Publication list for Frank Jensen

Last update: Nov. 20, 2019


Publications in International Journals

1) F. Jensen, C. S. Foote "Chemistry of Singlet Oxygen. 48. Isolation and Structure of the Primary Photoproducts from Photooxidation of 3,5-di-tert-butyl-catechol. " Photochem. Photobio. 46 (1987) 325-330.

2) F. Jensen, C. S. Foote "Chemistry of Singlet Oxygen. 49. Photooxidation of Thiiranes." J. Am. Chem. Soc. 109 (1987) 1478-1485.

3) F. Jensen, K. N. Houk "Correlated Transition Structure for the [1,5]-Hydrogen Shift." J. Am. Chem. Soc. 109 (1987) 3139-3140.

4) F. Jensen, C. S. Foote "Reaction of 4-Phenyl-1,2,4-triazoline-3,5-dione with Substituted Butadienes. A Nonconcerted Diels-Alder Reaction." J. Am. Chem. Soc. 109 (1987) 6376-6385.

5) R. L. Vance, N. G. Rondan, K. N. Houk, F. Jensen, W. T. Borden, A. Komornicki, E. Wimmer "Transition Structure for the Claisen Rearrangement." J. Am. Chem. Soc. 110 (1988) 2314-2315.

6) F. Jensen, C. S. Foote "Reaction of Singlet Oxygen with Organic Sulfides. A Theoretical Study." J. Am. Chem. Soc. 110 (1988) 2368-2375.

7) K. Yamaguchi, F. Jensen, A. Dorigo, K. N. Houk "A Spin Correction Procedure for Unrestricted Hartree-Fock and Møller-Plesset Wave Functions for Singlet Diradicals and Polyradicals." Chem. Phys. Lett. 149 (1988) 537-542.

8) K. Pluta, K. V. Andersen, F. Jensen, J. Becher "Nucleophilic Tele-substitution in 2-Chloro-3-formylindoles via Ring Opening-Ring Closure." J. Chem. Soc., Chem. Com. (1988) 1583-1584.

9) M. D. Miller, F. Jensen, O. L. Chapman, K. N. Houk "Influence of Basis Sets and Electron Correlation on Theoretically Predicted Infrared Intensities." J. Phys. Chem. 93 (1989) 4495-4502.

10) F. Jensen "The Walk Rearrangement in Bicyclo[2.1.0]pent-2-ene. An MCSCF Study." J. Am. Chem. Soc. 111 (1989) 4643-4647.

11) J. Geertsen, F. Jensen, G. E. Scuseria "Calculation of Electric Dipole Moments from the Polarization Propagator. Theory and Applications." J. Chem. Phys. 91 (1989) 364-367.

12) S. Bøwadt, F. Jensen "MNDO Calculations on Tetrathiafulvalenes." Synth. Metals 32 (1989) 179-190.

13) F. Jensen "The [1,3]-Hydrogen Shift in Cyclopropene. Does it Exist?" Chem. Phys. Lett. 161 (1989) 368-374.

14) M. Lehd, F. Jensen "AM1 Calculations of Substituent Effects in Retro-Diels-Alder Reactions." J. Org. Chem. 55 (1990) 1034-1040.

15) F. Jensen, J. Oddershede "Structure and Spectra of ClO Dimers." J. Phys. Chem. 94 (1990) 2235-2237.

16) Y. Li, X. Wang, F. Jensen, K. N. Houk, G. A. Olah "Energies and Properties of Ions Involved in Electrophilic Halogenations: Singlet and Triplet States of Halogen Cations (X+, X3+ and X42+) and Hydrohalonium Ions (HX2+ and H2X+)." J. Am. Chem. Soc. 112 (1990) 3922-3926.

17) F. Jensen "A Remarkable Large Effect of Spin Contamination on Calculated Vibrational Frequencies." Chem. Phys. Lett. 169 (1990) 519-528.

18) M. Lehd, F. Jensen "Improved Radical Stabilization Energies." J. Org. Chem. 56 (1991) 884-885, 3198.

19) M. Orfanopoulos, M. Stratakis, Y. Elemes, F. Jensen "Do Rotational Barriers Dictate the Regioselectivity in the Ene Reaction of Singlet Oxygen and Triazolinediones with Alkenes?" J. Am. Chem. Soc. 113 (1991) 3180-3181.

20) G. E. Scuseria, M. D. Miller, F. Jensen, J. Geertsen "The Dipole Moment of Carbon Monoxide." J. Chem. Phys. 94 (1991) 6660-6663.

21) M. Lehd, F. Jensen "A General Procedure for Obtaining Wave Functions Obeying the Virial Theorem." J. Comp. Chem. 12 (1991) 1089-1096.

22) F. Jensen "Locating Minima on Seams of Intersecting Potential Energy Surfaces. An Application to Transition Structure Modeling." J. Am. Chem. Soc. 114 (1992) 1596-1603.

23) T. K. Hansen, M. V. Lakshmikantham, M. P. Cava, R. E. Niziurski-Mann, F. Jensen, J. Becher "New Extended -Electron Donors. Tetrathiafulvalene Systems with Heterocyclic Spacer Groups" J. Am. Chem. Soc. 114 (1992) 5035-5039.

