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Research Zernike (ZIAM) Theoretical Chemistry

Group Meetings

Date Speaker Subject Time Room
October 1

Kiana Moghaddam

A theoretical study on the nature of photoswitchable G-quadruplex

13:00

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

September 24 Selim Sami

Q-Force: Quantum mechanically augmented molecular force fields

13:00

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

September 17 Luis Aguilar

Modelling of the solvatochromic properties of pyridinium N-phenolate betaines

13:00

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

September 10

Dr. Maximilian Menger

PySyurf - A framework for database accelerated direct dynamics

13:00

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

September 3 Edison Salazar

The role of nonadiabatic processes on the formation of He2* in liquid Helium

13:00

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

July 30 Albert Thie

Neural Networks in Theoretical Chemistry, Going Beyond the Black Box

13:00

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

July 23

Mónica Espinoza

Soft X-Ray spectra of PAHs

13:00

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

July 16 Vito Palmisano

Computational study of the interaction of a molecular photoswitch with the human Nav1.4 ion channel

13:00

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

July 9

Kathir Kanagaraja

Inclusion of dynamic correlation using effective Hamiltonian theory (applied to NOCI-Fragments)

13:00

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

July 2 Eduardus

Computational Study on Parity Violating Energy Difference in Helical Ferrocene, Ruthenocene and Osmocene Complexes

13:00

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

June 25

Suzanne Reinink

Aleksandra Kiuberis

Theoretical study on the photoisomerization of a dithienylethene photoswitch using spin-flip time-dependent density functional theory

Ab initio and semi-empirical calculations of water spectrum

13:00

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

June 18 Isaac Leach

Deriving reaction mechanisms for free? Electron flow analysis with the semi-empirical method GFN2-xTB

13:00

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

June 11 Yuly Chamorro

Microsolvation of heavy halides

13:00

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

June 4

Luis Aguilar

Singlet fission in tetracene: an excited states analysis et al

13:00

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

May 28

Mónica Espinoza

Soft X-Ray spectra of PAHs

13:00

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

May 14

Dr. Maximilian Menger

PySurf: Database accelerated Surface Hopping

13:00

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

May 7

Albert Thie

Calculation of excited states using machine learning methods

13:00

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

April 30 Edison Salazar

Spin-Flip to Open the Ring

13:00

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

April 23

Martijn Reitsma

Hyperfine structure and field shifts of tin using relativistic Fock space coupled cluster

13:00

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

April 16

Kathir Kanagarajan

Impact of dynamical correlation on the non-orthogonal CI wavefunction

13:00

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

April 9

Eduardus

Parity Violation in Helicene Complex

13:00

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

April 2

Pi Haase

Hyperfine structure constants in Cs and BaF with relativistic coupled cluster theory

13:00

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

March 26

Kiana Gholamjani Moghaddam

A computational study on the nature of photocontrollable DNA switch

13:00

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

March 12

Sivasudhan Rathnachalam

Excited-state processes in monomeric infrared fluorescent proteins

13:00

5118:0035

March 5 Albert Thie A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories 13:00 5118:0035
February 27 Pi Haase Hyperfine structure constants in Cs and BaF with relativistic coupled cluster theory 13:00 5118:0035
February 20 Dr. Maximilian Menger Surface Hopping: A software development perspective 13:00 5118:0035
February 13 Prof. Coen de Graaf Non-orthogonal configuration interaction, a non-technical introduction to the method and an overview of some of its applications 13:00 5118:0035
February 06 Selim Sami Q-Force: Quantum Mechanically Derived Molecular Dynamics Force Fields 13:00 5118:0035
January 30 Dr. Harry Ramanantoanina New method for calculating soft X-ray Absorption spectra 13:00 5118:0035
January 23 Prof. Ephraim Eliav Benchmark approaches for including the QED effects in heavy elements' properties calculations 13:00 5118:0035
January 16

Luis Aguilar

Dr. Kenneth Dyall

Singlet fission materials for enhancing solar cell efficiency: a theoretical study

When the Periodic Table Breaks Down

13:00 5118:0035
January 14 Abuzer Alhamza (Master thesis presentation) Calculation of energy and dipole moment for fullerene derivatives 11:00 5118:0035

Last modified:25 September 2020 10.55 a.m.