Background and activities
My research is focused on theoretical models for molecular properties, intermolecular interactions and molecular models of condensed matter.
I teach the following courses:
- TKJ4215 Statistical Thermodynamics in Chemistry and Biology (B.Sc. level)
- TKJ4205/KJ8902 Molecular Modeling (M.Sc./Ph.D. level)
- KJ8205 Advanced Molecular Modeling (Ph.D. level)
Parts of the courses are based on my book: P.-O. Åstrand, Atomistic Modeling: Concepts in Computational Chemistry, Bookboon.com, 2016. It can downloaded for free as a pdf file at: http://bookboon.com/en/atomistic-models-ebook
Other publications: Kjemi, 2017/3, Open access to scientific papers and academic textbooks, http://www.kjemidigital.no/dm/3-2017/#10
See my home page ( http://folk.ntnu.no/aastrand/ ) for slightly more information.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2017) Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A. vol. 121 (5).
- (2017) Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (42).
- (2017) Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material. Journal of Physical Chemistry C. vol. 121 (38).
- (2016) Polarisation of polar dumbbell fluids in thermal gradients: the importance of the treatment of electrostatic interactions. Molecular Physics. vol. 114.
- (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. vol. 120.
- (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. vol. 120 (40).
- (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. vol. 12.
- (2016) Influence of Carbon Support on Electronic Structure and Catalytic Activity of Pt Catalysts: Binding to the CO Molecule. Journal of Physical Chemistry C. vol. 120.
- (2015) Lithium ion-water clusters in strong electric fields: A quantum chemical study. Journal of Physical Chemistry A. vol. 119 (20).
- (2015) Local Field Factors and Dielectric Properties of Liquid Benzene. Journal of Physical Chemistry B. vol. 119 (35).
- (2015) Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations. AIP Conference Proceedings. vol. 1702.
- (2015) Local electric field factors by a combined charge-transfer and point-dipole interaction model. RSC Advances. vol. 5 (40).
- (2015) Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules. Chemical Physics. vol. 447.
- (2015) Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons. Journal of Physical Chemistry C. vol. 119 (43).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).
- (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
- (2015) Surface and bulk properties of chromium oxide: Implications for reduction by methane. AIP Conference Proceedings. vol. 1702:090061.
- (2014) Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study. Journal of Physical Chemistry C. vol. 118 (41).
- (2014) Thermo-molecular orientation effects in fluids of dipolar dumbbells. Physical Chemistry, Chemical Physics - PCCP. vol. 16 (40).
- (2014) Field-dependent molecular ionization and excitation energies: Implications for electrically insulating liquids. AIP Advances. vol. 4 (3).