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