Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

  1. 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

  2. Published

    A Comparison of Algorithms for Large-Scale Constrained Optimization. / Madsen, Søren; Jensen, Frank.

    In: Theoretical Chemistry Accounts, Vol. 123, 2009, p. 477-485.

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

  3. Published

    A General Procedure for Obtaining Wave Functions Obeying the Virial Theorem. / Lehd, Michael; Jensen, Frank.

    In: Journal of Computational Chemistry, Vol. 12, No. 9, 1991, p. 1089-1096.

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

  4. Published

    A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs. / Varbanov, Hristo P.; Goeschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.

    In: Journal of Medicinal Chemistry, Vol. 57, No. 15, 08.2014, p. 6751-6764.

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

  5. Published

    A Novel Zeolite Induced Population of a Planar Vilogen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays. / Pace, A.; Clennan, E.; Jensen, Frank.

    In: J. Phys. Chem., Vol. 108, 2004, p. 4673-4678.

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

  6. Published

    A Spin Correction Procedure for Unrestricted Hartree-Fock and Møller-Plesset Wave Functions for Singlet Diradicals and Polyradicals. / Yamaguchi, K.; Jensen, Frank; Houk, K. N.

    In: Chemical Physics Letters, Vol. 149, No. 5-6, 1988, p. 537-542.

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

  7. 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

  8. 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

  9. Published

    A study of different DFT functionals for the description of charge transfer states in the photomagnetic compound [Nd(C3H7NO)4(H2O)3]-μ-CN[Fe(CN)5]·H2O. / Thomsen, Maja Krüger; Jensen, Frank; Iversen, Bo Brummerstedt.

    2012. Poster session presented at iNANO Annual Meeting 2012, Aarhus, Denmark.

    Research output: Contribution to conferencePosterResearch

  10. 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

  11. 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

  12. Published

    AM1 calculations of substituent effects in retro-Diels-Alder reactions. / Lehd, Michael; Jensen, F.

    In: Journal of Organic Chemistry, Vol. 55, No. 3, 1990, p. 1034-1040.

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

  13. 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

  14. Published

    Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method. / Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen; Kjærgaard, Thomas.

    In: International Journal of Quantum Chemistry, Vol. 118, No. 16, e25639, 15.08.2018.

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

  15. Published

    Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model. / Palmer, David S.; Sergiievskyi, V. P.; Jensen, Frank; Fedorov, M. V.

    In: Journal of Chemical Physics, Vol. 133, 2010, p. 044104-1 - 044104-11.

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

  16. Published

    Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas. / Pedersen, C. Th.; Jensen, Frank; Flammang, R.

    In: Australian Journal of Chemistry, No. 62, 2009, p. 69-74.

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

  17. 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

  18. 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

  19. Published

    Anti cancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies. / Lesyk, Roman; Zimenkovsky, Borys ; Atamanyuk, Dmytro; Jensen, Frank; Kiec-kononowicz, Katarzyna; Gzella, Andrzej.

    In: Journal of Chemical Theory and Computation, Vol. 14, No. 15, 2006, p. 5230-5240.

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

  20. Published

    Application of the weak-field asymptotic theory to tunneling ionization of H2O. / Madsen, Lars Bojer; Jensen, Frank; Tolstikhin, Oleg I. ; Morishita, Toru.

    In: Physical Review A, Vol. 89, 033412, 12.03.2014.

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

  21. Published

    Aspects of transition structures in computational chemistry. / Jensen, Frank.

    Odense : Department of Chemistry, University of Southern Denmark, Odense University, 2000 : Dr. Sc. Thesis, 1999. 50 p.

    Research output: Book/anthology/dissertation/reportBookResearchpeer-review

  22. 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

  23. Published

    Attosecond transient absorption spectroscopy of molecular nitrogen: Vibrational coherences in the b' 1Σ+u statestate+. / Warrick, Erika R.; Baekhoj, Jens E.; Cao, Wei; Fidler, Ashley P.; Jensen, Frank; Madsen, Lars Bojer; Leone, Stephen R.; Neumark, Daniel M.

    In: Chemical Physics Letters, Vol. 683, 01.09.2017, p. 408-415.

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

  24. 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

  25. Published

    Basis Sets in Quantum Chemistry. / Nagy, Balazs; Jensen, Frank.

    Reviews in computational chemistry. ed. / Abby L. Parrill; Kenny Lipkowitz. Vol. 30 Wiley : Wiley, 2017. p. 93-150.

    Research output: Contribution to book/anthology/report/proceedingBook chapterResearchpeer-review

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. Published

    Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids. / Yuan, Yongna; Mills, Matthew J. L.; Popelier, Paul L. A.; Jensen, Frank.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 118, No. 36, 09.2014, p. 7876-7891.