24) F. Jensen "A Theoretical Study of Steric Effects in SN2 Reactions." Chem. Phys. Lett. 196 (1992) 368-376.

25) F. Jensen "Structure and Stabilities of Glycine and Methyl Glycine Complexes with H+, Li+ and Na+." J. Am. Chem. Soc. 114 (1992) 9533-9537.

26) F. Jensen "The Reaction of Organic Sulfides with Singlet Oxygen. A Theoretical Study Including Electron Correlation." J. Org. Chem. 57 (1992) 6478-6487.

27) F. Jensen, H. Toftlund "Structure and Stability of C24 and B12N12 Isomers." Chem. Phys. Lett. 201 (1993) 89-96.

28) T. K. Hansen, T. Jørgensen, F. Jensen, P. H. Thygensen, K. Christiansen, M. B. Hursthouse, M. E. Harman, M. A. Malik, B. Girmay, A. E. Underhill, M. Begtrup, J. D. Kilburn, K. Belmore, P. Roepstorff, J. Becher "Crown Ether Annelated Tetrathiafulvalenes. 2" J. Org. Chem. 58 (1993) 1359-1366.

29) F. Jensen "The Stability of Cage and Ring Isomers for Carbon and Boron Nitride Clusters." Chem. Phys. Lett. 209 (1993) 417-422.

30) A. L. Nivorozhkin, H. Toftlund, P. Stein, F. Jensen "Influence of the Chalcogenocarbonyl Group on the Structure of Heterocyclic Analogues of ß-Tricarbonyl Compounds. Synthesis and Structural Features of Shiff Bases Derived from 3-Formyl-4-Thio(seleno)coumarin."J. Chem. Soc. Perkin Trans. 2 (1993) 2423-2428.

31) S. S. Glad, F. Jensen "Ab Initio Study of the Nucleophilic Ring Opening of Ethylene Oxide. Connection Between Secondary Isotope Effects and Transition Structures." J. Chem. Soc. Perkin Trans. 2 (1994) 871-876.

32) S. S. Glad, F. Jensen "Inference of Transition State Geometries from Kinetic Isotope Effects: An Ab Initio Study of an E2 Model System." J. Am. Chem. Soc. 116 (1994) 9302-9310.

33) F. Jensen "Transition Structure Modeling by Intersecting Potential Energy Surfaces." J. Comp. Chem. 15 (1994) 1199-1216.

34) F. Jensen "Locating Transition Structures by Mode Following. A Comparison of Six Methods on the Ar8 Lennard-Jones Potential." J. Chem. Phys. 102 (1995) 6706-6718.

35) F. Jensen "A Theoretical Study of the Allene Effect in [1,n]-Sigmatropic Hydrogen Shifts." J. Am. Chem. Soc. 117 (1995) 7487-7492, 118 (1996) 297.

36) J. Medrano, J. E. Mark, F. Jensen, F. Molnar "Physical Basis for the Small Bandgap Observed in Some Novel Organic Polyradicals." Comp. Pol. Sci. 5 (1995) 71-75.

37) M. Nissum, O. F. Nielsen, F. Jensen, P. W. Jensen "Surface-Enhanced Raman Spectroscopic Investigation of Thiazole Orange Derivatives Using Visible and Near-Infrared Excitation." J. Raman Spec. 26 (1995) 1009-1017.

38) K. Bondensgård, F. Jensen "Gradient Extremal Bifurcation and Turning Points. An Application to the H2CO Potential Energy Surface." J. Chem. Phys. 104 (1996) 8025-8031.

39) A. Greer, F. Jensen, E. L. Clennan "Ring Strain Effect of the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen." J. Org. Chem. 61 (1996) 4107-4110.

40) S. S. Glad, F. Jensen "Basis Set and Correlation Effects on Transition State Geometries and Kinetic Isotope Effects." J. Phys. Chem. 100 (1996) 16892-16898.

41) F. Jensen "The Magnitude of Intramolecular Basis Set Superposition Error." Chem. Phys. Lett. 261 (1996) 633-636.

42) P. Aa. Nielsen, S. S. Glad, F. Jensen "Influence of Substituents on Kinetic Isotope Effects." J. Am. Chem. Soc. 118 (1996) 10577-10583.

43) S. S. Glad, F. Jensen "Transition State Looseness and -Secondary Kinetic Isotope Effects." J. Am. Chem. Soc. 119 (1997) 227-232.

44) S. S. Glad, F. Jensen "Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems." J. Org. Chem. 62 (1997) 253-260.

45) F. Jensen "Conformations of Glycolic Acid." Acta Chem. Scand. 51 (1997) 439-441.

46) A. Greer, C. Ming-Fang, F. Jensen, E. L. Clennan "Experimental and ab Initio Computational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives." J. Am. Chem. Soc. 119 (1997) 4380-4387.

47) A. Nicolaides, D. M. Smith, F. Jensen, L. Radom "Adiabatic and Vertical Ionizations of the Phenyl Radical. The Triplet-Singlet Gap in Phenyl Cation and Other Excited States." J. Am. Chem. Soc. 119 (1997) 8083-8088.

48) F. Jensen, H. Koch "C24. Ring or Fullerene?" J. Chem. Phys. 108 (1998) 3213-3217.

49) E. L. Clennan, M.-F. Chen, A. Greer, F. Jensen "Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids." J. Org. Chem. 63 (1998) 3397-3402.

50) F. Jensen, A. Greer, E. L. Clennan "The Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism." J. Am. Chem. Soc. 120 (1998) 4439-4449.

51) F. Jensen "Stationary Points on the H2CO Potential Energy Surface. Dependence on Theoretical Level." Theor. Chem. Acc. 99 (1998) 295-300.

52) F. Jensen "The Basis Set Convergence of the Hartree-Fock Energy for H2." J. Chem. Phys. 110 (1999) 6601-6605.

53) J. O. Jeppesen, K. Takimiya, F. Jensen, J. Becher "Pyrrolo Annelated Tetrathiafulvalenes: The Parent Systems." Org. Lett. 1 (1999) 1291-1294.

54) K. Aa. Christensen, F. Jensen "The Basis Set Convergence of the Density Functional Energy for H2." Chem. Phys. Lett. 317 (2000) 400-403.

55) J. O. Jeppesen, K. Takimiya, F. Jensen, T. Brimert, K. Nielsen, N. Thorup, J. Becher "Pyrrolo Annelated Tetrathiafulvalenes: The Parent Systems." J. Org. Chem. 65 (2000) 5794-5805.

56) F. Jensen "The Basis Set Convergence of the Hartree-Fock Energy for H3+, Li2 and N2." Theo. Chem. Acc. 104 (2000) 484-490.

57) A. A. Mohamed, F. Jensen "Steric Effects in SN2 Reactions. The Influence of Microsolvation." J. Phys. Chem. A 105 (2001) 3259-3268.

58) F. Jensen "Polarization Consistent Basis Sets. Principles." J. Chem. Phys. 115 (2001) 9113-9125; 116 (2002) 3502.

59) F. Jensen "Polarization Consistent Basis Sets. II. Estimating the Kohn-Sham Basis Set Limit." J. Chem. Phys. 116 (2002) 7372-7379.

60) F. Kjeldsen, K. F. Haselmann, B. A. Budnik, F. Jensen, R. A. Zubarev "Dissociative Capture of Hot (3-13 eV) Electrons by Polypeptide Polycations: An Efficient Process Accompanied by Secondary Fragmentation." Chem. Phys. Lett. 356 (2002) 201-206.

61) F. Jensen "Polarization Consistent Basis Sets III. The Importance of Diffuse Functions." J. Chem. Phys. 117 (2002) 9234-9240.

62) R. A. Zubarev, K. F. Haselmann, B. Budnik, F. Kjeldsen, F. Jensen "Towards an Understanding of the Mechanism of Electron-capture Dissociation: A Historical Perspective and Modern Ideas." Eur. J. Mass Spec. 8 (2002) 337-349.

63) K. F. Haselmann, T. J. D. Jorgensen, B. A. Budnik, F. Jensen, R. A. Zubarev "Electron Capture Dissociation of Weakly Bound Polypeptide Polycationic Complexes." Rapid Comm. Mass Spec. 16 (2002) 2260-2265.

64) F. Jensen "Polarization Consistent Basis Sets IV. The Basis Set Convergence of Equilibrium Geometries, Harmonic Vibrational Frequencies and Intensities." J. Chem. Phys. 118 (2003) 2459-2463.

65) F. Jensen, P.-O. Norrby "Transition States from Empirical Force Fields." Theo. Chem. Acc. 109 (2003) 1-7.

66) P. T. Olsen, F. Jensen "Modelling Chemical Reactions for Conformationally Mobile Systems with Force Field Methods." J. Chem. Phys. 118 (2003) 3523-3531.

67) F. Jensen "The Influence of Isotopomers on Calculated Thermodynamic Quantities." Mol. Phys. 101 (2003) 2315-2318.

68) F. Jensen "Using Force Field Methods for Locating Transition Structures." J. Chem. Phys. 119 (2003) 8804-8808.

69) J. Bjernemose, E. Frandsen, F. Jensen, C. Th. Pedersen "The Structure of Higher Homologues of 1,6,6a-lambda4-Trithiapentalenes the Question of No-bond-single-bond-resonance in five Sulfuratom Homologues." Tetrahedron. 59 (2003) 10255-10259.

70) A. Pace, E. L. Clennan, F. Jensen " A Novel Zeolite Induced Population of a Planar Vilogen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays." J. Phys. Chem. B 108 (2004) 4673-4678.

71) K. Qvortrup, M. T. Jakobsen, J.-P. Gisselbrecht, F. Jensen, S. B. Nielsen, M. B. Nielsen "Donor Strength of pi-extended Tetrathiafulvalenes: Ionisation Energies vs. Oxidation Potentials. A Joint Theoretical and Experimental Study." J. Mat. Chem. 14 (2004) 1768-1773.

