Physical Chemistry Division present
PhysChem Webinar Series - 6
We welcome you to the 6th PhysChem webinar series, to be held on Wednesday 9th September at 1 pm AEST.
1:00 - 1:30: Talk "Peak and you shall find. Locating transition states from above” Dr Terri Field-Theodore, Tianjin University (abstract below)
1:30 - 2:00: A series of two-minute research talks, presented by Australian student and early career researchers
2:00 - 2:30: Break-out sessions in pre-organised breakout rooms, focused on diving deeper into two-minute research talks through follow-up questions.
"Peak and you shall find. Locating transition states from above”
Dr Terri Field-Theodore, Tianjin University
A new robust surface-walking algorithm for locating transition states is presented: “ALTRUISM” (Alpine Trust-region Image Surface Method). The general framework of Helgaker’s TRIM model has been extended to investigate higher-order stationary points, where the Hessian has more than one negative eigenvalue. The main feature of ALTRUISM is that it is able to walk downhill from higher-order stationary points to reliably find transition states and minimum-energy pathways. A testament to the power of this new method is its ability to identify multiple reaction pathways from a single initial configuration, and connect a reactant and product without determining an initial guess.
Free for RACI and reciprocal society members - (Reciprocal society members - Contact email@example.com to register)
$10 for Non-Members
If you are not a RACI but would like to join (from $25 for student members), please click here for more information.
How to Connect
The Zoom link will be emailed to you closer to the event date.
For further information, please contact Event Organiser Laura McKemmish
If you are not an RACI Member, or do not have an RACI account, you will need to create one in the sign in area to register for this event.