Latest update: 15 Jan 2020

Winter School in Theoretical Chemistry 2019

This is the 35^th Winter School

Inorganic Chemistry

Helsinki, December 9^th–12^th, 2019

Lecturers

Matthew Addicoat, Nottingham Trent University, United Kingdom (3h)

Lecture 1: Inorganic Force Fields (1h)
Lecture 2: UFF (1h)
Lecture 3: Structure generation (1h)

Raphael Berger, University of Salzburg, Austria (1h)

Lithium Chemistry and Some Aspects of Li-Cathode Materials Modelling

Pedro Camargo, University of Helsinki, Finland (2h)

Contributions from experiment and theory to optical and catalytic properties in inorganic nanoparticles

Hazel Cox, University of Sussex, UK (3h)

Computational Inorganic Chemistry: Structure, Reactivity and Spectroscopy

Antti Karttunen, Aalto University, Finland (3h)

Lectures 1-2: Evolutionary crystal structure prediction for inorganic materials (2h)
Lecture 3: Structural characterization of inorganic materials with computational spectroscopy (1h)

Vera Krewald, TU Darmstadt, Germany (3h)

Lecture 1: Broken-Symmetry DFT for the prediction of magnetic coupling (1h)
Lecture 2: Magnetic coupling in transition metal oligomers (1h)
Lecture 3: Prediction and analysis of magnetically coupled systems with wave function methods (1h)

Heather J. Kulik, Massachusetts Institute of Technology, USA (3h)

Lecture 1: Machine learning for accelerating discovery in inorganic chemistry (1h)
Lecture 2: Approximate density functional theory for transition metal chemistry 1 (1h)
Lecture 3: Approximate density functional theory for transition metal chemistry 2 (1h)

Gareth Law, University of Helsinki, Finland (2h)

An introduction to Radiochemistry and its key areas for future research

Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany (1h)

Some Important Aspects of Computational f-Element Chemistry

Marcel Swart, University of Girona, Spain (3h)

Lecture 1: Spin-state consistent density functionals (1h)
Lecture 2: Oxidation states (1h)
Lecture 3: Chemical bonding analyses (1h)

Contributing speakers

Annika Krieger, TU Delft, Netherlands

A dynamic microkinetic model for the catalytic reduction of ester to alcohol

Ewa Szlapa, Jyväskylä University, Finland

Computational Study of the Transformation of gamma-Valerolactone over Ruthenium Catalyst

Laia Vilà-Nadal, University of Glasgow, United Kingdom

Metal oxide chemistry, self-assembly and applications, what does theory say?

Download flyer (PDF)

Programme

The School will commence on Monday, 9 December at 9:00. The programme below (21 Nov 2019) is probably very close to the final one.

Monday 9 December

9:00	Welcome
9:15	Cox 1	Computational Inorganic Chemistry: Structure, Reactivity and Spectroscopy
10:00	Cox 2	Computational Inorganic Chemistry: Structure, Reactivity and Spectroscopy
10:45	Break
11:00	Addicoat 1	Inorganic Force Fields
11:45	Lunch
13:00	Vilà-Nadal	Metal oxide chemistry, self-assembly and applications, what does theory say?
13:15	Swart 1	Spin-state consistent density functionals
14:00	Swart 2	Oxidation states
14:45	Break
15:00	Karttunen 1	Evolutionary crystal structure prediction for inorganic materials, part 1
15:45	Karttunen 2	Evolutionary crystal structure prediction for inorganic materials, part 2
16:30	Kulik 1	Machine learning for accelerating discovery in inorganic chemistry
17:15	Poster Session

Tuesday 10 December

9:15	Addicoat 2	UFF
10:00	Addicoat 3	Structure generation
10:45	Break
11:00	Berger	Lithium Chemistry and Some Aspects of Li-Cathode Materials Modelling
11:45	Lunch
13:00	Krieger	A dynamic microkinetic model for the catalytic reduction of ester to alcohol
13:15	Szlapa	Computational Study of the Transformation of gamma-Valerolactone
13:30	Camargo 1	Experiment and theory for optical and catalytic properties in inorganic nanoparticles
14:15	Camargo 2	Experiment and theory for optical and catalytic properties in inorganic nanoparticles
15:00	Break
15:30	Krewald 1	Broken-Symmetry DFT for the prediction of magnetic coupling
16:15	Karttunen 3	Structural characterization of inorganic materials with computational spectroscopy

