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Språkvelger

Norsk

Per-Olof Åstrand

Per-Olof Åstrand

Professor
Department of Chemistry

per-olof.aastrand@ntnu.no
Realfagbygget, D3-119, Gløshaugen
ResearcherID Google Scholar
About Publications Teaching

About

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: https://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). https://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
  • Kjemi, 2020/2, Teaching basic classical thermodynamics through statistical thermodynamics - thermodynamics kept simple, http://www.kjemidigital.no/dm/2-2020/22/

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

Competencies

  • Chemical modelling
  • Molecular dynamics
  • Molecular modelling
  • Molecular properties
  • Physical chemistry
  • Quantum chemistry
  • Theoretical chemistry, quantum chemistry

Publications

  • Chronological
  • By category
  • See all publications in Cristin

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. volum 114.
    Academic article
  • 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. volum 120.
    Academic article
  • 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. volum 120 (40).
    Academic article
  • Hestad, Øystein Leif Gurandsrud; Vuong, Au-Dung; Madshaven, Inge; Åstrand, Per-Olof Harald. (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.
    Academic chapter/article
  • 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. volum 120.
    Academic article
  • Åstrand, Per-Olof. (2016) Atomistic Models: Concepts in Computational Chemistry. bookboon.com. 2016. ISBN 978-87-403-1416-8.
    Text book

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. volum 119 (20).
    Academic article
  • 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. volum 119 (35).
    Academic article
  • 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. volum 5 (40).
    Academic article
  • 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. volum 119 (43).
    Academic article
  • 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. volum 1702:090061.
    Academic article

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. volum 118 (41).
    Academic article
  • Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando. (2014) Thermo-molecular orientation effects in fluids of dipolar dumbbells. Physical Chemistry, Chemical Physics - PCCP. volum 16 (40).
    Academic article
  • Davari, Nazanin; Åstrand, Per-Olof; Unge, Mikael; Lundgaard, Lars Esben; Linhjell, Dag. (2014) Field-dependent molecular ionization and excitation energies: Implications for electrically insulating liquids. AIP Advances. volum 4 (3).
    Academic article
  • Haghdani, Shokouh; Davari, Nazanin; Sandnes, Runar; Åstrand, Per-Olof. (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. volum 118 (47).
    Academic article
  • Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De; Cheng, Hong-ye; Zhu, Yi-An. (2014) Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations. Physical Chemistry, Chemical Physics - PCCP. volum 16 (34).
    Academic article
  • Venkatraman, Vishwesh; Åstrand, Per-Olof; Alsberg, Bjørn Kåre. (2014) Quantitative structure-property relationship modeling of Grätzel solar cell dyes. Journal of Computational Chemistry. volum 35 (3).
    Academic article

2013

  • Davari, Nazanin; Åstrand, Per-Olof; Ingebrigtsen, Stian; Unge, Mikael. (2013) Excitation energies and ionization potentials at high electric fields for molecules relevant for electrically insulating liquids. Journal of Applied Physics. volum 113.
    Academic article
  • Davari, Nazanin; Åstrand, Per-Olof; Van Voorhis, Troy. (2013) Field-dependent ionisation potential by constrained density functional theory. Molecular Physics. volum 111 (9-11).
    Academic article
  • Smalø, Hans Sverre; Åstrand, Per-Olof; Mayer, Alexandre. (2013) Combined nonmetallic electronegativity equalisation and point-dipole interaction model for the frequency-dependent polarisability. Molecular Physics. volum 111 (9-11).
    Academic article

Scientific articles

  • 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. volum 114.
    Academic article
  • 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. volum 120.
    Academic article
  • 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. volum 120 (40).
    Academic article
  • 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. volum 120.
    Academic article
  • 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. volum 119 (20).
    Academic article
  • 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. volum 119 (35).
    Academic article
  • 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. volum 5 (40).
    Academic article
  • 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. volum 119 (43).
    Academic article
  • 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. volum 1702:090061.
    Academic article
  • 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. volum 118 (41).
    Academic article
  • Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando. (2014) Thermo-molecular orientation effects in fluids of dipolar dumbbells. Physical Chemistry, Chemical Physics - PCCP. volum 16 (40).
    Academic article
  • Davari, Nazanin; Åstrand, Per-Olof; Unge, Mikael; Lundgaard, Lars Esben; Linhjell, Dag. (2014) Field-dependent molecular ionization and excitation energies: Implications for electrically insulating liquids. AIP Advances. volum 4 (3).
    Academic article
  • Haghdani, Shokouh; Davari, Nazanin; Sandnes, Runar; Åstrand, Per-Olof. (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. volum 118 (47).
    Academic article
  • Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De; Cheng, Hong-ye; Zhu, Yi-An. (2014) Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations. Physical Chemistry, Chemical Physics - PCCP. volum 16 (34).
    Academic article
  • Venkatraman, Vishwesh; Åstrand, Per-Olof; Alsberg, Bjørn Kåre. (2014) Quantitative structure-property relationship modeling of Grätzel solar cell dyes. Journal of Computational Chemistry. volum 35 (3).
    Academic article
  • Davari, Nazanin; Åstrand, Per-Olof; Ingebrigtsen, Stian; Unge, Mikael. (2013) Excitation energies and ionization potentials at high electric fields for molecules relevant for electrically insulating liquids. Journal of Applied Physics. volum 113.
    Academic article
  • Davari, Nazanin; Åstrand, Per-Olof; Van Voorhis, Troy. (2013) Field-dependent ionisation potential by constrained density functional theory. Molecular Physics. volum 111 (9-11).
    Academic article
  • Smalø, Hans Sverre; Åstrand, Per-Olof; Mayer, Alexandre. (2013) Combined nonmetallic electronegativity equalisation and point-dipole interaction model for the frequency-dependent polarisability. Molecular Physics. volum 111 (9-11).
    Academic article

Books

  • Åstrand, Per-Olof. (2016) Atomistic Models: Concepts in Computational Chemistry. bookboon.com. 2016. ISBN 978-87-403-1416-8.
    Text book

Part of book/report

  • Hestad, Øystein Leif Gurandsrud; Vuong, Au-Dung; Madshaven, Inge; Åstrand, Per-Olof Harald. (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.
    Academic chapter/article

Teaching

Courses

  • TKJ4510 - Applied Theoretical Chemistry, Specialization Project
  • TKJ4530 - Nanotechnology, Specialization Project
  • KJ2900 - Bachelor project in Chemistry
  • TKJ4205 - Molecular Modelling
  • KJ8205 - Advanced Molecular Modelling
  • TKJ4215 - Statistical Thermodynamics in Chemistry and Biology
  • KJ8902 - Molecular Modelling
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