All Stories

  1. Excited state small unit cell structure from ultrafast X-ray diffraction

    Article • November 2025, American Chemical Society (ACS)

    Prof. Frank Jensen

  2. Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms

    Article • Journal of Chemical Theory and Computation, September 2025, American Chemical Society (ACS)

    Prof. Frank Jensen

  3. Performance of the bond capacity model for charge polarization in classical molecular dynamics

    Article • The Journal of Chemical Physics, August 2025, American Institute of Physics

    Prof. Frank Jensen

  4. Basis Sets for Calculating Nuclear Magnetic Resonance Parameters

    Article • July 2025, Royal Society of Chemistry

    Prof. Frank Jensen

  5. Calculating Bond Capacities by Linear Response Methods

    Article • Journal of Chemical Theory and Computation, April 2025, American Chemical Society (ACS)

    Prof. Frank Jensen

  6. Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer

    Article • Journal of Chemical Theory and Computation, March 2025, American Chemical Society (ACS)

    Prof. Frank Jensen

  7. Nonadiabatic laser-induced alignment dynamics of alkali-metal dimers on the surface of a helium droplet

    Article • Physical Review A, March 2025, American Physical Society (APS)

    Prof. Frank Jensen

  8. Minimal Basis Iterative Stockholder Decomposition with Multipole Constraints

    Article • Journal of Chemical Theory and Computation, January 2025, American Chemical Society (ACS)

    Prof. Frank Jensen

  9. The primary photolysis of aqueous acrylate

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Prof. Frank Jensen

  10. Tandem synthesis of enantioenriched spirolactones via one-pot Heck–Matsuda reactions directly from nitroarenes

    Article • Organic Chemistry Frontiers, January 2025, Royal Society of Chemistry

    Prof. Frank Jensen

  11. Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Prof. Frank Jensen

  12. Front Cover: Deep‐Ultraviolet Photoexcitation of Aqueous Urea Forms Carbamic Acid/Carbamate in Less Than One Picosecond (Chem. Eur. J. 39/2024)

    Article • Chemistry - A European Journal, June 2024, Wiley

    Prof. Frank Jensen

  13. Deep‐Ultraviolet Photoexcitation of Aqueous Urea Forms Carbamic Acid/Carbamate in Less Than One Picosecond

    Article • Chemistry - A European Journal, May 2024, Wiley

    Prof. Frank Jensen

  14. Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions

    Article • The Journal of Physical Chemistry A, May 2024, American Chemical Society (ACS)

    Prof. Frank Jensen

  15. Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Prof. Frank Jensen

  16. Aqueous pyruvate partly dissociates under deep ultraviolet irradiation but is resilient to near ultraviolet excitation

    Article • Nature Communications, March 2024, Springer Science + Business Media

    Prof. Frank Jensen

  17. Basis Set Superposition Errors Are Partly Basis Set Imbalances

    Article • Journal of Chemical Theory and Computation, January 2024, American Chemical Society (ACS)

    Prof. Frank Jensen

  18. High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration

    Article • Structural Dynamics, January 2024, American Institute of Physics

    Prof. Frank Jensen

  19. Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Prof. Frank Jensen

  20. Aqueous pyruvate partly dissociates when exposed to deep ultraviolet irradiation, but is resilient to near ultraviolet excitation

    Article • November 2023, Springer Science + Business Media

    Prof. Frank Jensen

  21. Quantifying Intramolecular Basis Set Superposition Errors

    Article • Journal of Chemical Theory and Computation, August 2023, American Chemical Society (ACS)

    Prof. Frank Jensen

  22. Nonadiabatic Laser-Induced Alignment Dynamics of Molecules on a Surface

    Article • Physical Review Letters, August 2023, American Physical Society (APS)

    Prof. Frank Jensen

  23. Unifying Charge-Flow Polarization Models

    Article • Journal of Chemical Theory and Computation, June 2023, American Chemical Society (ACS)

    Prof. Frank Jensen

  24. Peptide Bond of Aqueous Dipeptides Is Resilient to Deep Ultraviolet Irradiation

    Article • Journal of the American Chemical Society, April 2023, American Chemical Society (ACS)

