Photochemistry, catalysis and structure of nanoparticles, at surfaces and in crystals from quantum-chemical calculations and molecular-dynamics simulations

Project funded by Swedish Research Council (Project grant), grant 2008-04859_VR. Participating organisations named by the source: Linköping University. Funded amount: SEK 1,350,000, as stated by the source. Runs 2009-01-01 to 2011-12-31. Keywords: Oklassificerat, Unclassified. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-04); national funding data, not CORDIS. Abstract given by the source: The purpose is to study molecular clusters, inorganic surfaces and crystals by using state-of-the-art computational-chemistry methods in order to explore the molecular processes that are involved. The proposal consists of two subjects: functionalized nanomaterials and hydrogen bonding. The goals are to: 1. Clarify the chemistry of metal-oxide nanosized clusters, quantum dots and quantum wires, derive structures and properties of nanoparticles and their relation to particle size and shape, explore effects and possibilities of functionalization, and simulate chemical reactions at metal-oxide surfaces. Subjects to be investigated: - Magnetic metal oxide-organic hybrid nanoparticles for medical applications - Functionalised nanoparticles of ZnO and GaN an their luminescence - Chemical sensors and heterogeneous catalysis - Dye-sensitized solar cells. This will aid in the construction of new functionalized nanomaterials in life and material sciences. 2. Obtain a better understanding of H-bonded systems, in particular water in different phases, and of the impact from the topology of the H-bond network on the system’s thermodynamic properties. To be studied: - Water in the gas and liquid states - Methane/butane/H2/CO2 ice clathrates. This will give a consistent picture of the thermodynamics of water in the atmosphere and in the condensed phases, and contribute to the discussion of several environmental and energy-resource issues.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-22. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project, funded by the Swedish Research Council with a grant of SEK 1,350,000, ran from January 1, 2009, to December 31, 2011, at Linköping University. It aimed to study molecular clusters and inorganic surfaces using computational chemistry methods. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.