Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

  1. Journal article
  2. Published

    Measurement and laser control of attosecond charge migration in ionized iodoacetylene. / Kraus, P.M.; Mignolet, B.; Baykusheva, D. ; Rupenyan, A. ; Horný, L. ; Penka, E. F. ; Grassi, G. ; Tolstikhin, Oleg I.; Schneider, J. ; Jensen, Frank; Madsen, Lars Bojer; Bandrauk, A. D. ; Remacle, F. ; Wörner , H. J. .

    In: Science, Vol. 350, No. 6262, 13.11.2015, p. 790-795 .

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  3. Published

    Observation of laser-induced electronic structure in oriented polyatomic molecules. / Kraus, P.M.; Tolstikhin, O. I.; Baykusheva, D.; Rupenyan, A. ; Schneider, J. ; Bisgaard, Christer Z; Morishita, Toru; Jensen, Frank; Madsen, Lars Bojer; Wörner , H. J. .

    In: Nature Communications, Vol. 6, 7039, 05.05.2015, p. 1-8.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  4. Published

    Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. / Aggelund, Patrick A.; Sauer, Stephan P.A.; Jensen, Frank.

    In: Journal of Chemical Physics, Vol. 149, No. 4, 044117, 28.07.2018.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  5. Published

    Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach. / Ambroise, Maximilien A. ; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 15, No. 1, 01.2019, p. 325-337.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  6. Published

    A Click Chemistry Approach Towards Nucleic Acid Major Groove Functionalization. / Andersen, N. K.; Spacilova, L.; Jensen, M. D.; Kocalka, Petr; Jensen, Frank; Nielsen, Poul.

    In: Nucleic Acids Symposium Series, No. 52, 2008, p. 149-150.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  7. Published

    Duplex and triplex formation of mixed pyrimidine oligonucleotides with stacking of phenyl-triazole moieties in the major groove. / Andersen, Nicolai Krog; Døssing, Holger Balslev; Jensen, Frank; Vester, Birte; Nielsen, Poul.

    In: Journal of Organic Chemistry, Vol. 76, No. 15, 2011, p. 6177-87.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  8. Published

    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. / Andersen, N. K.; Chandak, N.; Brulikova, L.; Kumar, P.; Jensen, M. D.; Jensen, Frank; Sharma, P. K.; Poul, Nielsen.

    In: Bioorganic & Medicinal Chemistry, Vol. 18, 2010, p. 4702-4710.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  9. Published

    Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins. / Andersen, Ole Juul; Grouleff, Julie; Needham, Perri; Walker, Ross C.; Jensen, Frank.

    In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 119, No. 46, 2015, p. 14594-14603.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  10. Published

    DFT Study of the Structure and Spectral Behavior of new Pt(II) Complexes with 5-methyl-5(4-pyridyl)hydantoin. / Bakalova, Adriana; Varbanov, Hristo; Stanchev, Stancho; Ivanov, Darvin; Jensen, Frank.

    In: International Journal of Quantum Chemistry, Vol. 109, 2009, p. 826-836.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  11. Published

    Optimization of Augmentation Functions for Correlated Calculations of Spin-spin Coupling Constants and Related Properties. / Benedikt, U.; Auer, A. A.; Jensen, Frank.

    In: Journal of Chemical Physics, No. 129, 2008, p. 064111-1 - 8.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  12. Published

    Visualization of the dynamics in surface reconstructions. / Besenbacher, Flemming; Jensen, Frank; Lægsgaard, Erik; Mortensen, K.; Stensgaard, Ivan.

    In: J. Vac. Sci. Tech., Vol. B9, 1990, p. 874.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  13. Published

    The Structure of Higher Homologues of 1,6,6a-lambda4-Trithiapentalenes the Question of No-bond-single-bond-resonance in five Sulfuratom Homologues. / Bjernemose, J.; Frandsen, E.; Jensen, Frank; Pedersen, C. Th.

    In: Tetrahedron, Vol. 59, 2003, p. 10255-10259.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  14. Published

    Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition. / Blom, Jakob; Johansen, Tore Kiilerich; Jensen, Frank; Jørgensen, Karl Anker.

