Australian National UniversityQuantum Chemistry at ANU

Computational Chemistry Group Meetings

Date Speaker Caterer Title
28 DecNew Year
21 DecChristmas
14 DecPatrick EttenhuberRikaExtending the application range of quantum chemical calculations
07 DecNo group meeting
30 NovRichard WongSimonHalogen bond based catalysis
23 NovNo group meeting
16 NovSimon MGiuseppeA simple recipe for effective core potential integrals
09 NovGiuseppeRoger(A hopefully gentle introduction to the) efficient computation of three-electron integrals
02 NovRikaAnnekeTowards ab initio NMR calculations for large systems
26 OctAnneke/SamElaafSpherical gaussian functions in QMC calculations
19 OctNo group meeting
12 OctCatherineMegan(1) Upconversion for solar cells (2) Spiropyran-merocyanine interconversion
05 OctLabour Day
28 SepFamily & Community Day
21 SepMeganIsaA tale of three structures: the crystal structures of P-glycoprotein at 3.8 Å
14 SepIsaBenReshuffling mechanism of thiuram disulfide containing polymers
07 SepBenLeesa(end of term) Stereocontrol: The holy grail of radical polymerization
31 AugLeesaNaomiPulsed laser polymerization and the problem with indium triflate
24 AugNo group meeting
17 AugNo group meeting
10 AugNaomiCalebPredicting pKa – beyond small, rigid molecules
03 AugCalebPeterSelf-consistent DFT
27 JulyPeterSinaEffective core potentials
20 JulySinaNandhithaThe Schrödinger Equation: A brief note on explicitly correlated methods
13 JulyNandhithaAndrewMultidrug resistance: Molecular dynamics studies of ligand recognition by P-glycoprotein
06 JulyAndrewRichmondMultipole Austerity: How to be economical with your interactions
29 JunRichmondDavidsCopper catalyzed aerobic oxidative cleavage of C-C bonds
22 JunDavidsCharlotteElectron correlation on low-density 3D spheres
15 JunCharlotteMick(end of term) The dissipation function in non-equilibrium statistical mechanics
08 JunQueen's Birthday
01 JunHonours practice talks
25 MayMickEllenPotential energy surfaces for the dynamics of H2 in porous crystalline materials
18 MayEllenElaaf(mid-term) Statistical and quantum mechanical methods for modelling molecular ensembles
11 MayElaafTitouMechanistic implications of the f420h2 protonation state on the ddn holoenzyme
04 MayTitouCharlotteRun-Q.M.C in a nutshell
27 AprCharlotteJiaAsymmetric bias in data from demonstrating the fluctuation theorem
20 AprJiaGiuseppeMixed Gaussian-Ramp basis sets
14 AprJohn HerbertBenMolecular fragmentation methods that work
13 AprGiuseppe(mid-term) Single-determinant theory of electronic excited states
06 AprEaster Monday
30 MarNo group meeting
23 MarBenStephenAre distonic radical-cation interactions undermining stereocontrol?
16 MarNo group meeting
09 MarCanberra Day
02 MarStephenTerryNonequilibrium dynamics and Transition State Theory
25 FebMartin KauppLocal hybrids: a new class of DFT exchange-correlation functionals
23 FebCaleb (Ben)AndrewChemistry in 1D 11 months later (phonons)
16 FebAndrewRichardWhen MOM plays with DIIS
09 FebRichardNaomiFTIR 'Dark Matter'
02 FebNaomiCalebComputational investigations of electric field effects on Diels-Alder reactions
26 JanAustralia Day
19 JanTerryMickThermal simulations of silicon surfaces: It's expensive
12 JanNo group meeting
05 JanNo group meeting