72) F. Jensen, T. Helgaker "Polarization Consistent Basis Sets V. The Elements Si-Cl." J. Chem. Phys. 121 (2004) 3463-3470.

73) T. D. Rasmussen, F. Jensen "Force Field Modelling of Conformational Energies." Mol. Sim. 30 (2004) 801-806.

74) J. Bruun, T. Helgaker, F. Jensen "A Comparison of Polarization and Bond Functions for Density Functional Calculations." Mol. Phys. 102 (2004) 2559-2562.

75) F. Jensen "The Effect of Different Density Functional Methods on Basis Set Parameters." Chem. Phys. Lett. 402 (2005) 510-513.

76) F. Jensen "On the Accucary of Numerical Hartree-Fock Energies." Theor. Chem. Acc. 113 (2005) 187-190.

77) F. Jensen "Contracted Basis Sets for Density Functional Calculations. Segmented versus General Contraction." J. Chem. Phys. 122 (2005) 074111-1 - 11.

78) C. Janfelt, F. Jensen "The Magnitude of Pseudo-Potential Errors for Density Functional Calculations." Chem. Phys. Lett. 406 (2005) 501-503.

79) F. Jensen "Estimating the Hartree-Fock Limit From Finite Basis Set Calculations." Theor. Chem. Acc. 113 (2005) 267-273.

80) F. Jensen, C. Janfelt "The Magnitude of Pseudo-Potential Errors for Bond Distances and Vibrational Frequencies." Chem. Phys. Lett. 412 (2005) 12-15.

81) A. D. Bond, S. Derossi, F. Jensen, F. B. Larsen, C. J. McKenzie, J. Nelsen "Squeezing the [Cu-OH-H2O-Cu]3+ Bridge by Cryptate Encapsulation." Inorg. Chem. 44 (2005) 5987-5989.

82) Aa. Christensen, C. Mayer, F. Jensen, A. D. Bond, C. J. McKenzie "Controlled Formation and Topologies of Thiophenolate-based Macrocycles: Rings, Cylinders and Bowls." J. Chem. Soc. Dalton. (2006) 108-120.

83) R. Lesyk, B. Zimenkovsky, D. Atamanyuk, F. Jensen, K. Kiec-kononowicz, A. Gzella "Anti cancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies." Bioorg. Med. Chem. 14 (2006) 5230-5240.

84) F. Jensen "The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods." J. Chem. Theory Comp. 2 (2006) 1360-1369.

85) K. A. Nielsen, W.-S. Cho, G. Sarova, B. M. Petersen, A. D. Bond. J. Becher, F. Jensen, D. M. Guldi, J. L. Sessler, J.O. Jeppesen "Supramolecular Receptor Design - Anion-Triggered Binding of C60." Angew. Chem. Int. Ed. 45 (2006) 6848-6853.

86) T. D. Rasmussen, P. Ren, J. W. Ponder, F. Jensen "Force Field Modelling of Conformational Energies. The Importance of Intramolecular Polarization. " Int. J. Quant. Chem. 107 (2007) 1390-1395.

87) F. Jensen "Polarization Consistent Basis Sets. VI. The Elements He, Li, Be, B, Ne, Na, Mg, Al, Ar." J. Phys. Chem. A 111 (2007) 11198-11204.

88) S. Nygaard, S. W. Hansen, J. C. Huffman, F. Jensen, A. H. Flood, J. O. Jeppesen "Two Classes of Alongside Charge-transfer Interactions Defined in One [2]Catenane" J. Am. Chem. Soc. 129 (2007) 7354-7363.

89) J. Kaminsky, F. Jensen "Force Field Modelling of Amino Acid Conformational Energies." J. Chem. Theory Comp. 3 (2007) 1774-1788.

90) P. Kocalka, N. K. Andersen, F. Jensen, P. Nielsen "Synthesis of 5-(1,2,3-triazol-4-yl)-2'-deoxy-uridines by a Click Chemistry Approach; Stacking of Triazoles in the Major Groove Gives Increased Nucleic Acid Duplex Stability." ChemBioChem 8 (2007) 2106-2116.

91) S. Stanchev, G. Momekov, F. Jensen, I. Manolov "Synthesis, Computational Study and Cytotoxic Activity of new 4-Hydroxycoumarin Derivatives." Eur. J. Med. Chem. 43 (2008) 694-706.

92) F. Jensen "Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods." J. Chem. Theory Comp. 4 (2008) 719-727.

93) S. Stanchev, F. Jensen, I. Manolov "Synthesis and DFT study of the spectral behavior of new 4-hydroxycoumarins." Int. J. Quant. Chem. 108 (2008) 1340-1351.

94) U. Benedikt, A. A. Auer, F. Jensen "Optimization of Augmentation Functions for Correlated Calculations of Spin-spin Coupling Constants and Related Properties." J. Chem. Phys. 129 (2008) 064111-1 - 8.

95) J. Kaminsky, R. A. Mata, H.-J. Werner, F. Jensen "The Accuracy of Local MP2 Methods for Conformational Energies." Mol. Phys. 106 (2008) 1899-1906.