    In: Chemical Communications, Vol. 52, No. 44, 2016, p. 7153-7156.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  15. Published

    Squeezing the [Cu-OH⋅⋅⋅H2O-Cu]3+ Bridge by Cryptate Encapsulation. / Bond, Andrew D. ; Derossi, Sofie ; Jensen, Frank; Larsen, Frank B.; McKenzie, Christine J. ; Nelson, Jane.

    In: Inorganic Chemistry Communications, 2005.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  16. Published

    Gradient extremal bifurcation and turning points : An application to the HCO potential energy surface. / Bondensgård, Kent; Jensen, F.

    In: Journal of Chemical Physics, Vol. 104, No. 20, 1996, p. 8025-8031.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  17. Published

    Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions. / Bregnhøj, Mikkel; Westberg, Michael; Jensen, Frank; Ogilby, Peter R.

    In: Physical Chemistry Chemical Physics, Vol. 18, No. 33, 2016, p. 22946-22961.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  18. Published

    Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers : Exploring the Domain of Resonant Energy Transfer at 1 eV. / Bregnhøj, Mikkel; Strunge, Kris; Sørensen, Rasmus Juhl; Ströbele, Markus; Hummel, Thorsten; Meyer, H. Jürgen; Jensen, Frank; Ogilby, Peter R.

    In: Journal of Physical Chemistry A, Vol. 123, No. 9, 02.2019, p. 1730-1739.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  19. Published

    A comparison of polarization and bond functions for density functional calculations. / Bruun, Jesper; Helgaker, Trygve; Jensen, F.

    In: Molecular Physics, Vol. 102, No. 23-24, 2004, p. 2559-2562.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  20. Published

    On the photostability of peptides after selective photoexcitation of the backbone: Prompt versus slow dissociation. / Byskov, Camilla Skinnerup; Jensen, Frank; Jørgensen, Thomas J D; Nielsen, Steen Brøndsted.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 30, 14.08.2014, p. 15831-15838.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  21. Published

    MNDO calculations on tetrathiafulvalenes. / Bøwadt, Søren; Jensen, F.

    In: Synthetic Metals, Vol. 32, No. 2, 1989, p. 179-190.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  22. Published

    Controlled formation and topologies of thiophenolate-based macrocycles : Rings, cylinders and bowls. / Christensen, Aase; Mayer, Christoph; Jensen, F.; Bond, Andrew D.; McKenzie, Christine J.

    In: Dalton Transactions (Print Edition), No. 1, 2006, p. 108-120.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  23. Published

    The basis set convergence of the density functional energy for H2. / Christensen, Kim Aa; Jensen, F.

    In: Chemical Physics Letters, Vol. 317, No. 3-5, 2000, p. 400-403.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  24. Published

    Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids. / Clennan, Edward L.; Chen, Ming-Fang ; Greer, Alexander; Jensen, F.

    In: Journal of Organic Chemistry, Vol. 63, No. 10, 1998, p. 3397-3402.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  25. Published

    Structure factors for tunneling ionization rates of molecules : General grid-based methodology and convergence studies. / Dnestryan, Andrey I.; Tolstikhin, Oleg I.; Madsen, Lars Bojer; Jensen, Frank.

    In: The Journal of Chemical Physics, Vol. 149, No. 16, 28.10.2018, p. 164107-1 - 164107-9.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  26. Published

    Stability of the three tetracoordinated dianions Ni(CN)2-4 , Cr(SCN)2-4 , and Cu(N3)2-4     . / Drenck, K.; Jensen, Frank; Olsen, Jeppe; Nielsen, Steen Brøndsted.

    In: Chemical Physics, Vol. 353, 2008, p. 189-192.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  27. Published

    Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process. / Flinker, Mathias ; Lopez, Sara ; Nielsen, Dennis Ulsøe; Daasbjerg, Kim; Jensen, Frank; Skrydstrup, Troels.

