Faculty of Science | Te Kaupeka Pūtaiao
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Science: Journal Articles [1178]
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Science: Other [20]
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Science: Reports [109]
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Science: Research Data [4]
Datasets and other research data outputs
Recent submissions
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Hydrogen delocalization in an asymmetric biomolecule: The curious case of alpha-fenchol
(MDPI AG, 2022)Rotational microwave jet spectroscopy studies of the monoterpenol α-fenchol have so far failed to identify its second most stable torsional conformer, despite computational predictions that it is only very slightly higher ... -
Weather or not to go : the travel impact of nuisance flooding and heavy rain for disabled and older people
(2023)Transport systems are foundational, shaping the places that people can go, however, they are not equitable for everyone. Sea level rise and more intense rainfall are expected to create larger and more frequent floods as ... -
The association of temperament and character and body dissatisfaction in women with different levels of eating pathology
(2022)Recent research has investigated the association of personality with body dissatisfaction in women from the general population. Although general population samples provide a good overview, women vary in their level of ... -
Air travel and academia : understanding the perceived benefits and barriers to reducing air miles
(2023)Air travel is hugely damaging to the environment. It is also a common practice in the academic community. This study contributes an understanding of what drives air travel amongst academics, utilising the COM-B framework ... -
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 full-dimensional ... -
Computation and interpretation of molecular Omega intracules
(AIP Publishing, 2007)The Omega intracule is a three-dimensional 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 Long-Range and Non-Covalent 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 second-row hydrides and rare gas atoms are calculated using coupled-cluster ... -
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 lithium-doped benzene: A model for hydrogen storage materials
(AMER INST PHYSICS, 2015)Finite temperature quantum and anharmonic effects are studied in H2-Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined ... -
Compact expressions for spherically-averaged 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 "bright-state" models appropriate for analyzing fermi-coupled bands in molecular vibrational spectra?
(American Chemical Society (ACS), 2021)Bright-state models are often applied to "deperturb"Fermi-coupled bands in molecular vibrational spectra, in cases where a harmonically forbidden transition "borrows"intensity from an energetically nearby allowed transition. ... -
New atoms-in-molecules dispersion models for use in ab initio derived force fields
(AIP Publishing, 2021)Recently, substantial research efforts have gone into bridging the accuracy-efficiency gap between parameterized force field models and quantum chemical calculations by extracting molecule-specific 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 closed-shell 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 semi-global potential energy surfaces
(WILEY-BLACKWELL, 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 black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear ...
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