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

  32. Published

    Conformational Interconversions of Amino Acid Derivatives. / Kaminský, Jakub; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 2, 2016, p. 694-705.

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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. Published

    Decay Rate Measurement of the First Vibrationally Excited State of MgH+ in a Cryogenic Paul Trap. / Versolato, O.O.; Schwarz, M.; Hansen, A.K.; Gingell, A.D.; Windberger, A.; Kłosowski, L.; Ullrich, J.; Jensen, F.; Crespo López-Urrutia, J.R.; Drewsen, M.

    In: Physical Review Letters, Vol. 111, No. 5, 30.07.2013, p. 053002.

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

  41. 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

  42. Published

    Describing Molecular Polarizability by a Bond Capacity Model. / Poier, Pier Paolo; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 15, No. 5, 05.2019, p. 3093-3107.

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

  43. 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

  44. Published

    Dissociative capture of hot (3-13 eV) electrons by polypeptide polycations : An efficient process accompanied by secondary fragmentation. / Kjeldsen, Frank; Haselmann, Kim F.; Budnik, Bogdan A.; Jensen, F.; Zubarev, Roman A.

    In: Chemical Physics Letters, Vol. 356, No. 3-4, 2002, p. 201-206.

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

  45. Published

    Do Rotational Barriers Dictate the Regioselectivity in the Ene Reaction of Singlet Oxygen and Triazolinediones with Alkenes? / Orfanopoulos, Michael; Stratakis, Manolis; Elemes, Yiannis; Jensen, Frank.

    In: Journal of American Chemical Society, Vol. 113, No. 8, 1991, p. 3180–3181.

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

  46. Published

    Donor strength of π-extended tetrathiafulvalenes : Ionisation energies vs. oxidation potentials. A joint theoretical and experimental study. / Qvortrup, Katrine; Jakobsen, Marianne Thuen; Gisselbrecht, Jean-Poul; Boudon, Corinne; Jensen, F.; Nielsen, Steen Brøndsted; Neilsen, Mogens Brøndsted.

    In: Journal of Materials Chemistry, Vol. 14, No. 11, 2004, p. 1768-1773.

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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. Published

    Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles by Trienamine Catalysis: Synthesis of Chiral Dihydrocarbazoles. / Li, Yang; Tur, Fernando; Nielsen, Rune; Jiang, Hao; Jensen, Frank; Jørgensen, Karl Anker.

    In: Angewandte Chemie International Edition, Vol. 55, No. 3, 18.01.2016, p. 1020-1024.

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

  53. Published

    Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals. / Paz, Bruno Matos; Klier, Lydia; Næsborg, Line; Lauridsen, Vibeke Henriette; Jensen, Frank; Jørgensen, Karl Anker.

    In: Chemistry: A European Journal, Vol. 22, No. 47, 14.11.2016, p. 16810–16818.

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

  54. Published

    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+). / Li, Yi; Wang, Xuebao; Jensen, Frank; Houk, K. N.; A. Olah, George.

    In: Journal of American Chemical Society, Vol. 112, No. 10, 1990, p. 3922–3926.

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

  55. 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

  56. 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

  57. 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

  58. 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

  59. Published

    Force Field Modelling of Amino Acid Conformational Energies. / Kaminsky, Jakub; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, 2007, p. 1774-1788.

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

  60. Published

    Force Field Modelling of Conformational Energies. The Importance of Intramolecular Polarization. / Rasmussen, T.D.; Ren, P.; Ponder, J.W.; Jensen, Frank.

    In: International Journal of Quantum Chemistry, No. 107, 2007, p. 1390-1395.

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

  61. Published

    Force field modelling of conformational energies. / Rasmussen, Thomas D.; Jensen, F.

    In: Molecular Simulation, Vol. 30, No. 11-12, 2004, p. 801-806.

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

  62. 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

  63. Published

    Grundlæggende kemi. / Christensen, Jørn Bolstad; Jensen, Frank; Thaulov Andersen, Jens Enevold; Hazell, Rita.

    1 ed. Gyldendal, 2016. 482 p.

    Research output: Book/anthology/dissertation/reportBookEducationpeer-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

    Improved radical stabilization energies. / Lehd, Michael; Jensen, F.

    In: Journal of Organic Chemistry, Vol. 56, No. 2, 1991, p. 884-885.

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

  67. 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

  68. Published

    Influence of Basis Sets and Electron Correlation on Theoretically Predicted Infrared Intensities. / Miller, M.D; Jensen, Frank; Chapman, O. L.; Houk, K. N.