    Prof. Frank Jensen

  25. Basis Set Extrapolation of Vibrational Frequencies

    Article • The Journal of Physical Chemistry A, March 2023, American Chemical Society (ACS)

    Prof. Frank Jensen

  26. Laser-induced Coulomb explosion imaging of alkali-metal dimers on helium nanodroplets

    Article • Physical Review A, February 2023, American Physical Society (APS)

    Prof. Frank Jensen

  27. Dissociative ionization and Coulomb explosion of CH4 in two-color asymmetric intense laser fields

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Prof. Frank Jensen

  28. A computer-based solution to the oxidation kinetics of fluorinated and oxygenated volatile organic compounds

    Article • Environmental Science Atmospheres, January 2023, Royal Society of Chemistry

    Prof. Frank Jensen

  29. The primary photolysis of aqueous carbonate di-anions

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Prof. Frank Jensen

  30. Theoretical Sum Frequency Generation Spectra of Protein Amide with Surface-Specific Velocity–Velocity Correlation Functions

    Article • The Journal of Physical Chemistry B, October 2022, American Chemical Society (ACS)

    Prof. Frank Jensen

  31. Asymmetric Dissociative Tunneling Ionization of Tetrafluoromethane in ω − 2ω Intense Laser Fields

    Article • Frontiers in Chemistry, April 2022, Frontiers

    Prof. Frank Jensen

  32. The oxygen–organic molecule photosystem: revisiting the past, recalibrating the present, and redefining the future

    Article • Photochemical & Photobiological Sciences, March 2022, Springer Science + Business Media

    Prof. Frank Jensen

  33. Geometry Dependence of Spin–Orbit Coupling in Complexes of Molecular Oxygen with Atoms, H2, or Organic Molecules

    Article • The Journal of Physical Chemistry A, February 2022, American Chemical Society (ACS)

    Prof. Frank Jensen

  34. The primary photo-dissociation dynamics of aqueous formamide and dimethylformamide

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Frank Jensen

  35. Helicity-dependent dissociative tunneling ionization of CF4 in multicycle circularly polarized intense laser fields

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Frank Jensen

  36. The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Frank Jensen

  37. Using atomic charges to model molecular polarization

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Frank Jensen

  38. Interaction of Amyloid-β-(1–42) Peptide and Its Aggregates with Lipid/Water Interfaces Probed by Vibrational Sum-Frequency Generation Spectroscopy

    Article • The Journal of Physical Chemistry B, October 2021, American Chemical Society (ACS)

    Prof. Frank Jensen

  39. Computational Chemistry: The Exciting Opportunities and the Boring Details

    Article • Israel Journal of Chemistry, June 2021, Wiley

    Prof. Frank Jensen

  40. Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods

    Article • Journal of Chemical Theory and Computation, April 2021, American Chemical Society (ACS)

    Prof. Frank Jensen

  41. The primary photolysis dynamics of oxalate in aqueous solution: decarboxylation

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Frank Jensen

  42. The primary photo-dissociation dynamics of lactate in aqueous solution: decarboxylation prevents dehydroxylation

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Frank Jensen

  43. The complex between molecular oxygen and an organic molecule: modeling optical transitions to the intermolecular charge-transfer state

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Frank Jensen

  44. Laser-induced Coulomb-explosion imaging of the CS2 dimer: The effect of non-Coulombic interactions

    Article • Physical Review A, December 2020, American Physical Society (APS)

    Prof. Frank Jensen

  45. Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets

    Article • Journal of Chemical Theory and Computation, December 2020, American Chemical Society (ACS)

    Prof. Frank Jensen

  46. Polarizable charges in a generalized Born reaction potential

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Prof. Frank Jensen

  47. Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach

    Article • The Journal of Physical Chemistry A, April 2020, American Chemical Society (ACS)

    Prof. Frank Jensen

  48. Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer

    Article • The Journal of Physical Chemistry B, February 2020, American Chemical Society (ACS)

    Prof. Frank Jensen

  49. The primary photo-dissociation dynamics of amino acids in aqueous solution: breaking the Cα-bond

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof. Frank Jensen

  50. Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof. Frank Jensen

  51. Probing basis set requirements for calculating hyperfine coupling constants

    Article • The Journal of Chemical Physics, November 2019, American Institute of Physics

