Per-Olof Åstrand

Professor

Department of Chemistry

per-olof.aastrand@ntnu.no

Realfagbygget, D3-119, Gløshaugen

per-olof.aastrand@ntnu.no

Molecular modeling

Research

My research is focused on theoretical models for molecular properties, intermolecular interactions and molecular models of condensed matter.

A list of potential projects for M.Sc. students are found here: http://folk.ntnu.no/aastrand/aastrand_infohefte_2018-2.pdf

Teaching

I teach the following courses:

TKJ4215 Statistical Thermodynamics in Chemistry and Biology (B.Sc. level). https://www.ntnu.edu/studies/courses/TKJ4215/
TKJ4205/KJ8902 Molecular Modeling (M.Sc./Ph.D. level). http://www.ntnu.edu/studies/courses/TKJ4205/
KJ8205 Advanced Molecular Modeling (Ph.D. level). https://www.ntnu.edu/studies/courses/KJ8205/

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

For a full list of publications (with links), see http://folk.ntnu.no/aastrand/publ.html

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

2018

Madshaven, Inge; Åstrand, Per-Olof; Hestad, Øystein Leif Gurandsrud; Ingebrigtsen, Stian; Unge, Mikael; Hjortstam, Olof. (2018) Simulation model for the propagation of second mode streamers in dielectric liquids using the Townsend-Meek criterion. Journal of Physics Communications. vol. 2.

2017

Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (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).
Mahmoodinia, Mehdi; Trinh, Thuat; Åstrand, Per-Olof; Tran, Quang Khanh. (2017) Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (42).
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De. (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

Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando. (2016) Polarisation of polar dumbbell fluids in thermal gradients: the importance of the treatment of electrostatic interactions. Molecular Physics. vol. 114.
Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. vol. 120.
Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof. (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. vol. 120 (40).
Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik. (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. vol. 12.
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De. (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

Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando. (2015) Lithium ion-water clusters in strong electric fields: A quantum chemical study. Journal of Physical Chemistry A. vol. 119 (20).
Davari, Nazanin; Daub, Christopher David; Åstrand, Per-Olof; Unge, Mikael. (2015) Local Field Factors and Dielectric Properties of Liquid Benzene. Journal of Physical Chemistry B. vol. 119 (35).
Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof. (2015) Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations. AIP Conference Proceedings. vol. 1702.
Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof; Schatz, George C.. (2015) Local electric field factors by a combined charge-transfer and point-dipole interaction model. RSC Advances. vol. 5 (40).
Davari, Nazanin; Åstrand, Per-Olof; Unge, Mikael. (2015) Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules. Chemical Physics. vol. 447.
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De. (2015) Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons. Journal of Physical Chemistry C. vol. 119 (43).
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur. (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).
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Åstrand, Per-Olof; van Erp, Titus Sebastiaan. (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan. (2015) Surface and bulk properties of chromium oxide: Implications for reduction by methane. AIP Conference Proceedings. vol. 1702:090061.

2014

Cheng, Hong-ye; Zhu, Yi-An; Chen, De; Åstrand, Per-Olof; Li, Ping; Qi, Zhiwen; Zhou, Xing-Gui. (2014) Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study. Journal of Physical Chemistry C. vol. 118 (41).
Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando. (2014) Thermo-molecular orientation effects in fluids of dipolar dumbbells. Physical Chemistry, Chemical Physics - PCCP. vol. 16 (40).

Links

Competencies