    In: SYNLETT: Accounts and Rapid Communications in Chemical Synthesis, Vol. 28, No. 18, 2017, p. 2439-2444.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  28. Published

    Spectroscopy and picosecond dynamics of aqueous NO2. / Gadegaard, Ane Riis; Thøgersen, Jan; Jensen, Svend Knak; Nielsen, Jakob Brun; Jena, Naresh K.; Odelius, Michael; Jensen, Frank; Keiding, Søren Rud.

    In: Journal of Chemical Physics, Vol. 141, No. 6, 064310, 2014.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  29. Published

    The calculation of electric dipole moments from the polarization propagator. Theory and application. / Geertsen, Jan; Jensen, F.; Scuseria, Gustavo E.

    In: Journal of Chemical Physics, Vol. 91, No. 1, 1989, p. 364-367.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  30. Published

    Ab Initio Study of the Nucleophilic Ring Opening of Ethylene Oxide. Connection Between Secondary Isotope Effects and Transition Structures. / Glad, Sanne Schrøder; Jensen, Frank.

    In: Journal of the Chemical Society, Perkin Transactions 2, Vol. 2, 1994, p. 871-876.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  31. Published

    Basis set and correlation effects on transition state geometries and kinetic isotope effects. / Glad, Sanne S.; Jensen, F.

    In: Journal of Physical Chemistry, Vol. 100, No. 42, 1996, p. 16892-16898.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  32. Published

    Inference of transition state geometries from kinetic isotope effects : An ab initio study of an E2 model system. / Glad, Sanne Schroeder; Jensen, F.

    In: Journal of the American Chemical Society, Vol. 116, No. 20, 1994, p. 9302-9310.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  33. Published

    Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems. / Glad, Sanne Schrøder; Jensen, F.

    In: Journal of Organic Chemistry, Vol. 62, No. 2, 1997, p. 253-260.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  34. Published

    Transition State Looseness and α-Secondary Kinetic Isotope Effects. / Glad, S. S.; Jensen, Frank.

    In: Journal of American Chemical Society, Vol. 119, 1997, p. 227-232.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  35. Published

    Experimental and ab Initio Computational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives. / Greer, A.; Chen, Ming-Fang; Jensen, Frank; Clennan, E. L.

    In: Journal of American Chemical Society, Vol. 119, 1997, p. 4380-4387.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  36. Published

    Ring Strain Effect of the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen. / Greer, Alexander; Jensen, Frank; Clennan, Edward L.

    In: Journal of Organic Chemistry, Vol. 61, No. 12, 1996, p. 4107-4110.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  37. Published

    Searching Peptide Conformational Space. / Grouleff, Julie; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 7, No. 6, 2011, p. 1783-1790.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  38. Published

    Cross-trienamines in Asymmetric Organocatalysis. / Halskov, Kim Søholm; Johansen, Tore Kiilerich; Davis, Rebecca; Hoff Steurer, Marianne Mette; Jensen, Frank; Jørgensen, Karl Anker.

    In: Journal of the American Chemical Society, Vol. 134, No. 31, 2012, p. 12943-12946.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  39. Published

    Crown ether annelated tetrathiafulvalenes. 2. / Hansen, T.K.; Jorgensen, T.; Jensen, F.; Thygesen, P.H.; Christiansen, K.; Hursthouse, M.B.; Harman, M.E.; Malik, M.A.; Girmay, B.; Underbill, A.E.; Begtrup, M.; Kilburn, J.D.; Belmore, K.; Roepstorff, P.; Becher, J.

    In: Journal of Organic Chemistry, Vol. 58, No. 6, 1993, p. 1359-1366.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  40. Published

    Modelling enzymatic transition states by force field methods. / Hansen, Mikkel Bo; Jensen, H. J. Aa.; Jensen, Frank.

    In: International Journal of Quantum Chemistry, No. 109, 2009, p. 373-383.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  41. Published

    New Extended π-Electron Donors. Tetrathiafulvalene Systems with Heterocyclic Spacer Groups. / Hansen, T. K.; Lakshmikantham, M. V.; Cave, M. P.; Niziurski-Mann, R. E. ; Jensen, Frank; Becher, J.

