EMTKO

Summer School 2013

Materials Modelling (3 ECTS credits)

Department of Chemistry, University of Eastern Finland, Joensuu

September 2-6, 2013

The course is targeted to Ph.D. students generally not familiar with computational chemistry, and its goals are to provide the students with understanding of the techniques of materials modelling and its applications in materials research. The course is composed of both lectures and hands-on exercises.

Instructors:

  • Prof. Tapani Pakkanen, University of Eastern Finland, Joensuu, Finland: "Welcome and introduction to materials modelling"

  • Dr. Uwe Huniar, COSMOlogic GmbH & Co. KG, Leverkusen, Germany: "Molecular quantum chemical calculations"

  • Dr. Lorenzo Maschio, University of Torino, Torino, Italy: "Solid state quantum chemical calculations"

  • Prof. Nick Quirke, Imperial College, London, UK: "Simulation of material properties"

  • Prof. Bjørk Hammer, Aarhus University, Aarhus, Denmark: "Modelling surface reactions"

  • Dr. Nino Runeberg, CSC – IT Center for Science Ltd., Espoo, Finland: "Hardware and software in computational chemistry"

  • Prof. Risto Nieminen, Aalto University, Helsinki, Finland: "Modelling of nanomaterials"

  • Dr. Mikko Linnolahti, University of Eastern Finland, Joensuu, Finland: "Modelling the catalytic preparation of polyolefins"

  • Dr. Peter Denifl, Borealis Polymers Oy, Porvoo, Finland: "Utilisation of molecular modelling in research and development in polyolefin industry"

 

Preliminary program:

  Monday2.9. Tuesday 3.9. Wednesday 4.9. Thursday 5.9. Friday 6.9.
Morning   09:00-09:45
"Simulation of material properties"		 09:00-10:30
"Modelling of nanomaterials"		 9:00-12:00
Hands-on session 2
"Solid state calculations"		 9:00-12:00
Exam
9:45-10:15
Break		 10:30-11:00
Break
10:15-11:45
"Modelling surface reactions"		 11:00-11:45
"Modelling the catalytic preparation of polyolefins"
11:45-12:30
"Utilisation of molecular modelling in research and
development in polyolefin
industry"
Lunch   Lunch
11:45-13:00		 Lunch
12:30-13:30		 Lunch
12:00-13:00		  
Afternoon 12:00-12:15
"Welcome and introduction to materials modelling"		 13:00-14:30
"Hardware and software in computational chemistry"		 13:30-16:30
Hands-on session 1
"Molecular calculations"		 9:00-12:00
Hands-on session 3
"Simulations"		  
12:15-13:45
"Molecular quantum chemical calculations"		 14:30-15:00
Break
13:45-14:15
Break		 15:00-15:45
Visit to machine room
14:15-15:45
"Solid state calculations"		  
15:45-16:30
"Simulation of material properties"
Evening 18:00-
Get-together		 18:00-
Dinner for lecturers		      

 

Registration:

Registration (registration form) to the course should be sent to Sari Suvanto (firsname.lastname@uef.fi) by June 14, 2013. More information will be sent to the registered participants later.

 


Dissertations

Timothee Blanquart, Atomic Layer Depostion of Group 4 and 5 Transition Metal Oxide Thin Films: Focus on Heteroleptic Precursors, May, 23, 2013, University of Helsinki.

Jani Hämäläinen, Atomic Layer Deposition of Noble Metal Oxides and Noble Metal Thin Films, May 14, 2013. University of Helsinki.

 

Jari Malm, Surface functionalization by atomic layer deposited binary oxide thin films, May 3, 2013, Aalto University