Per-Olof Åstrand
Titel
Zitiert von
Zitiert von
Jahr
Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
C Ronne, L Thrane, PO Astrand, A Wallqvist, KV Mikkelsen, SR Keiding
JOURNAL OF CHEMICAL PHYSICS 107 (14), 5319-5331, 1997
6081997
THz Spectroscopy of Liquid H2O and D2O
C Rønne, PO Åstrand, SR Keiding
Physical Review Letters 82 (14), 2888-2891, 1999
4111999
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
2312000
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, 4001, 2002
2032002
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
2002000
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
1442001
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
1172000
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
1152000
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
1071995
Nonempirical intermolecular potentials for urea-water systems
PO Åstrand, A Wallqvist, G Karlström
Journal of Chemical Physics 100 (2), 1262-1273, 1994
881994
Zero-point vibrational effects on optical rotation
K Ruud, PR Taylor, PO Åstrand
Chemical physics letters 337 (1-3), 217-223, 2001
872001
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
852004
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
851995
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
822000
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
761991
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
742008
Complex formation between water and formamide
A Engdahl, B Nelander, PO Åstrand
The Journal of chemical physics 99 (7), 4894-4907, 1993
741993
Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide
PO Astrand, KV Mikkelsen, P Jorgensen, K Ruud, T Helgaker
Journal of Chemical Physics 108 (6), 2528-2537, 1998
731998
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
722000
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
711994
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