96) N. K. Andersen, L. Spacilova, M. D. Jensen, P. Kocalka, F. Jensen, P. Nielsen "A Click Chemistry Approach Towards Nucleic Acid Major Groove Functionalization." Nucleic Acids Symposium Series 52 (2008) 149-150.

97) K. Drenck, F. Jensen, J. Olsen, S. B. Nielsen "Stability of the three tetracoordinated dianions Ni(CN)42-, Cr(SCN)42-, and Cu(N3)42-." Chem. Phys. 353 (2008) 189-192.

98) M. B. Hansen, H. J. Aa. Jensen, F. Jensen "Modelling Enzymatic Transition States by Force Field Methods." Int. J. Quant. Chem. 109 (2009) 373-383.

99) C. Th. Pedersen, F. Jensen, R. Flammang "Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas." Aust. J. Chem. 62 (2009) 69-74.

100) S. P. Madsen, F. Jensen "Locating Seam Minima for Macromolecular Systems." Theor. Chem. Acc. 123 (2009) 477-485.

101) A. Bakalova, H. Varbanov, S. Stanchev, I. Darvin, F. Jensen " DFT Study of the Structure and Spectral Behavior of new Pt(II) Complexes with 5-methyl-5(4-pyridyl)hydantoin. " Int. J. Quant. Chem. 109 (2009) 826-836.

102) F. Jensen " An Atomic Counterpoise Method for Estimating Inter- and Intra-molecular Basis Set Superposition Errors. " J. Chem. Theory Comp. 6 (2010) 100-106.

103) F. Jensen " The Optimum Contraction of Basis Sets for Calculating Spin-Spin Coupling Constants. " Theor. Chem. Acc. 126 (2010) 371-382.

104) H. Svendsen, J. Overgaard, M. A. Chevallier, E. Collet, Y.-S. Chen, F. Jensen, B. B. Iversen " Photomagnetic Switching of Heterometallic Complexes [M(dmf)4(H2O)3(m-CN)Fe(CN)5]H2O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory. " Chem. Eur. J. 16 (2010) 7215-7223.

105) D. S. Palmer, V. P. Sergiievskyi, F. Jensen, M. V. Fedorov "Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model." J. Chem. Phys. 133 (2010) 044104-1 - 11.

106) N. K. Andersen, N. Chandak, L. Brulikova, P. Kumar, M. D. Jensen, F. Jensen, P. K. Sharma, P. Nielsen "Efficient RNA-targeting by the Introduction of Aromatic Stacking in the Duplex Major Groove via 5-(1-phenyl-1,2,3-triazol-4-yl)-2'-deoxyuridines." Bioorg. Med. Chem. 18 (2010) 4702-4710.

107) F. Jensen " Describing Anions by Density Functional Theory: Fractional Electron Affinity. " J. Chem. Theory Comp. 6 (2010) 2726-2735.

108) F. Jensen, D. S. Palmer " Harmonic Vibrational Analysis in Delocalized Internal Coordinates. " J. Chem. Theory Comp. 7 (2011) 223-230.

109) S. Stanchev, F. Jensen, A. Hinkov, V. Atanasov, P. Genova-Kalou, R. Argirova, I. Manolov "Synthesis and inhibiting activity of some 4-hydroxycoumarin derivatives on HIV-1 protease." ISRN Pharmaceutics 2011 (2011) 137637/1 / 9.

110) J. Grouleff, F. Jensen "Searching Peptide Conformational Space." J. Chem. Theory Comp. 7 (2011) 1783-1790.

111) D. S. Palmer, F. Jensen "Predicting Large-Scale Conformational Changes in Proteins using Energy-Weighted Normal Modes." Proteins: Structure, Function and Bioinformatics 79 (2011) 2778-2793.

112) N. K. Andersen, H. Doessing, F. Jensen, B. Vester, P. Nielsen "Duplex- and Triplexformation of Mixed Pyrimidine Oligonucleotides with Stacking Phenyl-triazole Moieties in the Major Groove." J. Org. Chem. 76 (2011) 6177-6187.

113) F. Jensen "Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr." J. Chem. Phys. 136 (2012) 114107-1 - 7.

114) K. S. Halskov, T. K. Johansen, R. L. Davis, M. Steuer, F. Jensen, K. A. Jorgensen "Cross-trienamines in Asymmetric Organocatalysis." J. Am. Chem. Soc. 134 (2012) 12943-12946.

115) E. D. Hedegaard, F. Jensen, J. Kongsted "Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths." J. Chem. Theory Comp. 8 (2012) 4425-4433.

116) H. P. Varbanov, M. A. Jakupec, A. Roller, F. Jensen, M. Galanski, B. K. Keppler "Theoretical investigations and density functional theory based quantitative structure activity relationships model for novel cytotoxic Pt(IV) complexes." J. Med. Chem. 56 (2013) 330-344.

117) F. Jensen "Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn." J. Chem. Phys. 138 (2013) 014107-1 - 7.

118) L. B. Madsen, F. Jensen, O. I. Tolstikhin, T. Morishita "Structure factors for tunneling ionization rates of molecules" Phys. Rev. A 87 (2013) 013406-1 - 10.

