Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

  1. 2019
  2. E-pub ahead of print

    Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex. / Triki, H.; Nagy, B.; Overgaard, J.; Jensen, Frank; Kamoun, S.

    In: Structural Chemistry, 2019.

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

  3. 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

  4. Published

    The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation. / Madsen, Marlene Møller; Thøgersen, Jan; Jensen, Frank; Jensen, Svend Knak.

    In: Physical Chemistry Chemical Physics, 18.03.2019.

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

  5. 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

  6. 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

  7. 2018
  8. Published

    Structural Investigation of Ye'elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields. / Pedersen, Malene Thostrup; Jensen, Frank; Skibsted, Jørgen.

    In: Journal of Physical Chemistry C, Vol. 122, No. 22, 07.06.2018, p. 12077-12089.

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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 2017
  14. 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

  15. 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

  16. 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

  17. Published

    Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. / Villadsen, Nikolaj Lilholm; Jacobsen, Kristian Mark; Keiding, Ulrik; Weibel, Esben Thybo; Christiansen, Bjørn; Vosegaard, Thomas; Bjerring, Morten; Jensen, Frank; Johannsen, Mogens; Tørring, Thomas; Poulsen, Thomas.

    In: Nature Chemistry, Vol. 9, 2017, p. 264-272.

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

  18. Published

    Protonation of Aqueous Alanine by Photoionization of Water. / Thøgersen, Jan; Coletta, Andrea; Keiding, Søren Rud; Jensen, Frank; Jones, Nykola C.; Hoffmann, Søren Vrønning; Jensen, Svend Knak.

    In: Physical Chemistry Chemical Physics, Vol. 19, No. 2, 2017, p. 1560-1570.

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

  19. Published

    Probing the Importance of Charge Flux in Force Field Modeling. / Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 8, 08.08.2017, p. 3715-3721.

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

  20. Published

    Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation. / Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.

    In: Physical Review A, Vol. 96, No. 1, 013423, 25.07.2017.

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

  21. 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

  22. Published

    Using valence bond methods to estimate intramolecular basis set superposition errors. / Jensen, Frank.

    In: Journal of Chemical Physics, Vol. 146, No. 18, 184109, 14.05.2017.

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

  23. 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

  24. 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

  25. 2016
  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 2015
  34. Published

    Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series. / Walt, Samuel G.; Bhargava Ram, N.; Von Conta, Aaron; Tolstikhin, Oleg I.; Madsen, Lars Bojer; Jensen, Frank; Wörner, Hans Jakob.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 119, No. 49, 10.12.2015, p. 11772-11782.

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

  35. Published

    Primary photochemistry of peroxynitrite in aqueous solution. / Thøgersen, Jan; Kissner, Reinhard; Nauser, Thomas; Koppenol, Willem H.; Richter, Bo; Jensen, Frank; Keiding, Søren Rud; Jensen, Svend Knak.

    In: Chemical Physics Letters, Vol. 641, 2015, p. 187-192.

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

  36. Published

    Synthesis and evaluation of galacto-noeurostegine and its 2-deoxy analogue as glycosidase inhibitors. / Salamone, Stéphane; Clement, Lise L.; Viuff, Agnete H; Andersen, Ole Juul; Jensen, Frank; Jensen, Henrik Helligsø.

    In: Organic & Biomolecular Chemistry, Vol. 13, No. 29, 26.06.2015, p. 7979-7992.

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

  37. 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

  38. Published

    The same number of optimized parameters scheme for determining intermolecular interaction energies. / Kristensen, Kasper; Ettenhuber, Patrick; Eriksen, Janus Juul; Jensen, Frank; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 142, 114116, 20.03.2015.

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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 2014
  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 2013
  53. 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

  54. Published

    Theoretical investigations and density functional theory based quantitative structure activity relationships model for novel cytotoxic Pt(IV) complexes. / Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander ; Jensen, Frank; Galanski, Markus ; Keppler, Bernhard K.

    In: Journal of Medicinal Chemistry, Vol. 56, No. 1, 2013, p. 330-344.

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

  55. Published

    Structure factors for tunneling ionization rates of molecules. / Madsen, L.B.; Jensen, F.; Tolstikhin, O.I.; Morishita, T.

    In: Physical Review A, Vol. 87, No. 1, 07.01.2013, p. 013406.

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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 2012
  61. 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

  62. 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

  63. 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

  64. 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

  65. 2011
  66. Published

    Synthesis and inhibiting activity of some 4-hydroxycoumarin derivatives on HIV-1 protease. / Stanchev, Stancho ; Jensen, Frank; Hinkov, Anton ; Atanasov, Vasil ; Genova-Kalou, Petia ; Argirova, Radka ; Manolov, Ilia.

    In: ISRN Pharmaceutics, 2011.

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

  67. Published

    Predicting large-scale conformational changes in proteins using energy-weighted normal modes. / Palmer, David S; Jensen, Frank.

    In: Proteins: Structure, Function, and Bioinformatics, Vol. 79, No. 10, 2011, p. 2778-93.

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

  68. 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

  69. 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

  70. 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

  71. 2010
  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

  77. 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

  78. 2009
  79. 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

  80. 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

  81. 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

  82. 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

  83. 2008
  84. 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

  85. Published

    Synthesis and DFT study of the spectral behavior of new 4-hydroxycoumarins. / Stanchev, S.; Jensen, Frank; Manolov, I.

    In: International Journal of Quantum Chemistry, No. 108, 2008, p. 1340-1351.

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

  86. Published

    Synthesis, Computational Study and Cytotoxic Activity of new 4-Hydroxycoumarin Derivatives. / Stanchev, S.; Momekov, G.; Jensen, Frank; Manolov, I.

    In: European Journal of Medicinal Chemistry, No. 43, 2008, p. 694-706.

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

  87. Published

    The Accuracy of Local MP2 Methods for Conformational Energies. / Kaminsky, J.; Jensen, Frank; Mata, R. A.; Werner, H.-J.

    In: Molecular Physics, No. 106, 2008, p. 1899-1906.

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

  88. 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

  89. 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

  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

    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

  92. 2007
  93. 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

  94. Published

    Two Classes of Alongside Charge-transfer Interactions Defined in One [2]Catenane. / Nygaard, S.; Hansen, S.W.; Huffman, J. C.; Jensen, Frank; Flood, A.H.; Jeppesen, J.O.

    In: Journal of the American Chemical Society, No. 129, 2007, p. 7354-7363.

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

  95. Published

    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. / Kocalka, Petr; Andersen, N. K.; Jensen, Frank; Nielsen, Poul.

    In: ChemBioChem, No. 8, 2007, p. 2106-2116.

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

  96. 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

  97. 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

  98. 2006
  99. 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

  100. 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

  101. Published

    Supramolecular receptor design : Anion-triggered binding of C. / Nielsen, Kent A.; Cho, Won-Seob; Sarova, Ginka H; Petersen, Bo M.; Bond, Andrew D.; Becher, Jan; Jensen, F.; Guldi, Dirk M.; Sessler, Jonathan L.; Jeppesen, Jan O.

    In: Angewandte Chemie International Edition, Vol. 45, No. 41, 2006, p. 6848-6853.

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

  102. 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

  103. 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

  104. 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

  105. 2005
  106. 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

  107. 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

  108. 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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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

  114. 2004
  115. 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

  116. 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

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