tucker (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

Wodraszka, Robert; Carrington, Tucker (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

Thomas, Phillip S.; Carrington, Tucker (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

Carrington, Tucker (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

Wang, Xiao-Gang; Carrington, Tucker (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 ...