Preliminary Scientific Program

Dates: 16-18 August, 2017
Location: Kollektorn lecture hall, 4th floor, Kemivägen 9
Host: Chalmers University of Technology, Gothenburg, Sweden

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Wednesday 16 August

​12:30 ​Registration
​Session I (Chair: Itai Panas)
​14:00

​Keynote: Michael Finnis
Thermodynamic Properties of Ultra-high Temperature Ceramics
​14:40

​Peter Broqvist
SCC-DFTB Simulations of Ceria Surfaces and Nanoparticles
​15:00

​Jolla Kullgren
Defect Cluster at the CeO2(111) Surface – A Combined DFT and Monte-Carlo Study
​15:20

​Sven Larsson
Bridging Gaps Between Physics and Chemistry
​15:40


​Tore Brinck
Local Surface Properties as Guides to Nanostructural Effects in the Catalytic Properties of Metals and Metal Oxides
​16:00 ​Coffee break
Session II (Chair: Henrik Grönbeck)​ ​
​16:30

​Keynote: Konstantin Neyman
Density-functional Modelling of Ceria-based Nanomaterials for Catalysis and Energy Technologies
​17:10

​Mikkel Jorgensen
Bridging the Materials-gap in Heterogeneous Catalysis by Kinetic Monte Carlo Simulations
​17:30

​Adam Arvidsson
Modelling Partial Oxidation of Methane over ZSM-5 and Mo6S8 Catalysts
​17:50 ​Break
​18:00


​Rasmus Karlsson
Calculation of Chemisorption and Adsorbate-adsorbate Interaction Energies Based on Newns-Anderson Tight-binding Theory
​18:20

​Dage Sundholm
Calculations of Magnetically Induced Current Densities for Large Molecules
​18:40 ​Poster session

Thursday 17 August

Session III (Chair: Per Hyldgaard​ )
​09:00

​Keynote: Trygve Helgaker
Density-Functional Theory in Magnetic Fields
​09:40

​Jürgen Gräfenstein
Efficient Calculation of NMR Isotope Shifts by Difference-dedicated Vibrational Perturbation Theory
​10:00

​Jens Poulsen
Approximate Quantum Dynamics with “Wigner packets”
​10:20

​Emelie Ertan
Simulation Local Vibrations in K-edge Resonant Inelastic X-ray Scattering of Molecules and Extended Molecular Systems, Exemplified by Studies of H2O(g), H2S(g) and Kaolinite
​10:40 ​Coffee break
Session IV (Chair: Kersti Hermansson)​ ​
​10:50

​Keynote: Elsebeth Schröder
The van der Waals Density Functional
​11:30

​Erik Donovan Hedegård
Polarizable Embedding with Correlated Multireference Methods
​11:50

​Fami Himo
Quantum Chemical Modeling of Mechanisms and Selectivities in Homogeneous Catalysis

​12:10


​Carolin König
Linear-scaling Generation of Potential Energy Surfaces for Anharmonic Vibrational Spectra Calculations
​12:30 ​Lunch, Hyllan restaurant
Session V (Chair: Peter Ahlström)​ ​
​14:00

​Keynote: Carmen Herrmann
Pathways in Molecular Conductance and Spin Coupling
​14:40

​Meysam Pazoki
Ionic Movement and Photo-Induced Distortions in Perovskite Solar Cells
​15:00

​Morgane Vacher
Unraveling the Chemiluminescence Yield of 1,2-dioxetanes
​15:20 ​Coffee break
​15:50

​Keynote: Peter Kusalik
Bridging Scales in Molecular Simulations of Crystallization and Self-Assembly
​16:30

Fei Xie (Inga Fischer-Hjalmars award)
Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions
​16:50


​Gunnar Karlström (Björn Roos award)
On the Construction of Intermolecular Potentials from Quantum Chemical Potentials Based on Ab Initio Quantum Chemical Calculations
​17:45 ​Annual meeting of the Theoretical Chemistry Section of the Swedish Chemical Society
​19:00 Conference dinner, Chalmersska huset (address Södra Hamngatan 11)

Friday 18 August

Session VI (Chair: Elsebeth Schröder)​ ​
​09:00

​Keynote: Avital Shurki
Enzyme Catalysis: Insights from Valence Bond
​09:40


​Inna Ermilova
Toxicity of Hydroxylated Polybrominated Diphenyl Ethers: Bridging Gaps between Experiments and Simulations
​10:00


​Leif Eriksson
UV-B Response Pathway in Green Plants Modelled Using DFT Cluster Calculations and Non-Standard MD Simulations
​10:20

Aatto Laaksonen
Multi-Scale Computer Simulations of Structure and Dynamics in Canonical and Non-Canonical DNA
​10:40 ​Coffee break
Session VII (Chair: Itai Panas)​ ​
​10:50

​Keynote: Cristiana Di Valentin
Quantum Chemical Simulation of Nanostructured Materials: 2D Sheets and 0D Nanoparticles
​11:30

​Valentina Cantatore
Boron-Doped Graphene for Multifunctional Coating
​11:50


Khadga Jung Karki
Simulation of Two Dimensional Spectroscopy of Excitonic Systems Based on Phase Modulation Technique
​12:10

Anna Reymer
Twisting DNA

​12:30 ​Lunch, Hyllan restaurant

Published: Sun 23 Apr 2017. Modified: Tue 15 Aug 2017