Program | Faculty of Applied Physics and Mathematics at the Gdańsk University of Technology

 

The goal of the summer school is to present theoretical  methods to investigate molecular dynamics in the gas phase.

 

Program of the school:

• Dynamics of ionized molecules and molecular clusters in the gas phase

About: Sergio Díaz-Tendero is Associate Professor at the Chemistry Department of the Universidad Autónoma de Madrid (Spain). He is expert in the development and application of theoretical chemistry methods and computational modeling for the description of diverse problems in Physics and Chemistry. His main research topics are (i) dynamics of ionized molecules and molecular clusters in the gas phase, (ii) electronic and vibrational excitation of organic molecules adsorbed on metal surfaces and (iii) reactions mechanisms in organic chemistry.

 

 • Automated Reaction Discovery using MD Simulations.

About: Professor of Physical Chemistry at the Universidade de Santiago de Compostela (http://webspersoais.usc.es/persoais/emilio.nunez). His research is focussed on the development of theoretical models to study chemical reactions. Over the last years he has been involved in the development of the automated reaction discovery program AutoMeKin (https://rxnkin.usc.es/index.php/AutoMeKin).

 

 • Molecular dynamics of large molecules and clusters using the DFTB method.

About: Dr Aude Simon is a senior research scientist at « Laboratoire de Chimie et Physique Quantiques » (LCPQ) in Toulouse since 2009. She graduated in 2002 at Paris XI University (Orsay, France) and spent two years from 2002 to 2004 as a post-doctoral researcher in Waterloo (Ontario, Canada) in the chemistry department. During these years, she performed mass spectrometry experiments and ab initio calculations on organometallic complexes and clusters of biological interest.  From 2004 to 2009 she was a research scientist at “Institut de Recherche en Astrophysique et Planétologie” (IRAP, Toulouse, France) where she studied the photophysics and reactivity of polycyclic aromatic hydrocarbon (PAH) molecular ions in cryogenic ions traps. Since 2009, she has been mostly interested in the theoretical modeling of large systems of astrophysical interest such as PAHs and carbon clusters, isolated or in an icy environment, focusing on their spectroscopy and reactivity, with explicit description of the electronic structure. 

 

 • From atoms and molecules to complex reaction systems simulations: The MreaDy approach.

About: Dr. César Mogo obtained his Bachelor's in Technological Physics Engineering from the University of Algarve. He earned a Ph.D. in Experimental Physics from Technische Universität Chemnitz, working with 22-pole traps and ion-neutral reactions under the guidance of Prof. Dr. Dieter Gerlich. His current research interests revolve around Computational Chemistry and the development of the MReaDy program in the Computational Chemistry group led by Prof. João Brandão. He is also currently slowly pursuing a Master's degree in Computer Engineering at the University of Algarve.

 

 • Highly excited and ionized states and follow-up ultrafast processes .

About: Eva Muchová studied her master and PhD program at the Charles University in Prague in the group of prof. Pavel Hobza. Later she started her work at the University of Chemistry and Technology in the group of prof. Petr Slavíček. She did her postdoc in 2020 in the group of prof. Benedetta Mennucci at the University of Pisa. Currently, she holds a semi-independent position at the University of Chemistry and Techology Prague. Her research interests involve theoretical modelling of light induced processes and X-ray induced processes, theoretical photodynamics in model and realistic extended systems (mainly but not exclusively condensed phase), development of new ab initio techniques for description of ionization and excited states.

 

 • Semiclassical dynamics on electronic excited states using surface hopping.

About: Jesús González Vázquez (born 18.07.1978) is Associate Professor in the Universidad Autónoma de Madrid since February 2015. He received his PhD degree in Chemistry from the "Universidad Complutense de Madrid" (Spain) in 2007 under the supervision of the Professors Jesús Santamaría Antonio and Ignacio Solá Reija in the theoretical study of singlet-triplet transitions controlled with intense laser fields. He has worked from 1/07/2007 until 31/12/2009 in the group of Prof. Leticia González at the Free University of Berlin and the Friedrich Schiller Universität Jena in Germany in the study of excited states of biomolecules and their relaxation and control dynamics and from 1/1/2010 until 31/12/2012 with a "Juan de la Cierva" contract at the "Instituto de Química Física Rocasolano" belonging to the Spanish "Consejo Superior de Investigaciones Científicas" providing  theoretical insights in an experimental group.  He has a large expertise in multiconfigurational calculations and quantum and classical simulations, generally used to describe the behavior of electronic excited states. He has published more than 70 articles in international journals and has presented 5 oral communications in international conferences.

List of the poster presentations: