Per-Olof Åstrand
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
Publications
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/Conference paper
-
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.
Textbook
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
Journal publications
-
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.
Textbook
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/Conference paper
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