119) F. Jensen "Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations" Theor. Chem. Acc. 132 (2013) 1380-1 - 9.

120) O. O. Versolato, M. Schwarz, A. K. Hansen, A. D. Gingell, A. Windberger, L. Klosowski, J. Ullrich, F. Jensen, J. R. Crespo Lopez-Urrutia, M. Drewsen "Decay rate measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul trap" Phys. Rev. Lett. 111 (2013) 053002-1 - 5.

121) S. Jakobsen, K. Kristensen, F. Jensen "Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods." J. Chem. Theory Comp. 9 (2013) 3978-3985.

122) F. Jensen "Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets." J. Chem. Theory Comp. 10 (2014) 1074-1085.

123) L. B. Madsen, F. Jensen, O. I. Tolstikhin, T. Morishita "Application of the Weak-field Asymptotic Theory to Tunneling Ionization of H2O." Phys. Rev. A 89 (2014) 033412-1 - 6.

124) C. S. Byskov, F. Jensen, T. J. D. Jørgensen, S. B. Nielsen "On the photostability of peptides after selective photoexcitation of the backbone: prompt versus slow dissociation." Phys. Chem. Chem. Phys. 16 (2014) 15831-15838.

125) A. R. Gadegaard, J. Thogersen, S. K. Jensen, J. Brun, N. K. Jena, M. Odelius, F. Jensen, S. R. Keiding "Spectroscopy and picosecond dynamics of aqueous NO2." J. Chem. Phys. 141 (2014) 064310-1 - 11.

126) Y. Yuan, M. J. L. Mills, P. L. A. Popelier, F. Jensen "Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids." J. Phys. Chem. A 118 (2014) 7876-7891.

127) H. P. Varbanov, S. Goschl, P. Heffeter, S. Theiner, A. Roller, F. Jensen, M. A. Jakupec, W. Berger, M. Galanski, B. K. Keppler "A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs." J. Med. Chem. 57 (2014) 6751-6764.

128) S. Jakobsen, F. Jensen "Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space." J. Chem. Theory Comp. 10 (2014) 5493-5504.

129) F. Jensen "Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding." J. Chem. Theory Comp. 11 (2015) 132-138.

130) K. Kristensen, P. Ettenhuber, J. J. Eriksen, F. Jensen, P. Jorgensen "The Same Number Of Optimized Parameters (SNOOP) Scheme for Determining Intermolecular Interaction Energies." J. Chem. Phys. 142 (2015) 114116 1-11.

131) P. M. Kraus, O. I. Tolstikhin, D. Baykusheva, A. Rupenyan, J. Schneider, C. Z. Bisgaard, T. Morishita, F. Jensen, L. B. Madsen, H. J. Worner "Observation of laser-induced electronic structure in oriented polyatomic molecules." Nature Communication 6 (2015) 7039.

132) P. H. Poulsen, K. S. Feu, B. M. Paz, F. Jensen, K. A. Jorgensen "Organocatalytic Asymmetric Cascade 1,6- and 1,4-Addition to 2,4-Dienals for the Synthesis of Chiral Chromans." Angew. Chem. Int. Ed. 54 (2015) 8203-8207.

133) S. Salamonea, L. Lindkvist, A. H. Viuff, O. J. Andersen, F. Jensen, H. H. Jensen "Synthesis and Evaluation of Galacto-noeurostegine and its 2-deoxy Analogue as Glycosidase Inhibitors." Org. Bio. Chem. 13 (2015) 7979-7992.

134) P. M. Kraus, B. Mignolet, D. Baykusheva, A. Rupenyan, L. Horny, E. F. Penka, G. Grassi, O. I. Tolstikhin, J. Schneider, F. Jensen, L. B. Madsen, A. D. Bandrauk, F. Remacle, and H. J. Worner "Measurement and Laser Control of Attosecond Charge Migration in Iodoacetylene." Science 350 (2015) 790-795.

135) O. Andersen, J. Grouleff, P. Needham, R. Walker, F. Jensen "Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins." J. Phys. Chem. B 119 (2015) 14594-14603.

136) J. Thogersen, R. Kissner, T. Nauser, W. H. Koppenol, B. Richter, F. Jensen, S. R. Keiding, S. J. K. Jensen "Primary Photochemistry of Peroxynitrite in Aqueous Solution." Chem. Phys. Lett. 641 (2015) 187-192.

137) S. Walt, N. B. Ram, A. von Conta, O. I. Tolstikhin, L. B. Madsen, F. Jensen, H. J. Worner "Role of Multi-electron Effects in the Asymmetry of Strong-field Ionization and Fragmentation of Polar Molecules: the Methyl Halide Series." J. Phys. Chem. A 119 (2015) 11772-11782.

138) Y. Li, F. Tur, R. P. Nielsen, H. Jiang, F. Jensen, K. A. Jorgensen "Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles via Trienamine Catalysis for the Synthesis of Chiral Dihydrocarbazoles." Angew. Chem. Int. Ed. 55 (2016) 1020-1024.

