Mikkelsen KV - Search Results

1

Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.

Kongsted J, Pedersen TB, Jensen L, Hansen AE, Mikkelsen KV. Kongsted J, et al. Among authors: mikkelsen kv. J Am Chem Soc. 2006 Jan 25;128(3):976-82. doi: 10.1021/ja056611e. J Am Chem Soc. 2006. PMID: 16417389

2

Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods.

Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Kongsted J, et al. Among authors: mikkelsen kv. J Chem Phys. 2004 Feb 22;120(8):3787-98. doi: 10.1063/1.1642593. J Chem Phys. 2004. PMID: 15268543

3

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study.

Kongsted J, Osted A, Mikkelsen KV, Astrand PO, Christiansen O. Kongsted J, et al. Among authors: mikkelsen kv. J Chem Phys. 2004 Nov 1;121(17):8435-45. doi: 10.1063/1.1804957. J Chem Phys. 2004. PMID: 15511167

4

Two-photon photosensitized production of singlet oxygen in water.

Frederiksen PK, McIlroy SP, Nielsen CB, Nikolajsen L, Skovsen E, Jørgensen M, Mikkelsen KV, Ogilby PR. Frederiksen PK, et al. Among authors: mikkelsen kv. J Am Chem Soc. 2005 Jan 12;127(1):255-69. doi: 10.1021/ja0452020. J Am Chem Soc. 2005. PMID: 15631475

5

Uptake of phenol on aerosol particles.

Falsig H, Gross A, Kongsted J, Osted A, Sloth M, Mikkelsen KV, Christiansen O. Falsig H, et al. Among authors: mikkelsen kv. J Phys Chem A. 2006 Jan 19;110(2):660-70. doi: 10.1021/jp0536201. J Phys Chem A. 2006. PMID: 16405338

6

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method.

Osted A, Kongsted J, Mikkelsen KV, Astrand PO, Christiansen O. Osted A, et al. Among authors: mikkelsen kv. J Chem Phys. 2006 Mar 28;124(12):124503. doi: 10.1063/1.2176615. J Chem Phys. 2006. PMID: 16599693

7

Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution.

Aidas K, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Aidas K, et al. Among authors: mikkelsen kv. J Phys Chem A. 2005 Sep 8;109(35):8001-10. doi: 10.1021/jp0527094. J Phys Chem A. 2005. PMID: 16834182

8

Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water.

Paterson MJ, Kongsted J, Christiansen O, Mikkelsen KV, Nielsen CB. Paterson MJ, et al. Among authors: mikkelsen kv. J Chem Phys. 2006 Nov 14;125(18):184501. doi: 10.1063/1.2363997. J Chem Phys. 2006. PMID: 17115759

9

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Kongsted J, et al. Among authors: mikkelsen kv. J Chem Phys. 2007 Jan 21;126(3):034510. doi: 10.1063/1.2424713. J Chem Phys. 2007. PMID: 17249887

10

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.

Nielsen CB, Christiansen O, Mikkelsen KV, Kongsted J. Nielsen CB, et al. Among authors: mikkelsen kv. J Chem Phys. 2007 Apr 21;126(15):154112. doi: 10.1063/1.2711182. J Chem Phys. 2007. PMID: 17461619

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