    Prof. Frank Jensen

  52. Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

    Article • Journal of Chemical Theory and Computation, September 2019, American Chemical Society (ACS)

    Prof. Frank Jensen

  53. Including implicit solvation in the bond capacity polarization model

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Prof. Frank Jensen

  54. Torsional effects in strong-field ionization of molecules

    Article • Physical Review Research, September 2019, American Physical Society (APS)

    Prof. Frank Jensen

  55. Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex

    Article • Structural Chemistry, June 2019, Springer Science + Business Media

    Prof. Frank Jensen

  56. Describing Molecular Polarizability by a Bond Capacity Model

    Article • Journal of Chemical Theory and Computation, March 2019, American Chemical Society (ACS)

    Prof. Frank Jensen

  57. Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV

    Article • The Journal of Physical Chemistry A, February 2019, American Chemical Society (ACS)

    Prof. Frank Jensen

  58. The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof. Frank Jensen

  59. Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

    Article • Journal of Chemical Theory and Computation, November 2018, American Chemical Society (ACS)

    Prof. Frank Jensen

  60. Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies

    Article • The Journal of Chemical Physics, October 2018, American Institute of Physics

    Prof. Frank Jensen

  61. Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

    Article • The Journal of Chemical Physics, July 2018, American Institute of Physics

    Prof. Frank Jensen, Dr Stephan P. A. Sauer

  62. Method Calibration or Data Fitting?

    Article • Journal of Chemical Theory and Computation, July 2018, American Chemical Society (ACS)

    Prof. Frank Jensen

  63. Structural Investigation of Ye’elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields

    Article • The Journal of Physical Chemistry C, May 2018, American Chemical Society (ACS)

    Prof. Frank Jensen

  64. Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

    Article • International Journal of Quantum Chemistry, May 2018, Wiley

    Prof. Frank Jensen

  65. Attosecond transient absorption spectroscopy of molecular nitrogen: Vibrational coherences in the b′ 1Σ+u state

    Article • Chemical Physics Letters, September 2017, Elsevier

    Prof. Frank Jensen

  66. How Large is the Elephant in the Density Functional Theory Room?

    Article • The Journal of Physical Chemistry A, August 2017, American Chemical Society (ACS)

    Prof. Frank Jensen

  67. Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation

    Article • July 2017, American Physical Society (APS)

    Prof. Frank Jensen

  68. Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process

    Article • Synlett, July 2017, Thieme Publishing Group

    Prof. Frank Jensen

  69. Probing the Importance of Charge Flux in Force Field Modeling

    Article • Journal of Chemical Theory and Computation, June 2017, American Chemical Society (ACS)

    Prof. Frank Jensen

  70. Using valence bond methods to estimate intramolecular basis set superposition errors

    Article • The Journal of Chemical Physics, May 2017, American Institute of Physics

    Prof. Frank Jensen

  71. Local decomposition of imaginary polarizabilities and dispersion coefficients

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Prof. Frank Jensen

  72. Protonation of aqueous alanine by photoionization of water

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Prof. Frank Jensen

  73. Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products

    Article • Nature Chemistry, November 2016, Nature

    Dr Mogens Johannsen, Prof. Frank Jensen

  74. Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals

    Article • Chemistry - A European Journal, September 2016, Wiley

    Prof. Frank Jensen

  75. Searching the Force Field Electrostatic Multipole Parameter Space

    Article • Journal of Chemical Theory and Computation, March 2016, American Chemical Society (ACS)

    Prof. Frank Jensen

  76. Conformational Interconversions of Amino Acid Derivatives

    Article • Journal of Chemical Theory and Computation, January 2016, American Chemical Society (ACS)

    Prof. Frank Jensen

  77. Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition

    Article • Chemical Communications, January 2016, Royal Society of Chemistry

    Prof. Frank Jensen

  78. Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Prof. Frank Jensen

  79. Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles by Trienamine Catalysis: Synthesis of Chiral Dihydrocarbazoles

    Article • Angewandte Chemie, December 2015, Wiley

    Prof. Frank Jensen

  80. Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series

    Article • The Journal of Physical Chemistry A, November 2015, American Chemical Society (ACS)

    Prof. Frank Jensen

  81. Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins

    Article • The Journal of Physical Chemistry B, November 2015, American Chemical Society (ACS)

