Wednesday 16 August
| 12:30 |
Registration |
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Session I (Chair: Itai Panas)
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14:00
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Keynote: Michael Finnis
Thermodynamic Properties of Ultra-high Temperature Ceramics |
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14:40
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Peter Broqvist
SCC-DFTB Simulations of Ceria Surfaces and Nanoparticles
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15:00
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Jolla Kullgren
Defect Cluster at the CeO2(111) Surface – A Combined DFT and Monte-Carlo Study
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15:20
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Sven Larsson
Bridging Gaps Between Physics and Chemistry |
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15:40
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Tore Brinck
Local Surface Properties as Guides to Nanostructural Effects in the Catalytic Properties of Metals and Metal Oxides |
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| 16:00 |
Coffee break |
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| Session II (Chair: Henrik Grönbeck) |
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16:30
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Keynote: Konstantin Neyman
Density-functional Modelling of Ceria-based Nanomaterials for Catalysis and Energy Technologies |
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17:10
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Mikkel Jorgensen
Bridging the Materials-gap in Heterogeneous Catalysis by Kinetic Monte Carlo Simulations |
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17:30
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Adam Arvidsson
Modelling Partial Oxidation of Methane over ZSM-5 and Mo6S8 Catalysts |
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| 17:50 |
Break |
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18:00
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Rasmus Karlsson
Calculation of Chemisorption and Adsorbate-adsorbate Interaction Energies Based on Newns-Anderson Tight-binding Theory |
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18:20
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Dage Sundholm
Calculations of Magnetically Induced Current Densities for Large Molecules
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Thursday 17 August
09:00
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Keynote: Trygve Helgaker
Density-Functional Theory in Magnetic Fields
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09:40
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Jürgen Gräfenstein
Efficient Calculation of NMR Isotope Shifts by Difference-dedicated Vibrational Perturbation Theory |
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10:00
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Jens Poulsen
Approximate Quantum Dynamics with “Wigner packets” |
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10:20
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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 |
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| 10:40 |
Coffee break |
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| Session IV (Chair: Kersti Hermansson) |
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10:50
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Keynote: Elsebeth Schröder
The van der Waals Density Functional
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11:30
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Erik Donovan Hedegård
Polarizable Embedding with Correlated Multireference Methods
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11:50
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Fami Himo
Quantum Chemical Modeling of Mechanisms and Selectivities in Homogeneous Catalysis
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12:10
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Carolin König
Linear-scaling Generation of Potential Energy Surfaces for Anharmonic Vibrational Spectra Calculations
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| 12:30 |
Lunch, Hyllan restaurant |
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| Session V (Chair: Peter Ahlström) |
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14:00
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Keynote: Carmen Herrmann
Pathways in Molecular Conductance and Spin Coupling |
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14:40
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Meysam Pazoki
Ionic Movement and Photo-Induced Distortions in Perovskite Solar Cells
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15:00
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Morgane Vacher
Unraveling the Chemiluminescence Yield of 1,2-dioxetanes
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| 15:20 |
Coffee break |
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15:50
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Keynote: Peter Kusalik
Bridging Scales in Molecular Simulations of Crystallization and Self-Assembly
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16:30
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Fei Xie (Inga Fischer-Hjalmars award)
Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions
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16:50
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Gunnar Karlström (Björn Roos award)
On the Construction of Intermolecular Potentials from Quantum Chemical Potentials Based on Ab Initio Quantum Chemical Calculations |
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| 17:45 |
Annual meeting of the Theoretical Chemistry Section of the Swedish Chemical Society |
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| 19:00 |
Conference dinner, Chalmersska huset (address Södra Hamngatan 11) |
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Friday 18 August
09:00
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Keynote: Avital Shurki
Enzyme Catalysis: Insights from Valence Bond
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09:40
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Inna Ermilova
Toxicity of Hydroxylated Polybrominated Diphenyl Ethers: Bridging Gaps between Experiments and Simulations
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10:00
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Leif Eriksson
UV-B Response Pathway in Green Plants Modelled Using DFT Cluster Calculations and Non-Standard MD Simulations
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10:20
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Aatto Laaksonen
Multi-Scale Computer Simulations of Structure and Dynamics in Canonical and Non-Canonical DNA |
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| 10:40 |
Coffee break |
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| Session VII (Chair: Itai Panas) |
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10:50
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Keynote: Cristiana Di Valentin
Quantum Chemical Simulation of Nanostructured Materials: 2D Sheets and 0D Nanoparticles |
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11:30
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Valentina Cantatore
Boron-Doped Graphene for Multifunctional Coating |
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11:50
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Khadga Jung Karki
Simulation of Two Dimensional Spectroscopy of Excitonic Systems Based on Phase Modulation Technique |
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12:10
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Anna Reymer
Twisting DNA
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| 12:30 |
Lunch, Hyllan restaurant |
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