Per-Olof Åstrand

Publication list

Papers published in international journals

1. Åstrand P.-O., Karlström G., A bound HCl^- species: an ab initio quantum-chemical study, Chem. Phys. Lett. 175, 624-628, 1990
2. Åstrand P.-O., Wallqvist A., Karlström G., On the basis set superposition error in the evaluation of water dimer interactions, J. Phys. Chem. 95, 6395-6396, 1991
3. Åstrand P.-O., Wallqvist A., Karlström G., Intermolecular interactions of urea and water, J. Chim. Phys. 88, 2457-2464, 1991
4. Åstrand P.-O., Wallqvist A., Karlström G., Linse P., Properties of urea-water solvation calculated from a new ab initio polarizable intermolecular potential, J. Chem. Phys. 95, 8419-8429, 1991
5. Åstrand P.-O., Karlström G., Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation, Mol. Phys. 77, 143-155, 1992
6. Engdahl A., Nelander B., Åstrand P.-O., Complex formation between water and formamide, J. Chem. Phys. 99, 4894-4907, 1993
7. Åstrand P.-O., Wallqvist A., Karlström G., Nonempirical intermolecular potentials for urea-water systems, J. Chem. Phys. 100, 1262-1273, 1994
8. Mikkelsen K. V., Linse P., Åstrand P.-O., Karlström G., Molecular dynamics simulation of the solvation of benzene anion. Structural and dynamical aspects, J. Phys. Chem. 98, 8209-8215, 1994
9. Åstrand P.-O., Wallqvist A., Karlström G., Molecular dynamics simulations of 2 m aqueous urea solutions, J. Phys. Chem. 98, 8224-8233, 1994
10. Åstrand P.-O., Karlström G., Engdahl A., Nelander B., Novel model for calculating the intermolecular part of the infrared spectrum for molecular complexes, J. Chem. Phys. 102, 3534-3554, 1995
11. Åstrand P.-O., Linse P., Karlström G., Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities, Chem. Phys. 191, 195-202, 1995
12. Wallqvist A., Åstrand P.-O., Liquid densities and structural properties of molecular models of water, J. Chem. Phys. 102, 6559-6565, 1995
13. Åstrand P.-O., Mikkelsen K. V., Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule, J. Chem. Phys. 104, 648-653, 1996
14. Engkvist O., Åstrand P.-O., Karlström G., Intermolecular potential for the 1,2-dimethoxyethane-water complex, J. Phys. Chem. 100, 6950-6957, 1996
15. Åstrand P.-O., Mikkelsen K. V., Ruud K., Helgaker T., Magnetizabilities and nuclear shielding constants of the fluoromethanes in the gas phase and solution, J. Phys. Chem. 100, 19771-19782, 1996
16. Ruud K., Åstrand P.-O., Helgaker T., Mikkelsen K. V., Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule, J. Mol. Struct. (THEOCHEM) 388, 231-235, 1996
17. Åstrand P.-O., Ruud K., Mikkelsen K. V., Helgaker T., The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule, Chem. Phys. Lett. 271, 163-166, 1997
18. Nymand T. M., Åstrand P.-O., Mikkelsen K. V., Chemical shifts in liquid water calculated by molecular dynamics simulations and shielding polarizabilities, J. Phys. Chem. B 101, 4105-4110, 1997
19. Åstrand P.-O., Ruud K., Mikkelsen K. V., Helgaker T., Electric and magnetic properties of the nitroethene molecule, Mol. Phys. 92, 89-96, 1997
20. Nymand T. M., Åstrand P.-O., Electric field-gradient contributions to the chemical shifts of liquid water, J. Chem. Phys. 106, 8332-8338, 1997
21. Nymand T. M., Åstrand P.-O., Calculation of the geometry of the water molecule in liquid water, J. Phys. Chem. A 101, 10039-10044, 1997
22. Rønne C., Thrane L., Åstrand P.-O., Wallqvist A., Mikkelsen K. V., Keiding S. R., Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation, J. Chem. Phys. 107, 5319-5331, 1997
23. Åstrand P.-O., Mikkelsen K. V., Jørgensen P., Ruud K., Helgaker T., Solvent effects on nuclear shieldings and spin-spin couplings of hydrogen selenide, J. Chem. Phys. 108, 2528-2537, 1998
24. Åstrand P.-O., Mikkelsen K. V., Atomic magnetizabilities of benzene and the fluoro- and chlorobenzenes, Magn. Reson. Chem. 36, 92-97, 1998
25. Åstrand P.-O., Ruud K., Mikkelsen K. V., Helgaker T., Atomic charges of the water molecule and the water dimer, J. Phys. Chem. A 102, 7686-7691, 1998
26. Sylvester-Hvid K. O., Åstrand P.-O., Ratner M. A., Mikkelsen K. V., Molecular polarizability: Are substituent contributions additive?, J. Phys. Chem. A 103, 1818-1821, 1999
27. Rønne C., Åstrand P.-O., Keiding S. R., THz-spectroscopy of H₂O(l) and D₂O(l), Phys. Rev. Lett. 82, 2888-2891, 1999
28. Åstrand P.-O., Ruud K., Mikkelsen K. V., Helgaker T., Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule, J. Chem. Phys., 110, 9463-9468, 1999
29. Nymand T. M., Mikkelsen K. V., Åstrand P.-O., Billing G. D., Dynamical model for S_N2 reactions in microsolution: The Cl^- + CH₃Cl -> ClCH₃ + Cl^- reaction. Molecular dynamics simulation of reaction clusters, Acta Chem. Scand. 53, 1043-1053, 1999
30. Åstrand P.-O., Ruud K., Sundholm D., A modified variation-perturbation approach to zero-point vibrational motion, Theor. Chem. Acc. 103, 365-373, 2000
31. Åstrand P.-O., Ruud K., Taylor P. R., Calculation of the vibrational wave function of polyatomic molecules, J. Chem. Phys. 112, 2655-2667, 2000
32. Ruud K., Åstrand P.-O., Taylor P. R., An efficient approach for calculating vibrational wave function parameters and zero-point vibrational corrections to molecular properties of polyatomic molecules, J. Chem. Phys. 112, 2668-2683, 2000
33. Jensen L., Åstrand P.-O., Sylvester-Hvid K. O., Mikkelsen K. V., Frequency-dependent molecular polarizability calculated within an interaction model, J. Phys. Chem. A. 104, 1563-1569, 2000
34. Åstrand P.-O., Ramanujam P. S., Hvilsted S., Bak K. L., Sauer S. P. A., Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials, J. Am. Chem. Soc. 122, 3482-3487, 2000
35. Åstrand P.-O., Sommer-Larsen P., Hvilsted S., Ramanujam P. S., Bak K. L., Sauer S. P. A., Five-membered rings as diazo components in optical data storage devices: An ab initio investigation of the lowest singlet excitation energies, Chem. Phys. Lett. 325, 115-119, 2000
36. Pötschke D., Hickl P., Ballauff M., Åstrand P.-O., Pedersen J. S., Analysis of the conformation of worm-like chains by small-angle scattering: Monte-Carlo simulations in comparison to analytical theory, Macromol. Theory Simul. 9, 345-353, 2000
37. Brdarski S., Åstrand P.-O., Karlström G., The inclusion of electron correlation in intermolecular potentials: Applications to the formamide dimer and liquid formamide, Theor. Chem. Acc. 105, 7-14, 2000
38. Jensen L., Schmidt O. H., Mikkelsen K. V., Åstrand P.-O., Static and frequency-dependent  polarizability tensors for carbon nanotubes, J. Phys. Chem. B 104, 10462-10466, 2000
39. Engkvist O., Åstrand P.-O., Karlström G., Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations, Chem. Rev. 100, 4087-4108, 2000
40. Nymand T. M., Linse P., Åstrand P.-O., A comparison of effective and and polarizable intermolecular potentials in simulations: Liquid water as a test case, Mol. Phys. 99, 335-348, 2001
41. Ruud K., Taylor P. R., Åstrand P.-O., Zero-point vibrational effects on optical rotation, Chem. Phys. Lett. 337, 217-223, 2001
42. Ruud K., Åstrand P.-O., Taylor P. R., Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations, J. Am. Chem. Soc. 123, 4826-4833, 2001
43. Åstrand P.-O., Bak K. L., Sauer S. P. A., Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures, Chem. Phys. Lett. 343, 171-177, 2001
44. Jensen L.,  Åstrand P.-O., Mikkelsen K. V., An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities, Int. J. Quant. Chem. 84, 513-522, 2001
45. Kongsted J., Osted A., Jensen L., Åstrand P.-O., Mikkelsen K. V., Frequency-dependent polarizability of boron nitride nanotubes: A theoretical study, J. Phys. Chem. B 105, 10243-10248, 2001
46. Ruud K., Åstrand P.-O., Taylor P. R., Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule, J. Phys. Chem. A, 105, 9926-9930, 2001
47. Jensen L., Åstrand P.-O., Osted A., Kongsted J., Mikkelsen K. V., Polarizability of molecular clusters as calculated by a dipole interaction model, J. Chem. Phys. 116, 4001-4010, 2002

