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 |
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 |
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 |
16:00 |
Coffee break |
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Session II (Chair: Henrik Grönbeck) |
16:30
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Keynote: Konstantin Neyman Density-functional Modelling of Ceria-based Nanomaterials for Catalysis and Energy Technologies |
17:10
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Mikkel Jorgensen Bridging the Materials-gap in Heterogeneous Catalysis by Kinetic Monte Carlo Simulations |
17:30
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Adam Arvidsson Modelling Partial Oxidation of Methane over ZSM-5 and Mo6S8 Catalysts |
17:50 |
Break |
18:00
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Rasmus Karlsson Calculation of Chemisorption and Adsorbate-adsorbate Interaction Energies Based on Newns-Anderson Tight-binding Theory |
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 |
10:00
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Jens Poulsen Approximate Quantum Dynamics with “Wigner packets” |
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 |
10:40 |
Coffee break |
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Session IV (Chair: Kersti Hermansson) |
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) |
14:00
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Keynote: Carmen Herrmann Pathways in Molecular Conductance and Spin Coupling |
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 |
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 |
17:45 |
Annual meeting of the Theoretical Chemistry Section of the Swedish Chemical Society |
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 |
10:40 |
Coffee break |
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Session VII (Chair: Itai Panas) |
10:50
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Keynote: Cristiana Di Valentin Quantum Chemical Simulation of Nanostructured Materials: 2D Sheets and 0D Nanoparticles |
11:30
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Valentina Cantatore Boron-Doped Graphene for Multifunctional Coating |
11:50
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Khadga Jung Karki Simulation of Two Dimensional Spectroscopy of Excitonic Systems Based on Phase Modulation Technique |
12:10
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Anna Reymer Twisting DNA
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12:30 |
Lunch, Hyllan restaurant |
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