Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers. Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal st ....Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers. Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal structures. It will achieve this by a substantial enhancement of our novel visualization tools, by improving upon current approaches to the analysis of theoretical and experimental crystalline electron distributions for molecular materials, and by ensuring the widespread availability of resulting software to all researchers.Read moreRead less
Nonlinear optical properties of molecular crystals: An innovative approach to their determination using high-resolution X-ray diffraction data. This project will make a novel contribution towards the creation and optimisation of new optically-active materials, an objective central to future photon science and information technology. By developing and implementing innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, we wil ....Nonlinear optical properties of molecular crystals: An innovative approach to their determination using high-resolution X-ray diffraction data. This project will make a novel contribution towards the creation and optimisation of new optically-active materials, an objective central to future photon science and information technology. By developing and implementing innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, we will obtain in-crystal estimates of the electronic part of molecular (hyper)polarisabilities and related bulk susceptibilities, for crystals of selected important organic nonlinear optical (NLO) materials. The program will exploit advances in CCD technology for X-ray data collection, procedures for electron density and wavefunction fitting, and analysis of molecular dynamics in crystals.Read moreRead less
Better Batteries via Controlling the Properties of Electrolytic Manganese Dioxide. Physical properties of electrolytic manganese dioxide (EMD) such as crystal structure, morphology and electrochemical characteristics determine its usefulness in alkaline batteries. However, the relationship between these parameters is not well understood. This APAI project will attempt to address these shortcomings in the current understanding of the production process by focussing on the relationships between fu ....Better Batteries via Controlling the Properties of Electrolytic Manganese Dioxide. Physical properties of electrolytic manganese dioxide (EMD) such as crystal structure, morphology and electrochemical characteristics determine its usefulness in alkaline batteries. However, the relationship between these parameters is not well understood. This APAI project will attempt to address these shortcomings in the current understanding of the production process by focussing on the relationships between fundamental physical, chemical and electrochemical properties of EMD. The results will be of benefit in optimising the process and ensuring that EMD with superior performance can be consistently produced.Read moreRead less
Operating Mechanisms and Dynamics of Molecular Motors. This project will enhance the nation's expertise in nanotechnology which is emerging as an important enabling technology for the creation of sophisticated novel materials. It is in the national interest to be at the forefront of this field because of its great potential for economic advantage such as the creation of new valued-added export industries based on "bottom-up" fabrication.
Electrostatic complementarity: A unifying principle in molecular crystal structures. Many technological advances are underpinned by the development of crystalline materials with desired physical properties. By exploring and quantifying the concept of 'electrostatic complementarity' in crystal packing, the project will give researchers access to a powerful suite of tools to assist in the greater understanding of intermolecular interactions.
The formation of negative ions and neutrals in the gas phase. Structure, reactivity and mechanism. Mass spectrometry is an analytical technique used to provide information concerning the structure of a chemical compound: it is particularly useful when dealing with small amounts of biologically important molecules. It is also a facility in which charged species can be converted into transient neutrals. This project will (i) produce information about negative ion fragmentations in order to extend ....The formation of negative ions and neutrals in the gas phase. Structure, reactivity and mechanism. Mass spectrometry is an analytical technique used to provide information concerning the structure of a chemical compound: it is particularly useful when dealing with small amounts of biologically important molecules. It is also a facility in which charged species can be converted into transient neutrals. This project will (i) produce information about negative ion fragmentations in order to extend the applicability of analytical negative-ion mass spectrometry, (ii) form neutral molecules and related species which are found in stellar dust clouds and investigate their chemistry, and (iii) train graduates in ion chemistry to the highest international standards.Read moreRead less
Cumulenes and Heterocumulenes - Stellar Molecules and New Materials. This project involves the formation and characterisation of transient neutrals (formed in the mass spectrometer by neutralisation of charged precursor ions) which are either found in stellar dust clouds, or related molecules which may be either potential stellar molecules or have importance in the development of new materials. This work may lead to a better understanding of how biomolecules are formed in interstellar environs. ....Cumulenes and Heterocumulenes - Stellar Molecules and New Materials. This project involves the formation and characterisation of transient neutrals (formed in the mass spectrometer by neutralisation of charged precursor ions) which are either found in stellar dust clouds, or related molecules which may be either potential stellar molecules or have importance in the development of new materials. This work may lead to a better understanding of how biomolecules are formed in interstellar environs. The Adelaide and Berlin groups are internationally known, already with ongoing collaboration. This application seeks to extend the scope of this world-class research, and to train the premier graduate students in astrochemistry.Read moreRead less
Negative ion mass spectrometry: fundamental studies and applied applications. We seek to:
(i) establish negative ion mass spectrometry as an analytical tool for the sequencing of proteins and to probe the structures of active peptide Ca2+ calmodulin complexes which, for example, inhibit the formation of NO from nitric oxide synthases. Controlling the concentration of nitric oxide may assist with the treatment of inflammatory and cardiac diseases, stroke and diseases of the central nervous syst ....Negative ion mass spectrometry: fundamental studies and applied applications. We seek to:
(i) establish negative ion mass spectrometry as an analytical tool for the sequencing of proteins and to probe the structures of active peptide Ca2+ calmodulin complexes which, for example, inhibit the formation of NO from nitric oxide synthases. Controlling the concentration of nitric oxide may assist with the treatment of inflammatory and cardiac diseases, stroke and diseases of the central nervous system.
(ii) to study the possibility of the formation of biological molecules of life in interstellar regions
(iii) to train graduate students to international standards in the chemistry of proteomics.Read moreRead less
Host-guest interactions in the solid state: models for an enhanced understanding of supramolecular chemistry. Molecular aggregates involving host and guest molecules underpin the design and development of functional materials in areas as diverse as catalysis, targeted drug delivery and gas storage. Project outcomes will facilitate the rationalisation and prediction of their properties and inspire future development of these important materials.
Taming carbon dioxide: Molecular interactions in the solid state. This project aims to investigate what features of host-guest systems are needed to encapsulate carbon dioxide in the solid state, particularly organic interactions guided by solid state observations. Technologies that reduce and manipulate atmospheric carbon dioxide will rely on understanding the intermolecular interactions between volatile molecules and designed substrates. This project will use structural chemistry, accurate X-r ....Taming carbon dioxide: Molecular interactions in the solid state. This project aims to investigate what features of host-guest systems are needed to encapsulate carbon dioxide in the solid state, particularly organic interactions guided by solid state observations. Technologies that reduce and manipulate atmospheric carbon dioxide will rely on understanding the intermolecular interactions between volatile molecules and designed substrates. This project will use structural chemistry, accurate X-ray diffraction data, complementary neutron diffraction experiments, quantum chemical calculations and computer graphics. These observations are expected to guide the synthesis of more efficient hosts.Read moreRead less