Trinity College Dublin

Junior Sophister

I teach a variety of course in Chemistry, Advanced Materials, Medicinal Chemistry and Chemistry with Molecular Modelling

CH3038 Chemisorption and Catalysis

This course teaches covers basic understanding of the concept of surface science. This includes: the characterisation of surfaces and methods of study in UHV. Understanding of consequences and mathematical use of isotherms. Definition of adsorption energy and experimental methods of determinations. Concept of STM and appreciation of what is being imaged. Changes in properties on adsorption and use of these to interpret change in chemical bonding in particular XPS/UPS, IR spectroscopy and work function. Ability to analyse data and determine information about adsorption modes. Overlayer determinations. Basic principles of catalysis and how this is related to surface science.

CH3067 Computational Molecular Quantum Chemistry

This course covers the underlying approximations and mathematics of Hartree-Fock based molecular calculations. Appreciation of the slater determinant wavefunction and if effect of the integral in forming the energy and normalisation. Derivation of 1 and 2 electron terms, and the total energy in spin restricted and unrestricted approaches. Linear Combination of Atomic Orbitals and the effect on the integral, basis sets and how the Roothan-Hall equations. Practically how to solve HF equation. Accuracy of the HF and its problems. Definition of correlation and its inclusion through Density Functional Theory. Concepts of LDA and GGA, self interaction error, DFT + U and hybrid DFT. Relationship between Hartree-Fock and Semi empirical approximations, extended Huckel and Huckel.

CH3065 Introduction of Fotran 90, 95 and 2003

The course provides and introduction to the new features of Fotran introduced in Fortran 90 and developed in Fortran 95 and Fortran 2003 etc.. This includes the free form input, changes in type definition, the concept and use of kind type for transferable code and derived types. New loop structures and conditions are explored as well as the structure and use of modules including generic functions, global storage / definition, module procedures, operator overloading etc. Following this the new array processing features and pointers are covered. Finally the new I/O features and an overview of the large number ion new intrinsic functions are discussed.

CH3030 Introduction Linux / Unix

This course provides a basic understanding of using the unix / linux operating system including basic structure, filesystems, file access and protection, text editing, searching and basic scripting Specific topics include a historical perspective of Unix, open source and Linux, accessing systems using telnet and ssh, filesystem structure and file names, file manipulation, file access and permission, searching for files, editing files (vi) and awk scripting.

CH3080 Physical Chemistry labs (computational)

This course provides an introduction to using molecular modelling to explore chemistry including thermochemistry, organic reactions, protein conformation, and DNA base pair interactions.

CH3080 Computational Chemistry Labs

This provide a grounding in theory and applications of molecular modelling to the area of chemistry. This includes optimisation, molecular dynamics and quantum chemical theory and applications including solid state defects, surfaces, chemical kinetics, inorganic transition metals clusters and organic stereochemistry.