| 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 | 727 | 1997 |
| THz Spectroscopy of Liquid H2O and D2O C Rønne, PO Åstrand, SR Keiding Physical Review Letters 82 (14), 2888-2891, 1999 | 477 | 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 | 251 | 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 | 244 | 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 | 210 | 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 | 155 | 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 | 131 | 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 | 125 | 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 |
| 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 |
| 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 | 94 | 2008 |
| Zero-point vibrational effects on optical rotation K Ruud, PR Taylor, PO Åstrand Chemical Physics Letters 337 (1-3), 217-223, 2001 | 94 | 2001 |
| 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 | 92 | 2000 |
| Nonempirical intermolecular potentials for urea-water systems PO Åstrand, A Wallqvist, G Karlström Journal of Chemical Physics 100 (2), 1262-1273, 1994 | 88 | 1994 |
| 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 |
| 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 | 84 | 2000 |
| 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 | 76 | 1993 |
| Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule PO Åstrand, K Ruud, KV Mikkelsen, T Helgaker Journal of Chemical Physics 110 (19), 9463-9468, 1999 | 74 | 1999 |
Kurt V. MikkelsenProfessor of Theoretical Chemistry, Department of Chemistry, University of Copenhagen在 chem.ku.dk 的电子邮件经过验证
