Symposium Programme

10:25 – Dr Hans Senn
Welcome and announcements
10:30 – Prof Fred Manby, University of Bristol [K1]
Quantum mechanics of light-matter and system-bath interactions in photosynthesis
11:20 – Paul Murphy, Heriot-Watt University [C1]
Development of spin-orbit coupling for stochastic configuration interaction techniques
11:40 – Dr Benjamin D. Goddard, University of Edinburgh [C2]
Photo-dissociation: Mathematics meets quantum chemistry
12:00 – Dr Maria Tudorovskaya, University of Edinburgh [C3]
Time-resolved photoionization and high-harmonic generation by cyclohexadiene

12:20–13:30 – Lunch (Atrium, Wolfson Medical School Building )

13:30 – Dr Ben Hourahine, University of Strathclyde [C4]
DFTB+ goes open source
13:50 – Paul Rapp, University of Strathclyde [C5]
Competitive adsorption for clean air applications
14:10 – Dr David McKay, University of St Andrews [C6]
Investigating the hydration of inner Earth minerals through ab initio random structure searching and solid-state NMR spectroscopy
14:30 – Pattama Wapeesittipan, University of Edinburgh [C7]
Millisecond protein dynamics does not control catalysis in Cyclophilin A – evidence from molecular dynamics simulations
14:50 – Dr Zied Hosni, University of Glasgow [C8]
Development of a novel computational method to identify key residues in protein structures

15:10–15:30 – Tea & coffee (Conference Room (Room A4-41a))

15:30 – Dr Fernanda Duarte, University of Edinburgh [C9]
Molecular recognition and solvent effect in asymmetric counteranion catalysis
15:50 – Renan Zorzatto, University of Strathclyde [C10]
Iridium(I) complexes bearing chelating NHC/phosphine ligands: Synthesis and application in HIE processes
16:10 – Rebecca M. Nicolson, University of Edinburgh [C11]
Understanding rhodium solvent extraction: A mode of action study
16:30 – Maicon Delarmelina, University of St Andrews [C12]
Carboxylation mechanism of alkylboronates with CO₂ catalysed by [Ni(NHC)(allyl)Cl] complexes: A DFT study