Science: Journal Articles: Recent submissions
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The structure of Histagged Geobacillus stearothermophilus purine nucleoside phosphorylase reveals a `spanner in the works'
(International Union of Crystallography (IUCr), 2022)The 1.72 Å resolution structure of purine nucleoside phosphorylase from Geobacillus stearothermophilus, a thermostable protein of potential interest for the biocatalytic synthesis of antiviral nucleoside compounds, is ... 
Hydrogen delocalization in an asymmetric biomolecule: The curious case of alphafenchol
(MDPI AG, 2022)Rotational microwave jet spectroscopy studies of the monoterpenol αfenchol have so far failed to identify its second most stable torsional conformer, despite computational predictions that it is only very slightly higher ... 
Interpolated potential energy surfaces: How accurate do the second derivatives have to be?
(AIP Publishing, 2005)A global potential energy surface for the water dimer is constructed using the modified Shepard interpolation scheme of Collins et al. According to this interpolation scheme, the energy at an arbitrary geometry is expressed ... 
A classical trajectory study of the photodissociation of T1 acetaldehyde: The transition from impulsive to statistical dynamics
(AIP Publishing, 2006)Previous experimental and theoretical studies of the radical dissociation channel of T1 acetaldehyde show conflicting behavior in the HCO and CH3 product distributions. To resolve these conflicts, a fulldimensional ... 
Computation and interpretation of molecular Omega intracules
(AIP Publishing, 2007)The Omega intracule is a threedimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule ... 
Intracule Functional Models II. Analytically integrable kernels
(AIP Publishing, 2007)We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we ... 
A Systematic CCSD(T) Study of LongRange and NonCovalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms
(American Chemical Society (ACS), 2009)Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first  and secondrow hydrides and rare gas atoms are calculated using coupledcluster ... 
Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions
(AMER CHEMICAL SOC, 2016)A new strategy for preparation of robust multifunctional low nanometer thickness monolayers on carbon substrates is presented. Beginning with protected aryldiazonium salts, sparse monolayers of ethynyl, amino, and ... 
Path integral Monte Carlo simulations of H2 adsorbed to lithiumdoped benzene: A model for hydrogen storage materials
(AMER INST PHYSICS, 2015)Finite temperature quantum and anharmonic effects are studied in H2Li+benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined ... 
Compact expressions for sphericallyaveraged position and momentum densities
(AIP Publishing, 2009)Compact expressions for spherically averaged position and momentum density integrals are given in terms of spherical Bessel functions (jn) and modified spherical Bessel functions (in), respectively. All integrals required ... 
A Hierarchy of Static Correlation Models
(AMER CHEMICAL SOC, 2013)It is commonly accepted in the scientific literature that the static correlation energy, Estat, of a system can be defined as the exact correlation energy of its valence electrons in a minimal basis. Unfortunately, the ... 
Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies
(AMER CHEMICAL SOC, 2014)Static correlation energies (Estat) are calculated in a range of basis sets for a chemically diverse collection of atoms and molecules. The reliability of a basis set in capturing Estat is assessed according to the following: ... 
Are "brightstate" models appropriate for analyzing fermicoupled bands in molecular vibrational spectra?
(American Chemical Society (ACS), 2021)Brightstate models are often applied to "deperturb"Fermicoupled bands in molecular vibrational spectra, in cases where a harmonically forbidden transition "borrows"intensity from an energetically nearby allowed transition. ... 
New atomsinmolecules dispersion models for use in ab initio derived force fields
(AIP Publishing, 2021)Recently, substantial research efforts have gone into bridging the accuracyefficiency gap between parameterized force field models and quantum chemical calculations by extracting moleculespecific force fields directly ... 
Cyclopropenium Cations Break the Rules of Attraction to FormClosely Bound Dimers
(AMER CHEMICAL SOC, 2015)The crystal structures of tris(ethylmethylamino)cyclopropenium chloride and tris(diethylamino)cyclopropenium iodide reveal the presence of closely bound dicationic dimers formed from two closedshell monomer units. The ... 
Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models
(AMER CHEMICAL SOC, 2015)Simulating accurate infrared spectra is a longstanding problem in computational quantum chemistry. Linearly scaling harmonic frequencies to better match experimental data is a popular way of approximating anharmonic effects ... 
The PyPES library of high quality semiglobal potential energy surfaces
(WILEYBLACKWELL, 2015)In this article, we present a Python‐based library of high quality semi‐global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application ... 
An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates
(AMER INST PHYSICS, 2019)In this paper, we outline a general, scalable, and blackbox approach for calculating highorder strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear ... 
PyVCI: A flexible opensource code for calculating accurate molecular infrared spectra
(ELSEVIER SCIENCE BV, 2016)The PyVCI program package is a general purpose opensource code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic ... 
Coupled cluster calculations provide a onetoone mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine
(Wiley, 2017)© 2017 Wiley Periodicals, Inc. All transitions in the experimentally designated and numbered Q, B, and N bands ( < 4.8 eV) of the electronic absorption spectrum of zinc phthalocyanine (ZnPc) are assigned on the basis of ...