Browsing by Author "Lane, Joseph R."
Now showing items 1-5 of 27
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Ab initio molecular dynamics investigation of beryllium complexes
(American Chemical Society, 2020)Structures of aqueous [Be(H₂O)₄]²⁺, its outer-sphere and inner-sphere complexes with F⁻, Cl⁻, and SO₄²⁻, and dinuclear complexes with a [Be₂(κ-OH)(κ-SO₄)]⁺ core have been studied through Car–Parrinello molecular dynamics ... -
Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole
(American Chemical Society, 2012)Vibrational spectra of vapor-phase dimethylamine (DMA) and pyrrole have been recorded in the 1000 to 13000 cm–1 region using long path conventional spectroscopy techniques. We have focused on the absolute intensities of ... -
Are bond critical points really critical for hydrogen bonding?
(American Chemical Society, 2013)Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a ... -
Calculated spectroscopy and atmospheric photodissociation of phosphoric acid
(American Chemical Society, 2010)Detection of phosphine (PH₃) gas in the upper troposphere suggests that the biogeochemical P cycle also includes an atmospheric component that consists of volatile phosphorus-containing molecules. A reasonable end product ... -
CCSDTQ optimized geometry of water dimer
(American Chemical Society, 2013)The equilibrium geometry of the lowest energy structure of water dimer [(H₂O)₂] has been investigated using coupled cluster theory. A hierarchy of conventional coupled cluster methods is utilized up to singles doubles ...
Co-authors for Joseph R. Lane
Supervised by Joseph R. Lane
Showing up to 5 theses - most recently added to Research Commons first.
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Novel sulfonamides for the treatment of breast and cervical cancers
(The University of Waikato, 2022)A series of novel sulfonamides were studied computationally to identify a potential mechanism of action for the treatment of breast and cervical cancers. Previous in vivo testing demonstrated varying degrees of effectiveness, ... -
A dynamic look into hydrogen bonding In proteins
(The University of Waikato, 2022)This thesis aims to highlight the importance of analysing the dynamic nature of hydrogen bonds and their temporal variation. We also evaluate whether distance alone can and should be used as the main estimator for hydrogen ... -
Studies on the metallacyclic chemistry of thiourea monoanion and dianion ligands; synthesis, structures and theoretical investigations
(The University of Waikato, 2020)This thesis presents studies on the metallacyclic chemistry of thiourea dianion and monoanion ligands. The versatility of thioureas and their relatives (thiosemicarbazones and selenoureas) has been attributed to the ... -
Theoretical study of electronic absorption spectra and photodissociation dynamics of atmospherically relevant molecules
(The University of Waikato, 2019)The absorption of solar radiation by atmospheric species and the corresponding photoinduced processes, define the chemistry of a planet's atmosphere. While many of these photoinduced processes and their effects are well- ... -
An investigation of beryllium coordination chemistry using electrospray ionisation mass spectrometry
(The University of Waikato, 2018)The electrospray ionisation mass spectrometric behaviour of various complexes of beryllium have been investigated in this thesis. These beryllium complexes were prepared in situ on a small scale by preparing appropriate ...
