Background and activities
Molecular modeling
Research
My research is focused on theoretical models for molecular properties, intermolecular interactions and molecular models of condensed matter.
Teaching
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
Displaying a selection of activities. See all publications in the database
2016
- (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) Thermal Decomposition of Cyclohexane by Kinetic Monte Carlo Simulations and its Relevance to Streamer Formation. 2016 Annual Conference on Electric Insulation and Dielectric Phenomena - CEIDP 2016.
- (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.
- (2016) Atomistic Models: Concepts in Computational Chemistry. bookboon.com. 2016. ISBN 978-87-403-1416-8.
2015
- (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) Local electric field factors by a combined charge-transfer and point-dipole interaction model. RSC Advances. vol. 5 (40).
- (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) Surface and bulk properties of chromium oxide: Implications for reduction by methane. AIP Conference Proceedings. vol. 1702:090061.
2014
- (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).
- (2014) Complex Frequency-Dependent Polarizability through the π → π* Excitation Energy of Azobenzene Molecules by a Combined Charge- Transfer and Point-Dipole Interaction Model. Journal of Physical Chemistry A. vol. 118 (47).
- (2014) Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations. Physical Chemistry, Chemical Physics - PCCP. vol. 16 (34).
- (2014) Quantitative structure-property relationship modeling of Grätzel solar cell dyes. Journal of Computational Chemistry. vol. 35 (3).
2013
- (2013) Excitation energies and ionization potentials at high electric fields for molecules relevant for electrically insulating liquids. Journal of Applied Physics. vol. 113.
- (2013) Field-dependent ionisation potential by constrained density functional theory. Molecular Physics. vol. 111 (9-11).
- (2013) Combined nonmetallic electronegativity equalisation and point-dipole interaction model for the frequency-dependent polarisability. Molecular Physics. vol. 111 (9-11).