    Prof. Frank Jensen

  82. Primary photochemistry of peroxynitrite in aqueous solution

    Article • Chemical Physics Letters, November 2015, Elsevier

    Professor Willem H. Koppenol, Prof. Frank Jensen

  83. Measurement and laser control of attosecond charge migration in ionized iodoacetylene

    Article • Science, October 2015, American Association for the Advancement of Science

    Prof. Frank Jensen

  84. Attosecond charge migration and its laser control

    Article • Journal of Physics Conference Series, September 2015, Institute of Physics Publishing

    Prof. Frank Jensen

  85. Organocatalytic Asymmetric 1,6-Addition/1,4-Addition Sequence to 2,4-Dienals for the Synthesis of Chiral Chromans

    Article • Angewandte Chemie, May 2015, Wiley

    Prof. Frank Jensen

  86. Observation of laser-induced electronic structure in oriented polyatomic molecules

    Article • Nature Communications, May 2015, Springer Science + Business Media

    Prof. Frank Jensen

  87. The same number of optimized parameters scheme for determining intermolecular interaction energies

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Prof. Frank Jensen

  88. Synthesis and evaluation of galacto-noeurostegine and its 2-deoxy analogue as glycosidase inhibitors

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Prof. Frank Jensen

  89. Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding

    Article • Journal of Chemical Theory and Computation, December 2014, American Chemical Society (ACS)

    Prof. Frank Jensen

  90. Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

    Article • Journal of Chemical Theory and Computation, November 2014, American Chemical Society (ACS)

    Prof. Frank Jensen

  91. Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

    Article • The Journal of Physical Chemistry A, September 2014, American Chemical Society (ACS)

    Professor Paul Popelier, Prof. Frank Jensen

  92. Spectroscopy and picosecond dynamics of aqueous NO2

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Prof. Frank Jensen

  93. Lifetime measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul Trap (CryPTEx)

    Article • August 2014, Institute of Electrical & Electronics Engineers (IEEE)

    Prof. Frank Jensen

  94. A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs

    Article • Journal of Medicinal Chemistry, July 2014, American Chemical Society (ACS)

    Prof. Frank Jensen

  95. Application of the weak-field asymptotic theory to tunneling ionization ofH2O

    Article • Physical Review A, March 2014, American Physical Society (APS)

    Prof. Frank Jensen

  96. Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Prof. Frank Jensen

  97. On the photostability of peptides after selective photoexcitation of the backbone: prompt versus slow dissociation

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Prof. Frank Jensen

  98. Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

    Article • Journal of Chemical Theory and Computation, August 2013, American Chemical Society (ACS)

    Prof. Frank Jensen

  99. Decay Rate Measurement of the First Vibrationally Excited State ofMgH+in a Cryogenic Paul Trap

    Article • Physical Review Letters, July 2013, American Physical Society (APS)

    Prof. Frank Jensen

  100. Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations

    Article • Theoretical Chemistry Accounts, July 2013, Springer Science + Business Media

    Prof. Frank Jensen

  101. Structure factors for tunneling ionization rates of molecules

    Article • Physical Review A, January 2013, American Physical Society (APS)

    Prof. Frank Jensen

  102. Polarization consistent basis sets. VIII. The transition metals Sc-Zn

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Prof. Frank Jensen

  103. Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes

    Article • Journal of Medicinal Chemistry, December 2012, American Chemical Society (ACS)

    Prof. Frank Jensen

  104. Atomic orbital basis sets

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, October 2012, Wiley

    Prof. Frank Jensen

  105. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

    Article • Journal of Chemical Theory and Computation, September 2012, American Chemical Society (ACS)

    Prof. Frank Jensen

  106. Cross-trienamines in Asymmetric Organocatalysis

    Article • Journal of the American Chemical Society, July 2012, American Chemical Society (ACS)

    Prof. Frank Jensen

  107. Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

    Article • The Journal of Chemical Physics, March 2012, American Institute of Physics

    Prof. Frank Jensen

  108. Predicting large-scale conformational changes in proteins using energy-weighted normal modes

    Article • Proteins Structure Function and Bioinformatics, August 2011, Wiley

    Dr David S Palmer, Prof. Frank Jensen

  109. Duplex and Triplex Formation of Mixed Pyrimidine Oligonucleotides with Stacking of Phenyl-triazole Moieties in the Major Groove