Submitted papers

• Sylvester-Hvid K. O., Nymand T. M., Åstrand P.-O., Mikkelsen K. V., Refractive index of liquid water in different solvent models, J. Phys. Chem., accepted
• Brdarski S., Åstrand P.-O., Karlström G., Dependence of the structure and diffusion of liquid water on the repulsive part of the intermolecular potential, submitted
• Ruud K., Åstrand P.-O., Taylor P. R., Zero-point vibrational effects on molecular properties in polyatomic molecules, J. Comp. Meth. Sci. Eng., accepted
• Åstrand P.-O., Lefmann K., Farhi E., Nielsen K., Skårup P., New features in McStas, version 1.5, Appl. Phys. A, accepted
• Åstrand P.-O., Ruud K., Zero-point vibrational contributions to fluorine shieldings in organic molecules, submitted

Other publications

• Åstrand P.-O., Hydrogen bonding as described by perturbation theory, Ph. D. thesis, Lund University, 1994. The thesis was defended 6 December, 1994 with Professor A. David Buckingham, Cambridge as my opponent.
• Linse P., Wallqvist A., Åstrand P.-O., Nymand T. M., Lobaskin V., MOLSIM version 2.6.0, Lund University, 1998
• Taylor P. R., Ruud K., Åstrand P.-O., The effects of vibration on molecular properties, Abstr. Pap. Am. Chem. Soc. 221, 46-PHYS, 2001
• McStas reports
• Åstrand P.-O., Lefmann K., Nielsen K., Monte Carlo simulations of neutron scattering instruments. In Proceedings of the International workshop on new opportunities in single crystal spectroscopy with neutrons, J. Füzi and L. Rosta (eds.), KFKI-2001-01/E report, Balaton, Hungary, 2001. ISBN 963-372-625-5
• Åstrand P.-O., Lefmann K., Nielsen K., The philosophy of McStas. In Proceedings from Workshop on VITESS 2.0 and other packages for simulations of neutron scattering, ESS report, Berlin, Germany, 2001 (To appear)
• Åstrand P.-O., Lefmann K., Farhi E., Nielsen K., User and programmers guide to the neutron ray-tracing package McStas, version 1.5, Risø Report Risø-R-1288(EN), Roskilde, Denmark, 2001. ISBN 87-550-2929-9. ISSN-0106-2840