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Research Zernike (ZIAM) Theoretical Chemistry

Group Meetings

Date Speaker Subject Time Room
September 23

Albert Thie

Practical application of statistical learning theory

13:00

Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4

September 9

Martin Blaško

DFT Modeling of Cross-Linked Polyethylene: Gold Atoms as an Intermolecular “glue”

13:00

Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4

July 22

Dr. Kiana Moghaddam

Albert Thie

On the mechanism of the BODIPY-Motor structure

Adding Modelling tools to PySurf

13:00

https://meet.google.com/crq-apme-ewf

July 15 Rubí Zarmiento

Solvent Effects on the Absorption Spectrum of Betaine Chromophores Using a New QM/MM Package: GIFS

13:00

https://meet.google.com/crq-apme-ewf

July 8

Dr. Aleksandra Kiuberis

Calculation and uncertainty evaluation of the P,T - odd enhancement factors of polyatomic molecules

13:00

https://meet.google.com/crq-apme-ewf

July 1

Yangyang Guo

Ionisation potentials and electron affinity of oganesson with relativistic coupled-cluster method

13:00

https://meet.google.com/crq-apme-ewf

June 24 Gianni Pacella

Theoretical study on a merocyanine metastable-state photoacid

13:00

https://meet.google.com/crq-apme-ewf

June 17

Panagiotis Kelefiotis Stratidakis

An in vivo approach on how the current Parkinson's disease treatment can affect the TDC activity in the small intestine

13:00

https://meet.google.com/crq-apme-ewf

June 10 Edison Salazar

Implementation of Fewest-Switches Surface Hopping (FSSH) Method and Tully Models in PySurf

13:00

https://meet.google.com/crq-apme-ewf

June 03 Albert Thie

Adding Modelling tools to PySurf

13:00

https://meet.google.com/crq-apme-ewf

May 27

Anouk Volker

Calculations on Parity Violation in Metal acetylacetonates

13:00

https://meet.google.com/crq-apme-ewf

May 20 Cees de Boer

Investigation of Chiral Induced Spin Selectivity

13:00

https://meet.google.com/crq-apme-ewf

May 6 Yuly Chamorro

Symmetric top molecules for fundamental physics: Effective electric field in BaCH3 and YbCH3 molecules

13:00

https://meet.google.com/crq-apme-ewf

April 29

Kathir Kanagarajan

Nonorthogonal configuration interaction beyond the gas phase

13:00

https://meet.google.com/crq-apme-ewf

April 22 Rubí Zarmiento

Modelling Spectral Properties of Chromophores by QM/MM Methods: An Introduction to GIFS

13:00

https://meet.google.com/crq-apme-ewf

April 15

Martjin Reitsma

Developing 5z basis sets for the p-block elements

13:00

https://meet.google.com/crq-apme-ewf

April 8 Goran Giudetti

Modeling the inhibition of SARS-CoV-2 Main Protease with QM/MM Methods

15:00

https://meet.google.com/crq-apme-ewf

April 1

Jaymee Coonjobeeharry

Alice Van Haeften

Quantum Molecular Dynamics for Bioluminescence and DNA

Using quantum dynamics to simulate a charge transfer from a dye molecule to a semiconductor

13:00

https://meet.google.com/vsm-vxmu-ztn

March 25 Dr. Eryn Spinlove

The Tully Test: From 1D to Multidimensional Model Systems for Dynamics Testing

13:00

https://meet.google.com/vsm-vxmu-ztn

March 18

Nanna Kerlauge

Observational search for variation of fundamental constants

13:00

https://meet.google.com/vsm-vxmu-ztn

March 11

Sivasudhan Rathnachalam

Excited state force field parametrization with Q-Force

13:00

https://meet.google.com/vsm-vxmu-ztn

March 4

Nanna Kerlauge

Observational search for variation of fundamental constants

13:00

https://meet.google.com/vsm-vxmu-ztn

February 25

Aleksandra Kiuberis

Theoretical study of Radium Monofluoride properties

13:00

https://meet.google.com/oxk-iznu-oyx

February 18

Raphaël Crosa-Rossa

Coupled Cluster calculations of the Electron Affinity and Ionization Potential of Polonium

13:00

https://meet.google.com/oxk-iznu-oyx

February 11

Dr. Maximilian Menger

Born-Oppenheimer MD in complex environment

13:00

https://meet.google.com/oxk-iznu-oyx

February 4 Benedito Raul

Excited State Dynamics and Exciton Diffusion in Triphenylamine-based Push-Pull Molecule

13:00

https://meet.google.com/oxk-iznu-oyx

January 28 Reena Sen

(1) Theoretical investigation of the photochromic properties of a new class of diarylethenes and (2) the EFP-ADC method

13:00

https://meet.google.com/oxk-iznu-oyx

January 14

Pi Haase

Yangyang Guo

Edison Salazar

In the search for the electric dipole moment of the electron: Theoretical investigations of BaF

High accuracy predictions of electron affinity of astatine with coupled-cluster approach

Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-flip TDDFT

13:00

https://meet.google.com/oxk-iznu-oyx

Last modified:21 September 2021 3.07 p.m.