Department of Chemistry Faculty Publications
Recent Submissions
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17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
(Elsevier BV, 2019-10-01)This review describes the latest developments in the field of 17O NMR spectroscopy of organic and biological molecules both in aqueous solution and in the solid state. In the first part of the review, a general theoretical ... -
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 ... -
Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
(2018)Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the ... -
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 ... -
Fac vs Mer Selection in Octahedral Complexes of the N‑Benzyl- Substituted Triazolylpyridine Diad with Labile Metal Ions (Zinc(II), Iron(II), and Nickel(II))
(American Chemical Society, 2018-02-08)Pseudo-octahedral complexes built on chelating ligands offer valuable isomeric properties such as the formation of fac vs mer isomers, and lambda vs delta enantiomers. This article discusses factors guiding the fac vs mer ... -
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 ... -
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 ... -
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 ... -
Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum
(2018-03-01)A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ ... -
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 ... -
Redundant Coordinates in Quantum Mechanics
(2018)We present a kinetic energy operator and inner product that can be used to solve the Schroedinger equation in redundant coordinates. The goal is to develop equations and a computational procedure that can be used with N ... -
Enantioselective Rhodium-Catalyzed Allylic Alkylation of β,γ-Unsaturated α-Amino Nitriles: Synthetic Homoenolate Equivalents
(2019-04-07)An enantioselective rhodium-catalyzed allylic alkylation of β,γ-unsaturated α-amino nitriles is described. This protocol provides a novel approach for the construction of β-stereogenic carbonyl derivatives via the catalytic ... -
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 Experiment
(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 of ... -
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 ...
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