Group Meetings
| Date | Speaker | Subject | Time | Room |
|---|---|---|---|---|
|
May 23 - 25 |
Dr. Athanasios Koliogiorgos |
Ab-initio simulations for semiconductors and nanostructures |
14:00 - 16:30 |
5118.0035 |
| May 19 |
Martijn Reitsma |
Nuclear properties from electronic structure calculations and measurements |
13:00 |
5118.0035 |
| April 28 |
Yuly Chamorro |
Nuclear-spin-dependent parity-violating anapole moment in diatomic molecules |
13:00 |
5118.0035 |
| April 21 |
Panagiotis Kelefiotis Stratidakis & Kiana Moghaddam |
Molecular Dynamic Simulation of Human and Bacterial Enzymes affecting the Parkinson's Disease Treatment |
13:00 |
5118.0035 |
|
April 14 |
Martijn Reitsma |
Nuclear properties from electronic structure calculations and measurements |
13:00 |
5118.0035 |
| April 7 |
Marit Fiechter |
Mapping approaches to nonadiabatic molecular dynamics |
13:00 |
https://meet.google.com/crq-apme-ewf |
| March 31 |
Dr. Selim Sami |
Automated parametrization of QM-based force fields with Q-Force & A proof of principle study on Reactive Martini |
13:00 |
5118.0035 |
| March 24 |
Dr. Maximilian Menger |
INAQS: QM/MM Surface Hopping |
13:00 |
Room 5118.0035 |
|
March 17 |
Dr. Augustin Aucar |
Absolute NMR shielding scales obtained from nuclear spin-rotation constants |
13:00 |
Room 5118.0035 |
|
March 10 |
Dr. Aleksandra Kiuberis |
Variation of constants and atomic clocks |
13:00 |
Room 5118.152, Nijenborgh 4 |
| March 3 | Jorge Castro |
Multiscale modelling of chlorosome's light-harvesting system |
13:00 |
Room 5114.0001 |
|
February 24 |
Dr. Nong Artrith |
Development of efficient and accurate machine-learning potentials for the simulation of complex molecules and materials |
13:00 |
https://meet.google.com/crq-apme-ewf |
|
February 17 |
Edison Salazar |
Photochemistry of a photo-switching molecule: Case study and method development |
13:00 |
Room 5118.152, Nijenborgh 4 |
|
February 10 |
Dr. Max Menger |
Surface hopping lecture (Series) |
13:00 |
https://meet.google.com/crq-apme-ewf |
|
February 3 |
Dr. Max Menger |
Surface hopping lecture (Series) |
13:00 |
https://meet.google.com/crq-apme-ewf |
|
January 27 |
Dr. Max Menger | Surface hopping lecture (Series) | 13:00 |
https://meet.google.com/crq-apme-ewf |
|
January 20 |
None | Group Planning meeting | 13:00 |
https://meet.google.com/crq-apme-ewf |
| January 13 |
Luc Weerts |
Vibrational influence on electronic spectra: Testing ezFCF on aromatics (master research project) |
13:00 |
https://meet.google.com/crq-apme-ewf |
| December 16 |
Yangyang Guo |
Dissociation energy and ionization potential of LrO |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| December 9 |
Martijn Reitsma |
Developing relativistic 5-zeta basis sets for the p-block |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| November 25 |
Dr. Giorgio Visentin |
Accurate ab initio evaluation of the interatomic potentials and long-range coefficients |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| November 18 |
Yuly Chamorro |
Toward the measurement of the anapole moment in InF+ molecule |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
|
November 4 |
Joël Benninga |
Building potential energy surfaces of heteroaromatic compounds with neural networks |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| Oktober 21 |
Dr. Kiana Moghaddam |
On the mechanism of the BODIPY-motor structure |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| Oktober 14 |
Dr. Aleksandra Kiuberis |
Nuclear Schiff moment on the example of AcF |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| Oktober 7 |
Dr. Maximilian Menger |
From Born-Oppenheimer MD to Surface Hopping: A QM/MM perspective |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| September 30 |
Raphaël Crosa-Rossa |
Calculations of the electron affinity of polonium at the CCSD(T) level |
13:00 |
Room 5118.0035 (Wim Nieuwpoort room) Nijenborgh 4 |
| 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: | 24 May 2022 02.43 a.m. |