    Article • The Journal of Organic Chemistry, August 2011, American Chemical Society (ACS)

    Prof. Frank Jensen

  110. Searching Peptide Conformational Space

    Article • Journal of Chemical Theory and Computation, May 2011, American Chemical Society (ACS)

    Prof. Frank Jensen

  111. Harmonic Vibrational Analysis in Delocalized Internal Coordinates

    Article • Journal of Chemical Theory and Computation, January 2011, American Chemical Society (ACS)

    Dr David S Palmer, Prof. Frank Jensen

  112. Synthesis and Inhibiting Activity of Some 4-Hydroxycoumarin Derivatives on HIV-1 Protease

    Article • ISRN Pharmaceutics, January 2011, Hindawi Publishing Corporation

    Prof. Frank Jensen

  113. Describing Anions by Density Functional Theory: Fractional Electron Affinity

    Article • Journal of Chemical Theory and Computation, August 2010, American Chemical Society (ACS)

    Prof. Frank Jensen

  114. Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model

    Article • The Journal of Chemical Physics, July 2010, American Institute of Physics

    Dr David S Palmer, Prof. Frank Jensen

  115. 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

    Article • Bioorganic & Medicinal Chemistry, July 2010, Elsevier

    Professor Pawan K. Sharma, Prof. Frank Jensen

  116. Photomagnetic Switching of Heterometallic Complexes [M(dmf) 4 (H 2 O) 3 (μ-CN)Fe(CN) 5 ]⋅H 2 O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory

    Article • Chemistry - A European Journal, May 2010, Wiley

    Dr Jacob Overgaard, Prof. Frank Jensen

  117. The optimum contraction of basis sets for calculating spin–spin coupling constants

    Article • Theoretical Chemistry Accounts, November 2009, Springer Science + Business Media

    Prof. Frank Jensen

  118. An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

    Article • Journal of Chemical Theory and Computation, November 2009, American Chemical Society (ACS)

    Prof. Frank Jensen

  119. Locating seam minima for macromolecular systems

    Article • Theoretical Chemistry Accounts, April 2009, Springer Science + Business Media

    Prof. Frank Jensen

  120. Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas

    Article • Australian Journal of Chemistry, January 2009, CSIRO Publishing

    Prof. Frank Jensen

  121. Modeling enzymatic transition states by force field methods

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Prof. Frank Jensen, Professor Hans Jørgen Aagaard Jensen

  122. Stability of the three tetracoordinated dianions , , and

    Article • Chemical Physics, November 2008, Elsevier

    Prof. Frank Jensen

  123. DFT study of the structure and spectral behavior of new pt(II) complexes with 5‐methyl‐5(4‐pyridyl)hydantoin

    Article • International Journal of Quantum Chemistry, October 2008, Wiley

    Professor Darvin Slavchev Ivanov, Prof. Frank Jensen

  124. A click chemistry approach towards nucleic acid major groove functionalization

    Article • Nucleic Acids Symposium Series, September 2008, Oxford University Press (OUP)

    Prof. Frank Jensen

  125. ChemInform Abstract: Synthesis, Computational Study and Cytotoxic Activity of New 4-Hydroxycoumarin Derivatives.

    Article • ChemInform, August 2008, Wiley

    Prof. Frank Jensen

  126. Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

    Article • The Journal of Chemical Physics, August 2008, American Institute of Physics

    Prof. Frank Jensen

  127. The accuracy of local MP2 methods for conformational energies

    Article • Molecular Physics, August 2008, Taylor & Francis

    Prof. Frank Jensen

  128. Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

    Article • Journal of Chemical Theory and Computation, April 2008, American Chemical Society (ACS)

    Prof. Frank Jensen

  129. Synthesis, computational study and cytotoxic activity of new 4-hydroxycoumarin derivatives

    Article • European Journal of Medicinal Chemistry, April 2008, Elsevier

    Prof. Frank Jensen

  130. Synthesis and DFT study of the spectral behavior of new 4-hydroxycoumarins

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Prof. Frank Jensen

  131. Synthesis of 5-(1,2,3-Triazol-4-yl)-2′-deoxyuridines by a Click Chemistry Approach: Stacking of Triazoles in the Major Groove Gives Increased Nucleic Acid Duplex Stability

