Department of Chemistry Faculty Publications
Recent Submissions

17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
(Elsevier BV, 20191001)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 CCpol8sf ab initio ﬂexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ... 
FullDimensional Calculations of Rovibrational Levels of FiveAtom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
(2018)Quantum mechanical calculations of rovibrational 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, 20180208)Pseudooctahedral 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 StuttgartNew York, 20180424)The recognition of noncanonical 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 CollocationBased MultiConﬁguration TimeDependent Hartree (MCTDH) Approach for Solving the Schrödinger Equation With a General Potential Energy Surface
(20180108)We present a new collocationbased multiconﬁguration timedependent Hartree (MCTDH) approach for solving the Schrödinger equation required to compute (ro)vibrational spectra, photodissociation cross sections, reaction ... 
Iterative Methods for Computing Vibrational Spectra
(20171221)I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrixvector products. A directproduct basis can ... 
Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum
(20180301)A new, highly accurate ab initio groundstate intermolecular potentialenergy surface (IPES) for the CON2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s augccpVQZ ... 
Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene
(20170210)We use a direct product basis, basis vectors computed by evaluating matrixvector 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 RhodiumCatalyzed Allylic Alkylation of β,γUnsaturated αAmino Nitriles: Synthetic Homoenolate Equivalents
(20190407)An enantioselective rhodiumcatalyzed allylic alkylation of β,γunsaturated αamino nitriles is described. This protocol provides a novel approach for the construction of βstereogenic carbonyl derivatives via the catalytic ... 
Computing Vibration–RotationTunnelling Levels of HOD Dimer
(2017)Using an accurate 6D water dimer potential energy surface, we compute vibrationrotation tunnelling levels of HOD dimer, by assuming that the two monomers are rigid. HOD dimer has two isomers, a Dbonded isomer and an ... 
Electric FieldInduced NanoScale Surface Patterning in MexylaminotriazineFunctionalized Molecular Glass Derivatives
(American Chemical Society, 20160517)Nanoscale surface patterns were observed in thin films of mexylaminotriazinefunctionalized 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 MetalBased Nanoparticles
(American Chemical Society, 20160929)In recent years, singleparticle inductively coupled plasma mass spectrometry (spICPMS) has emerged as a reliable tool that can both count metalcontaining nanoparticles and measure their mass, thereby allowing sizing if ... 
Using MultiDimensional Smolyak Interpolation to Make a SumofProductsPotential
(20150727)We propose a new method for obtaining potential energy surfaces in sumofproducts (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations ... 
A MultiDimensional Smolyak Collocation Method in Curvilinear Coordinates for Computing Vibrational Spectra
(20151202)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
(20171031)OCS is an ideal probe for quantum solvation effects in cold helium clusters. He2OCS 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 VibrationRotationTunneling Levels of N2–H2O and N2–D2O
(20150330)In this paper, we report vibrationrotationtunneling 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
(20160816)We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a sevenatom molecule) with convergence errors less than 0.01 cm−1. This is done by beginning with a small ...