Wednesday 11 December

9:15	Law 1	An introduction to Radiochemistry and its key areas for future research, part 1
10:00	Law 2	An introduction to Radiochemistry and its key areas for future research, part 2
10:45	Break
11:00	Patzschke	Some Important Aspects of Computational f-Element Chemistry
11:45	Kulik 2	Approximate density functional theory for transition metal chemistry 1
12:30	Lunch and free afternoon
13:00	(Annual meeting of the Computational Chemistry Section of the Finnish Chemical Societies)

Thursday 12 December

9:15	Swart 3	Chemical bonding analyses
10:00	Cox 3	Computational Inorganic Chemistry: Structure, Reactivity and Spectroscopy
10:45	Break
11:00	Krewald 2	Magnetic coupling in transition metal oligomers
11:45	Krewald 3	Prediction and analysis of magnetically coupled systems with wave function methods
12:30	Kulik 3	Approximate density functional theory for transition metal chemistry 2
13:15	Poster Prize and closing words
13:30	Departure and goodbyes

Further Information

Place:

University of Helsinki, Kumpula campus, Chemicum lecture hall A129

How to find the campus:

See Chemicum on Google Maps

Registration:

Registration is closed.

Posters:

A poster session was held on Monday evening. The posters were browsable throughout the duration of the School. The award for outstanding poster went to Maria Dimitrova, congratulations!

Abstracts:

Check out the Book of Abstracts .

Lecture notes:

Notes are stored behind a password here: Lecture Notes. More might be added within time.

Credits:

Students who wish to have credits for the course, should write an essay on one of the School topics, and return it before 10 Feb 2020. Send a PDF of your essay to winterschool@chem.helsinki.fi. The course will give 3 ECTS.

The essay topics are:

Choose a force field and detail its parameterization, and its strengths and limitations with respect to inorganic chemistry
Relativistic effects in heavy metal chemistry: Why is mercury liquid at room temperature? Survey the article of Schwerdtfeger et al.
Time resolved laser fluorescence spectroscopy: The example of Eu(III). Explain ground and excited states and the symmetry dependence of j splitting. How can such spectra be calculated? Look at the review article of Binnemans (experimental) and computational work of, e.g., Roos or Pierloot.
Suitable methods for modelling nanoparticles in the 10-100 nm size range
QTAIM bonding analysis for inorganic complexes
Density functional theory for the solid state: pitfalls and successes
Evolutionary algorithms – how do they work?
Importance of the electron delocalisation error in transition metal chemistry
Computational spin-state energetics for mono and multi-centre transition metal complexes
The role of modelling in solving grand challenges of inorganic chemistry
Procedures for finding enough data for training machine learning models for inorganic chemistry

Fees:

The School is free of charge for academic staff and students

Accommodation:

Participants should make their own accommodation arrangements.

List of Hotels in Helsinki

Questions:

General questions concerning the School can be addressed to Dage Sundholm or Mikael Johansson

Address:	Department of Chemistry P.O. Box 55 (A.I. Virtasen aukio 1) FI-00014 University of Helsinki Finland
Email:	winterschool@chem.helsinki.fi

Practical notes:

Some things to consider.

Arriving at the airport, you can take the Finnair bus (6.90 €, for customers of all airlines) or the new train connection between the airport and the central railway station with ringrail trains I and P (4.60 €; you need an ABC zone ticket from a vending machine).
The Journey Planner for public transport, and Google Maps might be helpful. Wikipedia knows about public transport in Helsinki as well.
A taxi from the airport to the Kumpula campus (A.I. Virtasen Aukio 1) or the city centre should be around 40–50 €. Note: As of July 2018, taxi prices are unregulated, so a ride can in principle cost anything. Best to ask the driver beforehand! This applies to all taxi rides, not only from/to the airport.
Look at the latest weather reports before travelling as temperatures might drop below -15 °C for the Winter School week.

Eat and drink:

Lunch is available in the various canteens of the Kumpula campus. For the evenings, we have collected a list of places suitable for slightly larger groups. The ones in italics are also good for just a drink or three.

Other things of interest:

Helsinki might be cold, but is not dead in December. Check out the #myhelsinki pages.