Theoretical Chemistry at Lund University. Magnus Ullner Theoretical Chemistry Dept. of Chemistry Lund University

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1 Theoretical Chemistry at Lund University Magnus Ullner Theoretical Chemistry Dept. of Chemistry Lund University

2 Theoretical Chemistry Research Statistical mechanics Quantum chemistry Experiments Software development FAUNUS, a molecular simulation framework MOLCAS, a quantum chemistry package

3 Clay and Cement Important technical applications Clay: base in cosmetics, paper filler, drilling lubricant and sealant for long-term nuclear waste disposal Cement: building material Charged, sheet-like particles: platelets Ion correlations lead to attraction between platelets Monte Carlo simulations Experiments (scattering, swelling ) PI: Bo Jönsson, Torbjörn Åkesson, Magnus Ullner

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4 Clay Tactoid formation (low volume fractions) Phases (high volume fractions, oppositely charged rim)

Cement: Solid-Solution Interface Tricalcium silicate dissolves to form calcium silicate hydrate platelets when cement is mixed with water Atomistic description of calcium

5 Cement: Solid-Solution Interface Tricalcium silicate dissolves to form calcium silicate hydrate platelets when cement is mixed with water Atomistic description of calcium silicate materials and the solution interface to understand the process at the interface Combination of quantum chemistry and statistical mechanics PI: Valera Veryazov, Bo Jönsson

6 Protein-Protein Interactions Important in biology and industrial applications Proteins often have a net charge as well as dipolar properties Certain combinations of proteins form aggregates Monte Carlo simulations Molecular Dynamics PI: Mikael Lund

7 Ligand Affinity Interactions between a protein and a small molecule Important in drug development Test and improvement of computational methods MM/PBSA PI: Ulf Ryde

Flexible Proteins Found in saliva and milk products Both saliva and fermented milk tend to stick to surfaces, which has implications for oral health and

8 Flexible Proteins Found in saliva and milk products Both saliva and fermented milk tend to stick to surfaces, which has implications for oral health and packaging materials (prevent food waste), respectively Studied in bulk and at surfaces Monte Carlo simulations Molecular Dynamics Experiments PI: Marie Skepö

such as, drug delivery, water treatment, and paper production Monte Carlo

9 Polyelectrolyte Adsorption Charged polymers can adsorb on oppositely charged surfaces Important in biological and technological processes, such as, drug delivery, water treatment, and paper production Monte Carlo simulations Density functional theory Experiments (ellipsometry) PI: Jan Forsman

Ionic Liquids Typically large organic positive ion with small negative ion The bulkiness of the organic ion prevents crystallisation and the ion pair is a liquid at room temperature Useful as a

10 Ionic Liquids Typically large organic positive ion with small negative ion The bulkiness of the organic ion prevents crystallisation and the ion pair is a liquid at room temperature Useful as a specialised solvent and as the electrolyte in supercapacitors for high-density energy storage Modified properties when mixing with an organic solvent Monte Carlo simulations Density functional theory PI: Jan Forsman

Nanostructured Solar Cells Solar-energy conversion by dye-sensitised and polymerbased solar cells Sun light hitting a dye or polymer excites an electron,

11 Nanostructured Solar Cells Solar-energy conversion by dye-sensitised and polymerbased solar cells Sun light hitting a dye or polymer excites an electron, which is transferred to an inorganic or organic semiconductor e - dye ET spacer anchor Conduction band Band gap Valence band Semiconductor DFT PI: Petter Persson

12 Properties of Ions in Water Ion-specific properties, such as polarisability Simulations with a quantum mechanical part surrounded by classical solvent (water) molecules surrounded by a dieelectric continuum QMSTAT NEMO potential PI: Gunnar Karlström

excited states, electronic spectra and chemical reactions Software and method

13 Multiconfigurational Quantum Chemistry Multiconfigurational methods are essential for a precise description of the electronic structure of molecules Studies of excited states, electronic spectra and chemical reactions Software and method development CASSCF RASSCF CASPT2 PI: Valera Veryazov, Per-Åke Malmqvist, Per-Olof Widmark

Cell Compounds, Bonds, Reactions - 1

Biology 12 Name: KEY Cell Compounds, Bonds, Reactions - 1 Order of Subtopics Covered: 1. Chemical Bonds a. Ionic b. Covalent 2. Water a. Hydrogen Bonds b. Importance 3. Acids & Bases a. ph b. Buffers 4.