Institut for Kemi

Aarhus Universitets segl

Publications

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Poier, P. P. & Jensen, F. (2019). Including implicit solvation in the bond capacity polarization model. Journal of Chemical Physics, 151(11), Artikel 114118. https://doi.org/10.1063/1.5120873
Poier, P. P., Lagardère, L., Piquemal, J. P. & Jensen, F. (2019). Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model. Journal of Chemical Theory and Computation, 15(11), 6213-6224. https://doi.org/10.1021/acs.jctc.9b00721
Ambroise, M. A. & Jensen, F. (2019). Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach. Journal of Chemical Theory and Computation, 15(1), 325-337. https://doi.org/10.1021/acs.jctc.8b01071
Jakobsen, P. & Jensen, F. (2019). Probing basis set requirements for calculating hyperfine coupling constants. Journal of Chemical Physics, 151(17), Artikel 174107. https://doi.org/10.1063/1.5128286
Madsen, M. M., Jensen, F., Jensen, S. K. & Thøgersen, J. (2019). The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation. Physical Chemistry Chemical Physics, 21(14), 7358-7366. https://doi.org/10.1039/c8cp07621a
Dnestryan, A. I., Tolstikhin, O. I., Jensen, F. & Madsen, L. B. (2019). Torsional effects in strong-field ionization of molecules. Physical Review Research , 1(2), Artikel 023018. https://doi.org/10.1103/PhysRevResearch.1.023018
Bregnhøj, M., Strunge, K., Sørensen, R. J., Ströbele, M., Hummel, T., Meyer, H. J., Jensen, F. & Ogilby, P. R. (2019). Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV. The Journal of Physical Chemistry A, 123(9), 1730-1739. https://doi.org/10.1021/acs.jpca.9b00541
Kumar, C., Fliegl, H., Jensen, F., Teale, A. M., Reine, S. & Kjærgaard, T. (2018). Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method. International Journal of Quantum Chemistry, 118(16), Artikel e25639. https://doi.org/10.1002/qua.25639
Aggelund, P. A., Sauer, S. P. A. & Jensen, F. (2018). Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. Journal of Chemical Physics, 149(4), Artikel 044117. https://doi.org/10.1063/1.5034109
Jensen, F. (2018). Method Calibration or Data Fitting? Journal of Chemical Theory and Computation, 14(9), 4651-4661. https://doi.org/10.1021/acs.jctc.8b00477
Pedersen, M. T., Jensen, F. & Skibsted, J. (2018). Structural Investigation of Ye'elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields. Journal of Physical Chemistry C, 122(22), 12077-12089. https://doi.org/10.1021/acs.jpcc.8b02497
Dnestryan, A. I., Tolstikhin, O. I., Madsen, L. B. & Jensen, F. (2018). Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies. The Journal of Chemical Physics, 149(16), 164107-1 - 164107-9. Artikel 164107. https://doi.org/10.1063/1.5046902
Warrick, E. R., Baekhoj, J. E., Cao, W., Fidler, A. P., Jensen, F., Madsen, L. B., Leone, S. R. & Neumark, D. M. (2017). Attosecond transient absorption spectroscopy of molecular nitrogen: Vibrational coherences in the b' 1Σ+u statestate+. Chemical Physics Letters, 683, 408-415. https://doi.org/10.1016/j.cplett.2017.02.013
Nagy, B. & Jensen, F. (2017). Basis Sets in Quantum Chemistry. I A. L. Parrill & K. Lipkowitz (red.), Reviews in computational chemistry (Bind 30, s. 93-150). Wiley.
Flinker, M., Lopez, S., Nielsen, D. U., Daasbjerg, K., Jensen, F. & Skrydstrup, T. (2017). Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process. SYNLETT: Accounts and Rapid Communications in Chemical Synthesis, 28(18), 2439-2444. https://doi.org/10.1055/s-0036-1590840
Jensen, F. (2017). How Large is the Elephant in the Density Functional Theory Room? The Journal of Physical Chemistry A, 121(32), 6104-6107. https://doi.org/10.1021/acs.jpca.7b04760
Jensen, F. (2017). Introduction to Computational Chemistry 3rd. ed. (3rd ed. udg.) Wiley.
Harczuk, I., Nagy, B., Jensen, F., Vahtras, O. & Ågren, H. (2017). Local decomposition of imaginary polarizabilities and dispersion coefficients. Physical Chemistry Chemical Physics, 19(30), 20241-20250. https://doi.org/10.1039/c7cp02399e
Sedghamiz, E., Nagy, B. & Jensen, F. (2017). Probing the Importance of Charge Flux in Force Field Modeling. Journal of Chemical Theory and Computation, 13(8), 3715-3721. https://doi.org/10.1021/acs.jctc.7b00296
Thøgersen, J., Coletta, A., Keiding, S. R., Jensen, F., Jones, N. C., Hoffmann, S. V. & Jensen, S. K. (2017). Protonation of Aqueous Alanine by Photoionization of Water. Physical Chemistry Chemical Physics, 19(2), 1560-1570. https://doi.org/10.1039/C6CP07235F
Madsen, L. B., Jensen, F., Dnestryan, A. I. & Tolstikhin, O. I. (2017). Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation. Physical Review A, 96(1), Artikel 013423. https://doi.org/10.1103/PhysRevA.96.013423
Villadsen, N. L., Jacobsen, K. M., Keiding, U., Weibel, E. T., Christiansen, B., Vosegaard, T., Bjerring, M., Jensen, F., Johannsen, M., Tørring, T. & Poulsen, T. (2017). Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. Nature Chemistry, 9(3), 264-272. https://doi.org/10.1038/nchem.2657
Jensen, F. (2017). Using valence bond methods to estimate intramolecular basis set superposition errors. Journal of Chemical Physics, 146(18), Artikel 184109. https://doi.org/10.1063/1.4983229
Kaminský, J. & Jensen, F. (2016). Conformational Interconversions of Amino Acid Derivatives. Journal of Chemical Theory and Computation, 12(2), 694-705. https://doi.org/10.1021/acs.jctc.5b00911
Blom, J., Johansen, T. K., Jensen, F. & Jørgensen, K. A. (2016). Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition. Chemical Communications, 52(44), 7153-7156. https://doi.org/10.1039/c6cc02019d

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Revideret 06.11.2023
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Frank Jensen