139) J. Kaminsky, F. Jensen "Conformational Interconversions of Amino Acid Derivatives." J. Chem. Theory Comp. 12 (2016) 694-705

140) S. Jakobsen, F. Jensen "Searching the Force Field Electrostatic Multipole Parameter Space." J. Chem. Theory Comp. 12 (2016) 1824-1832; J. Chem. Theory Comp. 12 (2016) 2999.

141) J. Blom, T. K. Johansen, F. Jensen, K. A. Jorgensen "Dynamic Resolution of 2-Cyclohexylidene Acetaldehydes through Organocatalytic Dienamine [4+2] Cycloaddition." Chem. Comm. 52 (2016) 7153-7156.

142) M. Bregnhoej, M. Westberg, F. Jensen, P. R. Ogilby "Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions." Phys. Chem. Chem. Phys. 18 (2016) 22946-22961.

143) B. M. Paz, L. Klier, L. Naesborg, V. H. Lauridsen, F. Jensen, K. A. Jorgensen "Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals." Chem. Eur. J. 22 (2016) 16808-16816.

144) J. Thogersen, A. Colleta, S. R. Keiding, F. Jensen, N. Jones, S. V. Hoffmann, S. J. K. Jensen "Protonation of Aqueous Alanine by Photoionization of Water." Phys. Chem. Chem. Phys. 19 (2017) 1560-1570.

145) N. Villadsen, K. Jacobsen, U. Keiding, E. Weibel, B. Christiansen, T. Vosegaard, M. Bjerring, F. Jensen, M. Johannsen, T. Toerring, T. Poulsen "Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anti-cancer agent and uncovers the biosynthetic origin of the APD-CLD natural products." Nature Chemistry 9 (2017) 264-272.

146) E. R. Warrick, J. E. Baekhoej, W. Cao, A. P. Fidler, F. Jensen, L. B. Madsen, S. R. Leone, D. Neumark "Attosecond Transient Absorption Spectroscopy of Molecular Nitrogen: Vibrational Coherences in the b-prime 1Sigmau+ State." Chem. Phys. Lett. 683 (2017) 408-415.

147) F. Jensen "Using Valence Bond Methods to Estimate Intramolecular Basis Set Superposition Errors." J. Chem. Phys. 146 (2017) 184109.

148) E. Sedghamiz, B. Nagy, F. Jensen "Probing the importance of charge flux in force field modelling." J. Chem. Theory Comp. 13 (2017) 3715-3721.

149) F. Jensen "How Large is the Elephant in the Density Functional Theory Room?" J. Phys. Chem. A 121 (2017) 6104-6107; arXiv 1704.08832 (2017)

150) L. B. Madsen, F. Jensen, A. I. Dnestryan, O. I. Tolstikhin "Structure factors for tunneling-ionization rates of molecules: General Hartree-Fock-based integral representation." Phys. Rev. A 96 (2017) 013423.

151) I. Harczuk, B. Nagy, F. Jensen, O. Vahtras, H. Agren "Local decomposition of imaginary polarizabilities and dispersion coefficients." Phys. Chem. Chem. Phys. 19 (2017) 20241-20250.

152) M. Finker, S. Lopez, D. U. Nielsen, K. Daasbjerg, F. Jensen, T. Skrydstrup "Experimental and theoretical studies on the reduction of CO2 to CO with chloro(methyl)disilane components from the direct process." Synlett. 28 (2017) 2439-2444.

153) C. Kumar, H. Fliegl, F. Jensen, A. M. Teale, S. Reine, T. Kjaergaard "Accelerating Kohn-Sham Response Theory using Density Fitting and the Auxiliary-Density-Matrix Method." Int. J. Quant. Chem. 118 (2018) e25639.

154) M. T. Pedersen, F. Jensen, J. Skibsted "Structural Investigation of Yeelimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields." J. Phys. Chem. C 122 (2018) 12077-12089.

155) P. A. Aggelund, S. P. A. Sauer, F. Jensen "Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na and Mg." J. Chem. Phys. 149 (2018) 044117.

156) F. Jensen "Method Calibration or Data Fitting?." J. Chem. Theory Comp. 14 (2018) 4651-4661.

157) A. I. Dnestryan, O. I. Tolstikhin, L. B. Madsen, F. Jensen "Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies." J. Chem. Phys. 149 (2018) 164107.

158) M. A. Ambroise, F. Jensen "Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Delta-SCF Approach." J. Chem. Theory Comp. 15 (2019) 325-337.

159) M. Bregnhoej, K. Strunge, R. J. Soerensen, M. Stroebele, T. Hummel, H.-J. Meyer, F. Jensen, P. R. Ogilby "Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV." J. Phys. Chem. A 123 (2019) 1730-1739.

160) M. M. Madsen, F. Jensen, S. J. K. Jensen, J. Thogersen "The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: Decarboxylation." Phys. Chem. Chem. Phys. 21 (2019) 7358-7366.

161) P. P. Poier, F. Jensen "Describing Molecular Polarizability by a Bond Capacity Model." J. Chem. Theory Comp. 15 (2019) 3093-3107.