    In: Journal of American Chemical Society, Vol. 114, 1992, p. 5035-5039.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  42. Published

    Local decomposition of imaginary polarizabilities and dispersion coefficients. / Harczuk, Ignat; Nagy, Balazs; Jensen, Frank; Vahtras, Olav; Ågren, Hans.

    In: Physical Chemistry Chemical Physics, Vol. 19, No. 30, 2017, p. 20241-20250.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  43. Published

    Electron capture dissociation of weakly bound polypeptide polycationic complexes. / Haselmann, Kim F.; Jørgensen, Thomas J. D.; Budnik, Bogdan A.; Jensen, F.; Zubarev, Roman A.

    In: Rapid Communications in Mass Spectrometry, Vol. 16, No. 24, 2002, p. 2260-2265.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  44. Published

    Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths. / Hedegård, Erik D.; Jensen, Frank; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 8, No. 11, 2012, p. 4425–4433.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  45. Published

    Electrostatic potential of insulin : Exploring the limitations of density functional theory and force field methods. / Jakobsen, S.; Kristensen, K.; Jensen, F.

    In: Journal of Chemical Theory and Computation, Vol. 9, No. 9, 2013, p. 3978-3985.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  46. Published

    Searching the Force Field Electrostatic Multipole Parameter Space. / Jakobsen, Sofie; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 4, 2016, p. 1824-1832.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  47. Published

    Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space. / Jakobsen, Sofie; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 10, No. 12, 12.2014, p. 5493-5504.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  48. Published

    The magnitude of pseudo-potential errors for density functional calculations. / Janfelt, Christian; Jensen, Frank.

    In: Chemical Physics Letters, Vol. 406, No. 4-6, 2005, p. 501-503.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  49. Published

    A remarkable large effect of spin contamination on calculated vibrational frequencies. / Jensen, F.

    In: Chemical Physics Letters, Vol. 169, No. 6, 1990, p. 519-528.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  50. Published

    A theoretical study of steric effects in S2 reactions. / Jensen, F.

    In: Chemical Physics Letters, Vol. 196, No. 3-4, 1992, p. 368-376.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  51. Published

    A theoretical study of the allene effect in [1,n] sigmatropic hydrogen shifts. / Jensen, F.

    In: Journal of the American Chemical Society, Vol. 117, No. 28, 1995, p. 7487-7492.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  52. Published

    An Atomic Counterpoise Method for Estimating Inter- and Intra-molecular Basis Set Superposition Errors. / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 6, 2010, p. 100-108.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  53. Published

    Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations. / Jensen, F.

    In: Theoretical Chemistry Accounts, Vol. 132, No. 8, 1380, 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  54. Published

    Atomic orbital basis sets. / Jensen, Frank.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, No. 3, 2013, p. 273-295.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  55. Published

    C24. Ring or Fullerene? / Jensen, Frank; Koch, Henrik.

    In: Journal of Chemical Physics, Vol. 108, 1998, p. 3213-3217.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  56. Published

    Chapter 1 An Introduction to the State of the Art in Quantum Chemistry. / Jensen, F.

    In: Annual Reports in Computational Chemistry, Vol. 1, No. C, 2005, p. 3-17.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  57. Published

    Chemistry of singlet oxygen--48. Isolation and structure of the primary product of photooxygenation of 3,5-di-t-butyl catechol. / Jensen, F.; Foote, Christopher S.

    In: Photochemistry and Photobiology, Vol. 46, No. 3, 1987, p. 325-330.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  58. Published

    Chemistry of singlet oxygen. 49. Photooxidation of thiiranes. / Jensen, F.; Foote, Christopher S.

    In: Journal of the American Chemical Society, Vol. 109, No. 5, 1987, p. 1478-1485.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  59. Published

    Conformations of glycolic acid. / Jensen, F.

