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Workshop on practical quantum chemistry 14.05-15.05 and 21.05-25.05.2018

Workshop on practical quantum chemistry
14.05 – 15.05 and 21.05 – 25.05.2018
Faculty of Chemistry, Warsaw University of Technology

In the last two decades increasing computer power and the development of accurate yet efficient methods in quantum chemistry allowed scientists to understand variety of chemical problems at the most basic, molecular level. Today many of the research projects are carried out at the border between theory and experiment and a typical issue in such heterogeneous environments is to find a common language. Additionally, the publications in the field of chemistry often include theoretical calculations that are not easy to interpret by non-experts. Here, the reader should at least know the limitations of the applied methodology. Moreover, nowadays knowledge of the basic quantum chemical methods can be immediately translated into real calculations due to freely available and well-documented software.

The aim of this workshop is to familiarize participants with some popular modern quantum chemical methods. The theoretical background will be limited to an unavoidable minimum and particular attention will be paid on actual applications and limitations of the methods. Particularly, during each seminar you will be asked to perform some simple calculations on yourself using your laptop and the software provided. We may also discuss possible applications of computations in your current research project.

The workshop is designed particularly for PhD and master students who would like to get theoretical and practical introduction into modern quantum chemistry and molecular modelling. Senior scientists can also benefit from the workshop as the presented state-of-the-art methods can be directly applied in many fields of chemistry. Moreover, participants will learn on one hand side what type of scientific questions can be readily answered by simple calculations and, on the second, hand how to identify problems that would require more elaborate treatment.

The key topics covered are:

Basics of quantum chemistry: mathematical language and simple models

  • Hartree-Fock (HF) method and accurate post-HF approaches
  • Density functional theory (DFT)
  • Optimization of a molecular geometry
  • Reactivity: transition-state search, thermochemistry, reaction rates
  • Vibrational spectroscopy (IR and Raman)
  • Multiscale modelling of electrochemical processes
  • Access to high-performance computing (HPC) facilities
  • Practical guide to popular QM codes, e.g. Gaussian, ORCA, Molpro.

Lecturers:

Prof. Alejandro Franco, University of Picardie Jules Verne, Amiens, France
Prof. Robert Moszyński, Faculty of Chemistry, University of Warsaw, Poland
Dr hab. Tatiana Korona, Faculty of Chemistry, University of Warsaw, Poland
Dr hab. inż. Halina Szatyłowicz, Faculty of Chemistry, Warsaw University of Technology, Poland
Dr Michał Przybytek, Faculty of Chemistry, University of Warsaw, Poland
Dr Marcin Kałek, Center of New Technologies, University of Warsaw, Poland
Dr Adam Kubas, Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
Dr Adam Tulewicz, Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
Maciej Marchwiany, Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw, Poland

Language: english or polish

→ Registration is CLOSED

Workshop schedule

14.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

9:00 – 9:15 Opening
9:15 – 10:30 Introduction to high-performance computing at the ICM Warsaw (Maciej Marchwiany, ICM)
10:30 – 10:45 Break
10:45 – 12:30 Practical aspects of high-performance computing (Maciej Marchwiany, ICM)
12:30 – 13:00 Break
13:00 – 15:00 Software installation session

15.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

9:00 – 12:00 Multiscale modeling of secondary batteries: theory and practice. Part I. (A. Franco)
12:00 – 13:00 Break
13:00 – 15:00 Multiscale modeling of secondary batteries: theory and practice. Part II. (A. Franco)
15:00 – 15:30 Break
15:30 – 17:00 Multiscale modeling of secondary batteries: theory and practice. Part III. (A. Franco)

21.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

9:00 – 11:00 Software installation session, coffee and tea provided!
11:00 – 12:30 Basics of quantum mechanics (T. Korona and M. Przybytek)
12:30 – 13:00 Break
13:00 – 15:00 From atomic orbitals to Hartree-Fock approximation (A. Kubas)

22.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

10:00 – 12:00 Wave function analysis: population schemes, types of molecular orbitals (A. Kubas)
12:00 – 12:45 Break
12:45 – 17:00 Post-HF methods (with a break, T. Korona and M. Przybytek)

23.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

9:00 – 11:00 Density functional theory (A. Tulewicz)
11:00 – 11:30 Break
11:30 – 15:00 Geometry optimisation and conformational search (incl. break, A. Tulewicz)

24.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 130

11:00 – 15:30 Exploring reactivity with quantum chemical methods (incl. break, M. Kałek)
15:30 – 15:45 Break
15:45 – 17:00 Theoretical IR and Raman spectroscopy (A. Kubas)

25.05.2018: Chemical Technology building (Gmach Technologii Chemicznej), seminar room 257

8:30 – 10:00 Specialized lecture: H-bonds – identification and analysis (H. Szatyłowicz)
10:00 – 10:30 Break
10:30 – 12:00 Specialized lecture: Transition metal complex: theoretical issues and recommendations (A. Kubas)
12:00 – 12:30 Break
12:30 – 14:00 Specialized lecture: title tba (R. Moszyński)

Organising committee:

Dr Adam Kubas
Dr Adam Tulewicz
Dorota Monikowska
Tomasz Trzeciak

Wirtualna wycieczka

1. Miejsce wśród kierunków
Biotechnologia oraz
Technologia Chemiczna
(nieprzerwanie od 2012 roku)