Materials 2015

Update (5 June) : Program 

To push the boundaries of e-science closer to realistic applications, and to improve our understanding of chemical and physical phenomena, development of methods and models at all levels is needed. Not least, we must find ways to combine methods in a powerful yet feasible way, and learn how to smoothly move up and down the multiscale ladder. The national e-science programme eSSENCE – where Uppsala University, Lund University and Umeå University are partners – now welcomes you to discuss methods/models and modelling applications at this fourth national meeting on multiscale materials modelling.

Colleagues from our national sister program SeRC, from the Chalmers e-science initiative as well as all other e-science actors or interested colleagues are warmly welcome to participate. Senior researchers, postdocs and PhD students are all equally welcome.

We use the word “materials” in a broad sense, including molecules, liquids and interfaces, and even fish.


Monday 8 June                                                                                                                       

13.00-13.10 Kersti Hermansson Welcome and Introduction
Session 1:                “From fine-grained …”                    Chair:  Hans Ågren (KTH)
13.10-14.00 Keynote talk:
Lars Ojamäe (LiU)
Modelling at the electronic and atomistic scales: From water clusters to inorganic materials
14.00-14.30 Per Hyldgaard (CTH) Role of spin in the Van der Waals density functional
14.30-15.00 Anders Bergman (UU) Modelling chiral magnets – from individual atoms to collective excitations
15.00-15.20 Joakim Halldin Stenlid (KTH) On the origin of hydrogen gas evolution from copper in anoxic water
15.20-15.45                                  Coffee
Session 2:    ” more coarse-grained and large-scale”          Chair:  Olle Eriksson  (UU)
15.45-16.35 Keynote talk:
Pietro Asinari (Torino)
Modelling beyond the atomistic scale: From molecular interfaces to open issues  in renewable energy engineering
16.35-17.05 Jolla Kullgren (UU) Parameterized methods for accurate simulations of metal oxide surfaces
17.05-17.25 Björn Dahlgren (KTH) Modelling interfacial radiation chemistry without explicit atoms or electrons
17.25-17.45 Jacinto Sa (UU) Shining light into chemistry’s dark secrets: from experiment to theory
Session 3:    “Poster session – oral & traditional”  Chairs: Ali Rafieefar, Dou Du, Getachew Kebede (UU)
17.45-18.30 5 min break, and then Oral POSTER presentations
18.30-19.30 Poster session & mingel
19.30- Buffet at the  Café Ångström


Tuesday 9 June

Session 4:     “Dynamics”                                                                  Chair:  Magnus Ullner (LU)
09.00-09.50 Keynote talk:
David Sumpter (UU)
The principles of collective fish behaviour – are there similarities to molecular dynamics?
09.50-10.20 Joakim Stenhammar (LU) Phase behaviour of active Brownian particles
10.20-10.40 Håkan Hugosson (KTH) Quantum Molecular Dynamics studies of  polymer-based thermoelectric materials
10.40-11.10                                  Coffee
Session  5:     “Modelling challenges of biosystems”                  Chair:  Peter  Broqvist (UU)
11.10-12.00 Keynote talk:
Per Siegbahn (SU)
How to solve an important chemical problem for a large system by quantum chemical methods: The case of oxygen formation in photosynthesis
12.00-12.30 Murugan Arul (KTH) Multiscale modeling approaches for Diagnostic Probes Design”
12.30-13.30                                     Lunch
Session 6:       “Biosystems II”                                                          Chair:  Mårten Ahlqvist (KTH)
13.30-13.50 Ingela Nyström The eSSENCE program
13.50-14.20 Fernanda Duarte (UU) Understanding Functional Evolution in the Alkaline Phosphatase Superfamily
14.20-14.40 Xianqiang Sun (KTH) Theoretical Studies of G-Protein-Coupled Receptors
14.40-15.00 Stefan Knippenberg (KTH) An exploration of ADC data to describe non-linear properties of cyanine molecules
15.00-15.30 Discussion – what do we need?      (Kersti Hermansson)


Poster presentations

Abas Mohsenzadeh Syouki The water gas shift reaction on nickel facets: A comparative DFT study
Rafael Couto Resonant Inelastic X-ray Scattering of gas phase water
Ignat Harczuk Generalized Frequency Dependent Polarizabilities and Hyperpolarizabilities in Extended Molecular Mechanical Systems
Rocio Marcos Theoretical investigation of the iron-catalyzed hydrogenation of bicarbonated to formate
Amina Mirsakiyeva Quantum Molecular Dynamics  Studies of Thermoelectric Polymer Systems
Daniel Mårtensson Molecular Dynamics Investigations of Water Oxidation I2M Reaction
Yan Wang Molecular Adhesion at Clay Nanocomposite Interfaces Depends on Counterion Hydration – Molecular Dynamics Simulation of Montmorillonite/Xyloglucan
Dou Du Oxygen Storage in Nanoceria: A Revisit by Employing Hybrid Density Functionals
Erik Källman Quantum chemical tools for orbital-specific interpretation of x-ray processes
Esko Makkonen Theoretical study of water-oxidizing complexes with iron center
Anik Sen Computational Crystallography of water
Matthew Wolf Formation of superoxides at fluorine doped ceria surface facets
Changgang Xu Purification and quantification of antibody IgG with DNA-nanocellulose composite membrane
Getachew Kebede A Van der Waals density functional study on the structure and energetics of H2O/NaCl(100) and H2O/MgO(100) interfaces


Additional information (transportation, maps, etc.) concerning Uppsala and the meeting can be found here.

We hope you want to participate and contribute with your scientific input !


Kersti Hermansson and co-organizers
Tel 018-4713767