    In: Acta Chemica Scandinavica, Vol. 51, No. 4, 1997, p. 439-441.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  60. Published

    Contracted basis sets for density functional calculations : Segmented versus general contraction. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 122, No. 7, 2005.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  61. Published

    Correlated Transition Structure for the [1,5]-Hydrogen Shift. / Jensen, Frank; Houk, K. N.

    In: Journal of American Chemical Society, Vol. 109, No. 10, 1987, p. 3139–3140.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  62. Published

    Describing Anions by Density Functional Theory: Fractional Electron Affinity. / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 6, No. 9, 26.08.2010, p. 2726-2735.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  63. Published

    Estimating the Hartree - Fock limit from finite basis set calculations. / Jensen, F.

    In: Theoretical Chemistry Accounts, Vol. 113, No. 5, 2005, p. 267-273.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  64. Published

    Harmonic Vibrational Analysis in Delocalized Internal Coordinates. / Jensen, Frank; Palmer, David S. .

    In: Journal of Chemical Theory and Computation, Vol. 7, No. 1, 2011, p. 223-230.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  65. Published

    How Large is the Elephant in the Density Functional Theory Room? / Jensen, Frank.

    In: Journal of Physical Chemistry A, Vol. 121, No. 32, 19.07.2017, p. 6104-6107.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  66. Published

    Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling. / Jensen, F.

    In: Journal of the American Chemical Society, Vol. 114, No. 5, 1992, p. 1596-1603.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  67. Published

    Locating transition structures by mode following. A comparison of six methods on the Ar Lennard-Jones potential. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 102, No. 17, 1995, p. 6706-6718.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  68. Published

    Method Calibration or Data Fitting? / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 14, No. 9, 11.09.2018, p. 4651-4661.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  69. Published

    On the Accucary of Numerical Hartree-Fock Energies. / Jensen, Frank.

    In: Theor. Chem. Acc., Vol. 113, 2005, p. 187-190.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  70. Published

    Polarization Consistent Basis Sets. VI. The Elements He, Li, Be, B, Ne, Na, Mg, Al, Ar. / Jensen, Frank.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, No. 111, 2007, p. 11198-11204.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  71. Published

    Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr. / Jensen, Frank.

    In: Journal of Chemical Physics, Vol. 136, No. 11, 16.03.2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  72. Published

    Polarization consistent basis sets II. Estimating the Kohn-Sham basis set limit. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 116, No. 17, 2002, p. 7372-7379.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  73. Published

    Polarization consistent basis sets Principles. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 115, No. 20, 2001, p. 9113-9125.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  74. Published

    Polarization consistent basis sets. III. The importance of diffuse functions. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 117, No. 20, 2002, p. 9234-9240.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  75. Published

    Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 118, No. 6, 2003, p. 2459-2463.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  76. Published

    Polarization consistent basis sets. V. The elements Si-Cl. / Jensen, F.; Helgaker, T.

    In: Journal of Chemical Physics, Vol. 121, No. 8, 2004, p. 3463-3470.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  77. Published

    Polarization consistent basis sets. VIII. the transition metals Sc-Zn. / Jensen, Frank.

    In: Journal of Chemical Physics, Vol. 138, No. 1, 014107, 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  78. Published

    Reaction of 4-phenyl-1,2,4-triazoline-3,5-dione with substituted butadienes. A nonconcerted Diels-Alder reaction. / Jensen, F.; Foote, Christopher S.

    In: Journal of the American Chemical Society, Vol. 109, No. 21, 1987, p. 6376-6385.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  79. Published

    Reaction of singlet oxygen with organic sulfides. A theoretical study. / Jensen, F.; Foote, Christopher S.

    In: Journal of the American Chemical Society, Vol. 110, No. 8, 1988, p. 2368-2375.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  80. Published

    Segmented contracted basis sets optimized for nuclear magnetic shielding. / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 11, No. 1, 01.2015, p. 132-138.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  81. Published

    Stationary points on the HCO potential energy surface. Dependence on theoretical level. / Jensen, F.

    In: Theoretical Chemistry Accounts, Vol. 99, No. 5, 1998, p. 295-300.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  82. Published

    Structure and Stabilities of Glycine and Methyl Glycine Complexes with H+, Li+ and Na+. / Jensen, Frank.

