Per-Olof Åstrand

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Kurt V. MikkelsenProfessor of Theoretical Chemistry, Department of Chemistry, University of CopenhagenVerified email at chem.ku.dk
Kenneth RuudHylleraas Centre for Quantum Molecular Sciences, University of Tromsø-The Arctic University ofVerified email at uit.no
Lasse JensenProfessor of Chemistry, Penn StateVerified email at chem.psu.edu
Anders WallqvistUnited States Army Medical Research and Development CommandVerified email at bhsai.org
De ChenNorwegian university of science and technologyVerified email at nt.ntnu.no
Trygve HelgakerUniversity of OsloVerified email at kjemi.uio.no
Øystein L. G. HestadProfessorVerified email at ntnu.no
Nazanin DavariPhDVerified email at ntnu.no
Mikael UngeNKTVerified email at nkt.com
Jacob KongstedUniverity of Southern DenmarkVerified email at sdu.dk
Søren Rud KeidingProfessorVerified email at ase.au.dk
Henrik KochNorwegian University of Science and TechnologyVerified email at ntnu.no
Stephan P. A. SauerProfessor, Department of Chemistry, University of CopenhagenVerified email at kiku.dk
Keld Lars BakAssociate Professor, Aarhus UniversityVerified email at ase.au.dk
Lars ThraneCase Western Reserve UniversityVerified email at post.tele.dk
Christopher D. DaubUniversity Researcher, University of Helsinki Department of ChemistryVerified email at helsinki.fi
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Verified email at astrazeneca.com
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
William A Goddard IIIProfessor Chemistry, Materials Science, Applied PhysicsVerified email at caltech.edu
Magnus RonningProfessor in Chemical Engineering at Norwegian University of Science and Technology, NTNUVerified email at ntnu.no

Per-Olof Åstrand

NTNU - Norwegian University of Science and Technology

Verified email at ntnu.no - Homepage

Molecular Modeling Quantum Chemistry Molecular Dynamics


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Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation C Rønne, L Thrane, PO Åstrand, A Wallqvist, KV Mikkelsen, SR Keiding The Journal of Chemical Physics 107 (14), 5319-5331, 1997	735	1997
THz Spectroscopy of Liquid H2O and D2O C Rønne, PO Åstrand, SR Keiding Physical Review Letters 82 (14), 2888-2891, 1999	480	1999
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules K Ruud, PO Åstrand, PR Taylor The Journal of Chemical Physics 112 (6), 2668-2683, 2000	252	2000
Polarizability of molecular clusters as calculated by a dipole interaction model L Jensen, PO Åstrand, A Osted, J Kongsted, KV Mikkelsen The Journal of Chemical Physics 116 (10), 4001-4010, 2002	247	2002
Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations O Engkvist, PO Åstrand, G Karlström Chemical Reviews 100 (11), 4087-4108, 2000	211	2000
Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations K Ruud, PO Åstrand, PR Taylor Journal of the American Chemical Society 123 (20), 4826-4833, 2001	156	2001
Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials PO Åstrand, PS Ramanujam, S Hvilsted, KL Bak, SPA Sauer Journal of the American Chemical Society 122 (14), 3482-3487, 2000	133	2000
Calculation of the vibrational wave function of polyatomic molecules PO Åstrand, K Ruud, PR Taylor The Journal of Chemical Physics 112 (6), 2655-2667, 2000	126	2000
Novel model for calculating the intermolecular part of the infrared spectrum for molecular complexes PO Åstrand, G Karlström, A Engdahl, B Nelander The Journal of Chemical Physics 102 (9), 3534-3554, 1995	112	1995
Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets CF Sanz-Navarro, PO Åstrand, De Chen,, M Rønning, ACT van Duin, ... The Journal of Physical Chemistry A 112 (7), 1392-1402, 2008	97	2008
Solvent effects on the n→ π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study J Kongsted, A Osted, KV Mikkelsen, PO Åstrand, O Christiansen The Journal of Chemical Physics 121 (17), 8435-8445, 2004	95	2004
Static and frequency-dependent polarizability tensors for carbon nanotubes L Jensen, OH Schmidt, KV Mikkelsen, PO Åstrand The Journal of Physical Chemistry B 104 (45), 10462-10466, 2000	95	2000
Zero-point vibrational effects on optical rotation K Ruud, PR Taylor, PO Åstrand Chemical Physics Letters 337 (1-3), 217-223, 2001	94	2001
Nonempirical intermolecular potentials for urea-water systems PO Åstrand, A Wallqvist, G Karlström Journal of Chemical Physics 100 (2), 1262-1273, 1994	89	1994
Frequency-dependent molecular polarizability calculated within an interaction model L Jensen, PO Åstrand, KO Sylvester-Hvid, KV Mikkelsen The Journal of Physical Chemistry A 104 (7), 1563-1569, 2000	87	2000
Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities PO Åstrand, P Linse, G Karlström Chemical physics 191 (1-3), 195-202, 1995	85	1995
Properties of urea–water solvation calculated from a new ab initio polarizable intermolecular potential PO Åstrand, A Wallqvist, G Karlström, P Linse The Journal of chemical physics 95 (11), 8419-8429, 1991	83	1991
Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide PO Åstrand, KV Mikkelsen, P Jørgensen, K Ruud, T Helgaker Journal of Chemical Physics 108 (6), 2528-2537, 1998	81	1998
Complex formation between water and formamide A Engdahl, B Nelander, PO Åstrand The Journal of chemical physics 99 (7), 4894-4907, 1993	78	1993
Molecular dynamics simulations of 2 m aqueous urea solutions PO Åstrand, A Wallqvist, G Karlström The Journal of Physical Chemistry 98 (33), 8224-8233, 1994	75	1994

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