K P Jensen Research

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REFERENCES

Reviewed international publications

33. L. T. Haahr, K. P. Jensen, J. Boesen, H. E. M. Christensen, J. Inorg. Biochem. 2010, 104, 136-145.

"Experimentally calibrated computational chemistry of tryptophan hydroxylase: Trans influence, hydrogen-bonding, and 18-electron rule govern O₂-activation"

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32. K. P. Jensen, J. Phys. Chem. A 2009, 113, 10133-10141.

"Metal-Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory"

31. K. P. Jensen, J. Cirera, J. Phys. Chem. A 2009, 113, 10033-10039.
"Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes"

30. K. P. Jensen, M. D. Clay, C. B. Bell, III, E. I. Solomon*, J. Am. Chem. Soc. 2009, 131, 12155-12171.
"Peroxo-Type Intermediates in Class I Ribonucleotide Reductase and Related Binuclear non-Heme Iron Enzymes"

29. K. P. Jensen*, "Computational Studies: Chemical Evolution of Metal Sites" in: Ed. E. I. Solomon; R. A. Scott; R. Bruce King, Computational Inorganic and Bioinorganic Chemistry: Chichester, UK: John Wiley & Sons, Ltd, pp. 373-386.

28. K. P. Jensen*, U. Ryde, Coord. Chem. Rev. 2009, 253, 769-778.
"Cobalamins uncovered by modern electronic structure calculations"

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27. K. P. Jensen*, B. L. Ooi, H. E. M. Christensen, J. Phys. Chem. A 2008, 112, 12829–12841.
"Computational Chemistry of Modified [MFe₃S₄] and [M₂Fe₂S₄] Clusters: Assessment of Trends in Electronic Structure and Properties"

26. K. P. Jensen*, Inorg. Chem. 2008, 47, 10357–10365.
"Bioinorganic Chemistry Modeled with the TPSSh Functional"

25. H. R. Hansen*, C. Hansen, K. P. Jensen, S. H. Hansen, S. Sturup, B. Gammelgaard, Analytical Chemistry 2008, 80, 5993-6000.

"Characterization of Sodium Stibogluconate by Online Liquid Separation Cell Technology Monitored by ICP-MS and ES-MS and Computational Chemistry"

24. K. P. Jensen, P. Rydberg, J. Heimdal, U. Ryde*, in: "Computational Modeling for Homogenous and Enzymatic Catalysis", Chapter 2, p. 27. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co. 2008. "A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands "

23. K. P. Jensen*, J. Phys. Chem. B 2008, 112, 1820-1827.
"Improved Interaction Potentials for Charged Residues in Proteins"
22. K. P. Jensen*, J. Inorg. Biochem. 2008, 102, 87-100.
"Computational studies of modified [Fe₃S₄] clusters: Why iron is optimal"

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21. W. L. Jorgensen*, K. P. Jensen, A. N. Alexandrova, J. Chem. Theor. Comput. 2007, 3, 1987 - 1992.
"Polarization Effect for Hydrogen-Bonded Complexes of Substituted Phenols with Water"
20. K. P. Jensen*, B. L. Ooi, H. E. M. Christensen, Inorg. Chem. 2007, 46, 8710-8716.
"Accurate Computation of Reduction Potentials of 4Fe-4S Clusters Indicates a Carboxylate Shift in P. furiosus Ferredoxin"
19. K. P. Jensen*, B. O. Roos, U. Ryde, J. Chem. Phys. 2007, 126, 014103.
"Performance of Density Functionals for First Row Transition Metals"
18. J. Heimdal, K. P. Jensen, A. Devarajan, U. Ryde*, J. Biol. Inorg. Chem. 2007, 12, 49-61.
"The role of axial ligands for the structure and function of chlorophylls"

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17. K. P. Jensen, W. L. Jorgensen*, J. Chem. Theory. Comput. 2006, 2, 1499-1509.
"Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions"
16. K. P. Jensen*, J. Inorg. Biochem. 2006, 100, 1436-1439.
"Iron-Sulfur clusters: Why iron?"
15. L. Rulisek, K. P. Jensen, K. Lundgren, U. Ryde*, J. Comput. Chem. 2006, 27, 1398–1414.
"The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations"

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14. K. P. Jensen, U. Ryde*, J. Porph. Phtalocyan. 2005, 9, 581-606.
"Chemical properties of tetrapyrrole systems with Fe, Co, and Ni"
13. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2005, 127, 9117-9128.
"How the Co-C bond is cleaved in B12 enzymes: A theoretical study"
12. K. P. Jensen*, J. Phys. Chem. B 2005, 109(20); 10505-10512.
"The electronic structure of Cob(I)alamin: The story of an unusual nucleophile"
11b. Erratum: K. P. Jensen, B. O. Roos, U. Ryde, Journal of Inorganic Biochemistry 2005, 99, 978.
11a. K. P. Jensen*, B. O. Roos, U. Ryde, Journal of Inorganic Biochemistry 2005, 99, 45–54.
"O₂-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods"
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10. K. P. Jensen, U. Ryde*, J. Biol. Chem. 2004, 279, 14561-14569.
"How heme binds O₂: Reasons for reversible binding and spin inversion"
9. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2003, 125(46); 13970-13971.
"Conversion of Homocysteine to Methionine by Methionine Synthase: A Density Functional Study"

8. F. Aquilante*, K. P. Jensen, B. O. Roos, Chem. Phys. Lett. 2003, 380(5-6), 689-698.
"The allyl radical revisited. Complete electronic spectrum from multiconfigurational second order perturbation theory"

7. K. P. Jensen, U. Ryde*, Mol. Phys. 2003, 13, 2003-2018.
"Importance of proximal hydrogen bonds in haem proteins"
6. K. P. Jensen, U. Ryde*, J. Phys. Chem B. 2003, 107(38), 7539-7545.
"Theoretical prediction of the Co-C bond strength in cobalamins"
5. K. P. Jensen, U. Ryde*, ChemBioChem 2003, 4, 413-424.
"Comparison of the chemical properties of iron and cobalt porphyrins and corrins"

4. L. O. Gerlach, J. S. Jacobsen, K. P. Jensen, M. R. Rosenkilde, R. T. Skerlj, U. Ryde, G. J. Bridger, T. W. Schwartz*, Biochemistry 2003, 42, 710-717.
"Metal-ion enhanced ligand binding of AMD3100 to the CXCR4 receptor"

3. K. P. Jensen, U. Ryde*, J. Mol. Struct. (Theochem) 2002, 585, 239-255.
"The axial N-Base is not important for Co-C bond cleavage in cobalamins"

2. K. P. Jensen*, K. V. Mikkelsen, Inorganica Chimica Acta 2001, 323(1-2), 5-15.
"Semi-empirical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring"

1. K. P. Jensen, S. P. A. Sauer, T. Liljefors, P.-O. Norrby*, Organometallics 2001, 20(3), 550-556.
"Theoretical investigation of steric and electronic effects in coenzyme B12 models"