Kongsted J - Search Results

1

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.

Hedegård ED, Olsen JM, Knecht S, Kongsted J, Jensen HJ. Hedegård ED, et al. Among authors: kongsted j. J Chem Phys. 2015 Mar 21;142(11):114113. doi: 10.1063/1.4914922. J Chem Phys. 2015. PMID: 25796237 Free article.

2

Linear response functions for a vibrational configuration interaction state.

Christiansen O, Kongsted J, Paterson MJ, Luis JM. Christiansen O, et al. Among authors: kongsted j. J Chem Phys. 2006 Dec 7;125(21):214309. doi: 10.1063/1.2400226. J Chem Phys. 2006. PMID: 17166023

3

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. J Chem Phys. 2007 Jan 21;126(3):034510. doi: 10.1063/1.2424713. J Chem Phys. 2007. PMID: 17249887

4

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: kongsted j. J Chem Phys. 2007 Apr 21;126(15):154112. doi: 10.1063/1.2711182. J Chem Phys. 2007. PMID: 17461619

5

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.

Møgelhøj A, Aidas K, Mikkelsen KV, Sauer SP, Kongsted J. Møgelhøj A, et al. Among authors: kongsted j. J Chem Phys. 2009 Apr 7;130(13):134508. doi: 10.1063/1.3098255. J Chem Phys. 2009. PMID: 19355752

6

On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.

Aidas K, Mikkelsen KV, Kongsted J. Aidas K, et al. Among authors: kongsted j. Phys Chem Chem Phys. 2010 Jan 21;12(3):761-8. doi: 10.1039/b915604f. Epub 2009 Nov 27. Phys Chem Chem Phys. 2010. PMID: 20066363

7

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein.

Rocha-Rinza T, Sneskov K, Christiansen O, Ryde U, Kongsted J. Rocha-Rinza T, et al. Among authors: kongsted j. Phys Chem Chem Phys. 2011 Jan 28;13(4):1585-9. doi: 10.1039/c0cp01075h. Epub 2010 Dec 6. Phys Chem Chem Phys. 2011. PMID: 21132197

8

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.

Kjær H, Sauer SP, Kongsted J. Kjær H, et al. Among authors: kongsted j. J Chem Phys. 2011 Jan 28;134(4):044514. doi: 10.1063/1.3546033. J Chem Phys. 2011. PMID: 21280755

9

The polarizable embedding coupled cluster method.

Sneskov K, Schwabe T, Kongsted J, Christiansen O. Sneskov K, et al. Among authors: kongsted j. J Chem Phys. 2011 Mar 14;134(10):104108. doi: 10.1063/1.3560034. J Chem Phys. 2011. PMID: 21405157

10

Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution.

Arul Murugan N, Kongsted J, Rinkevicius Z, Aidas K, Mikkelsen KV, Ågren H. Arul Murugan N, et al. Among authors: kongsted j. Phys Chem Chem Phys. 2011 Jul 21;13(27):12506-16. doi: 10.1039/c1cp20611g. Epub 2011 Jun 9. Phys Chem Chem Phys. 2011. PMID: 21660320

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