    In: Journal of American Chemical Society, Vol. 114, No. 24, 1992, p. 9533–9537.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  83. Published

    Structure and spectra of ClO dimers. / Jensen, F.; Oddershede, J.

    In: Journal of Physical Chemistry, Vol. 94, No. 6, 1990, p. 2235-2237.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  84. Published

    Structure and stability of C and BN isomers. / Jensen, F.; Toftlund, H.

    In: Chemical Physics Letters, Vol. 201, No. 1-4, 1993, p. 89-96.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  85. Published

    The Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods. / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, No. 4, 2008, p. 719-727.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  86. Published

    The Basis Set Convergence of the Hartree-Fock Energy for H3+, Li2 and N2. / Jensen, Frank.

    In: Theoretical Chemistry Accounts, 2000, p. 484-490.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  87. Published

    The Influence of Isotopomers on Calculated Thermodynamic Quantities. / Jensen, Frank.

    In: Mol. Phys., 2003, p. 2315-2318.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  88. Published

    The Optimum Contraction of Basis Sets for Calculating Spin-Spin Coupling Constants. / Jensen, Frank.

    In: Theoretical Chemistry Accounts, Vol. 126, 2010, p. 371-382.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  89. Published

    The Reaction of Organic Sulfides with Singlet Oxygen. A Theoretical Study Including Electron Correlation. / Jensen, Frank.

    In: Journal of Organic Chemistry, Vol. 57, No. 24, 1992, p. 6478–6487.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  90. Published

    The Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism. / Jensen, Frank; Greer, Alexander; Clennan, Edward L.

    In: Journal of American Chemical Society, 1998, p. 4439-4449.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  91. Published

    The [1,3]-Hydrogen Shift in Cyclopropene. Does it Exist? / Jensen, Frank.

    In: Chemical Physics Letters, Vol. 161, No. 4-5, 1989, p. 368-374.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  92. Published

    The basis set convergence of spin : spin coupling constants calculated by density functional methods. / Jensen, F.

    In: Journal of Chemical Theory and Computation, Vol. 2, No. 5, 2006, p. 1360-1369.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  93. Published

    The basis set convergence of the Hartree-Fock energy for H2. / Jensen, F.

    In: Journal of Chemical Physics, Vol. 110, No. 14, 1999, p. 6601-6605.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  94. Published

    The effect of different density functional methods on basis set parameters. / Jensen, F.

    In: Chemical Physics Letters, Vol. 402, No. 4-6, 2005, p. 510-513.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  95. Published

    The magnitude of intramolecular basis set superposition error. / Jensen, F.

    In: Chemical Physics Letters, Vol. 261, No. 6, 1996, p. 633-636.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  96. Published

    The magnitude of pseudo-potential errors for bond distances and vibrational frequencies. / Jensen, F.; Janfelt, C.

    In: Chemical Physics Letters, Vol. 412, No. 1-3, 2005, p. 12-15.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  97. Published

    The stability of cage and ring isomers for carbon and boron nitride clusters. / Jensen, F.

    In: Chemical Physics Letters, Vol. 209, No. 4, 1993, p. 417-422.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  98. Published

    The walk rearrangement in bicyclo[2.1.0]pent-2-ene. An MCSCF study. / Jensen, F.

    In: Journal of the American Chemical Society, Vol. 111, No. 13, 1989, p. 4643-4647.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  99. Published

    Transition Structure Modeling by Intersecting Potential Energy Surfaces. / Jensen, Frank.

    In: Journal of Computational Chemistry, Vol. 15, 1994, p. 1199-1216.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  100. Published

    Transition states from empirical force fields. / Jensen, F.; Norrby, Per-Ola.

    In: Theoretical Chemistry Accounts, Vol. 109, No. 1, 2003, p. 1-7.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  101. Published

    Unifying general and segmented contracted basis sets. Segmented polarization consistent basis sets. / Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 10, No. 3, 11.03.2014, p. 1074-1085.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

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