    In: J. Phys. Chem., Vol. 93, 1989, p. 4495-4402.

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

  69. Published

    Influence of substituents on kinetic isotope effects. / Nielsen, Peter Aa.; Glad, Sanne S.; Jensen, F.

    In: Journal of the American Chemical Society, Vol. 118, No. 43, 1996, p. 10577-10583.

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

  70. Published

    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. / Nivorozhkin, Alexander L.; Toftlund, Hans; Stein, Poul C.; Jensen, Frank.

    In: Journal of the Chemical Society, Perkin Transactions 2, Vol. 2, No. 12, 1993, p. 2423-2428.

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

  71. Published

    Introduction to Computational Chemistry 3rd. ed. / Jensen, Frank.

    3rd ed. ed. Chichester, UK : Wiley, 2017. 664 p.

    Research output: Book/anthology/dissertation/reportBookEducationpeer-review

  72. Published

    Introduction to Computational Chemistry. 2nd Ed. / Jensen, Frank.

    Hoboken, NJ : John Wiley & Sons, : Chichester: Wiley, 2006. 599 p.

    Research output: Book/anthology/dissertation/reportBookResearchpeer-review

  73. Published

    Introduction to computational chemistry. / Jensen, Frank.

    Chichester : Wiley, 1998 : Chichester: Wiley, 1998. 429 p.

    Research output: Book/anthology/dissertation/reportBookCommunication

  74. 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

  75. Published

    Large Scale Computations in Biological Chemistry. / Jensen, Frank.

    2008. Paper presented at Large Scale Simulations of Complex Systems, Condensed Matter and Fusion Plasma, Zaragoza, Spain.

    Research output: Contribution to conferencePaperResearch

  76. Published

    Lifetime measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul Trap (CryPTEx). / Versolato, O. O.; Schwarz, M.; Hansen, Anders Kragh; Gingell, A. D.; Windberger, A.; Klosowski, L.; Ullrich, J.; Crespo López-Urrutia, J. R.; Jensen, Frank; Drewsen, Michael.

    CPEM Digest (Conference on Precision Electromagnetic Measurements). Institute of Electrical and Electronics Engineers Inc., 2014. p. 56-57 6898256.

    Research output: Contribution to book/anthology/report/proceedingArticle in proceedingsResearchpeer-review

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. Published

    Modeling chemical reactions for conformationally mobile systems with force field methods. / Olsen, Per T.; Jensen, F.

    In: Journal of Chemical Physics, Vol. 118, No. 8, 2003, p. 3523-3531.

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

  84. 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

  85. 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

  86. Published

    Nucleophilic tele-substitution in 2-chloro-3-formylindoles via ring opening-ring closure. / Pluta, Krystian; Andersen, Kim V.; Jensen, F.; Becher, Jan.

    In: Journal of the Chemical Society, Chemical Communications, Vol. 93, No. 24, 1988, p. 1583-1584.

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

  87. 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

  88. 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

  89. 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

  90. 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

  91. Published

    Organocatalytic Asymmetric 1,6-Addition/1,4-Addition Sequence to 2,4-Dienals for the Synthesis of Chiral Chromans. / Poulsen, Pernille H; Feu, Karla Santos; Paz, Bruno Matos; Jensen, Frank; Jørgensen, Karl Anker.

    In: Angewandte Chemie International Edition, Vol. 54, No. 28, 06.07.2015, p. 8203-8207.

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

  92. Published

    Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem. / Paterson, Martin J.; Christiansen, Ove; Jensen, Frank; Ogilby, Peter Remsen.

    In: Photochemistry and Photobiology, Vol. 82, 2006, p. 1136-1160.

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

  93. Published

    Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation. / Nicolaides, Athanassios; Smith, David M.; Jensen, F.; Radom, Leo.

    In: Journal of the American Chemical Society, Vol. 119, No. 34, 1997, p. 8083-8088.

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

  94. Published

    Photomagnetic Switching of Heterometallic Complexes [M(dmf)(4)(H2O)(3)(mu-CN)Fe(CN)(5)]center dot H2O (M = Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory. / Svendsen, Helle; Overgaard, Jacob; Chevallier, M. A.; Collet, E.; Chen, Y.-S.; Jensen, Frank; Iversen, Bo Brummerstedt.

    In: Chemistry: A European Journal, Vol. 16, 2010, p. 7215-7223.

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

  95. Published

    Physical Basis for the Small Bandgap Observed in Some Novel Organic Polyradicals. / Medrano, J.; Mark, J. E.; Jensen, Frank; Molnar, F.

    In: Comp. Pol. Sci., Vol. 5, 1995, p. 71-75.

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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

Previous 1 2 Next