162) H. Triki, B. Nagy, J. Overgaard, F. Jensen, S. Kamoun "Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex." Struct. Chem. 30 (2019) 0000-0000.

163) P. P. Poier, F. Jensen "Including Implicit Solvation in the Bond Capacity Polarization Model." J. Chem. Phys. 151 (2019) 114118.

164) A. I. Dnestryan, O. I. Tolstikhin, F. Jensen, L. B. Madsen "Torsional effects in strong-field ionization of molecules." Phys. Rev. Research 1 (2019) 023018

165) P. P. Poier, L. Lagardere, J.-P. Piquemal, F. Jensen "Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model." J. Chem. Theory Comp. 15 (2019) 6213-6224

166) P. Jakobsen, F. Jensen "Probing basis set requirements for calculating hyperfine coupling constants." J. Chem. Phys. 151 (2019) 174107




Books and Reviews

R1) F. Jensen "Nonconcerted Diels-Alder Reactions and [1,n]-Sigmatropic Shifts. Experimental and Theoretical Studies." Ph. D. Thesis, UCLA (1987) 1-291.

R2) F. Jensen "Theoretical Aspects of the Reaction of Organic Sulfur and Phosphorus Compounds with Singlet Oxygen." Adv. in Oxygenated Processes, A. L. Baumstark, Ed.; JAI Press: Greenwich, CT, Vol. IV (1995) 1-48.

R3) F. Jensen, "Transition Structure Optimization Techniques", in The Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R., Eds.; John Wiley & Sons, Chichester, (1998) 3114-3123.

R4) F. Jensen "Introduction to Computational Chemistry." Wiley (1999) 1-429.

R5) F. Jensen, "Aspects of Transition Structures in Computational Chemistry" Dr. Sc. Thesis (1999) 1-50.

R6) F. Jensen, "History of Science - Quantum Chemistry ("Chimica Quantistica")" Storia della Scienza, vol. IX (2003) 313-321, Sandro Petruccioli, Ed.

R7) F. Jensen, "An Introduction to the State of the Art in Quantum Chemistry" Ann. Rep. Comp. Chem. 1 (2005) 3-17.

R8) F. Jensen "Introduction to Computational Chemistry. 2nd Ed." Wiley (2006) 1-624.

R9) M. J. Paterson, O. Christiansen, F. Jensen, P. R. Ogilby "Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem." Photochem. Photobiol. 82 (2006) 1136-1160.

R10) F. Jensen "Atomic Orbital Basis Sets." WIREs 3 (2013) 273-295.

R11) B. Nagy, F. Jensen "Basis Sets in Quantum Chemistry." Reviews in Computational Chemistry 30 (2017) 93-150.

R12) F. Jensen, J. E. T. Andersen, J. B. Christensen, R. Hazell "Grundlaeggende Kemi." Gyldendal (2016) 1-482.

R13) F. Jensen "Introduction to Computational Chemistry. 3nd Ed." Wiley (2017) 1-638.


Other Publications (not conference proceedings, book reviews etc.)

O1) J. Baker, F. Jensen, H. S. Rzepac, A. Stebbings "Location of TS's in AMPAC and MOPAC Using Eigenvector Following." QCPE Bulletin 10 (1990) 76-77, 91.

O2) F. Jensen "Bor-nitrid Fullerener." Dansk Kemi 74 (8) (1993) 12-14.

O3) J. K. Nørskov, G. D. Billing, T. Bloch, S. Brunak, N. E. Christensen, P. C. Hansen, F. Jensen, P. Jørgensen, Å. Norlund, R. H. Nielsen, "Et Vindue til Fremtiden. Supercomputerbaseret Forskning" (1999) 1-20.

O4) F. Jensen, P. Ogilby "Christopher S. Foote (1935-2005): Singlet Oxygen (obituary)" Angew. Chem. Int. Ed. 44 (2005) 6268.



Other Contributions

I have made contributions to the following widely used computer programs: GAMESS, AMPAC, MOPAC and AMSOL.

1) GAMESS, M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. H. Jensen, S. Koseki, M. S. Gordon, K. A. Nguyen, T. L. Windus, S. T. Elbert, QCPE Bulletin, 10 (1990) 52-54.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. H. Jensen, S. Koseki, M. S. Gordon, K. A. Nguyen, T. L. Windus, S. T. Elbert "General Atomic and Molecular Electronic Structure System." J. Comp. Chem. 14 (1993) 1347.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html

2) AMPAC 4.5, © 1993 Semichem, 12715 W. 66th Terrace, Shawnee, KS 66216.
AMPAC 5.0, © 1994 Semichem, 12715 W. 66th Terrace, Shawnee, KS 66216.

3) MOPAC 93, J. J. P. Stewart, Fujitsu Limited, Tokyo, Japan (1993)
MOPAC 93, QCPE Bulletin 13 (1993) 40-43.

4) AMSOL 6.0, D. J. Geisen, G. D. Hawkins, C. C. Chambers, G. C. Lynch, I. Rossi, J. W. Storer, D. A. Liotard, C. J. Cramer, D. G. Truhlar.