    Article • ChemBioChem, November 2007, Wiley

    Prof. Frank Jensen

  132. Polarization Consistent Basis Sets. 4:  The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar†

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Prof. Frank Jensen

  133. Force Field Modeling of Amino Acid Conformational Energies

    Article • Journal of Chemical Theory and Computation, August 2007, American Chemical Society (ACS)

    Prof. Frank Jensen

  134. Two Classes of Alongside Charge-Transfer Interactions Defined in One [2]Catenane

    Article • Journal of the American Chemical Society, June 2007, American Chemical Society (ACS)

    Prof. Frank Jensen

  135. Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Prof. Frank Jensen

  136. Supramolecular Receptor Design: Anion-Triggered Binding of C60

    Article • Angewandte Chemie, October 2006, Wiley

    Prof. Frank Jensen

  137. The Basis Set Convergence of Spin−Spin Coupling Constants Calculated by Density Functional Methods

    Article • Journal of Chemical Theory and Computation, August 2006, American Chemical Society (ACS)

    Prof. Frank Jensen

  138. Anticancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies

    Article • Bioorganic & Medicinal Chemistry, August 2006, Elsevier

    Prof. Frank Jensen

  139. Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls

    Article • Dalton Transactions, January 2006, Royal Society of Chemistry

    Prof. Frank Jensen

  140. Overview of Theoretical and Computational Methods Applied to the Oxygen–Organic Molecule Photosystem

    Article • Photochemistry and Photobiology, January 2006, Wiley

    Prof. Frank Jensen

  141. Christopher S. Foote (1935-2005): Singlet Oxygen

    Article • Angewandte Chemie, October 2005, Wiley

    Prof. Frank Jensen

  142. Squeezing the [Cu−OH···H2O−Cu]3+Bridge by Cryptate Encapsulation

    Article • Inorganic Chemistry, August 2005, American Chemical Society (ACS)

    Prof. Frank Jensen

  143. The magnitude of pseudo-potential errors for bond distances and vibrational frequencies

    Article • Chemical Physics Letters, August 2005, Elsevier

    Prof. Frank Jensen

  144. Estimating the Hartree—Fock limit from finite basis set calculations

    Article • Theoretical Chemistry Accounts, June 2005, Springer Science + Business Media

    Prof. Frank Jensen

  145. The magnitude of pseudo-potential errors for density functional calculations

    Article • Chemical Physics Letters, May 2005, Elsevier

    Prof. Frank Jensen

  146. Contracted basis sets for density functional calculations: Segmented versus general contraction

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Prof. Frank Jensen

  147. The effect of different density functional methods on basis set parameters

    Article • Chemical Physics Letters, February 2005, Elsevier

    Prof. Frank Jensen

  148. On the accuracy of numerical Hartree?Fock energies

    Article • Theoretical Chemistry Accounts, January 2005, Springer Science + Business Media

    Prof. Frank Jensen

  149. Chapter 1 An Introduction to the State of the Art in Quantum Chemistry

    Article • January 2005, Elsevier

    Prof. Frank Jensen

  150. A comparison of polarization and bond functions for density functional calculations

    Article • Molecular Physics, December 2004, Taylor & Francis

    Prof. Frank Jensen

  151. Force Field Modelling of Conformational Energies

    Article • Molecular Simulation, September 2004, Taylor & Francis

    Prof. Frank Jensen

  152. Polarization consistent basis sets. V. The elements Si–Cl

    Article • The Journal of Chemical Physics, August 2004, American Institute of Physics

    Prof. Frank Jensen

  153. A Novel Zeolite-Induced Population of a Planar Viologen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays

    Article • The Journal of Physical Chemistry B, April 2004, American Chemical Society (ACS)

    Prof. Frank Jensen

  154. Donor strength of π-extended tetrathiafulvalenes: ionisation energies vs. oxidation potentials. A joint theoretical and experimental study

    Article • Journal of Materials Chemistry, January 2004, Royal Society of Chemistry

    Prof. Frank Jensen

  155. The structure of higher homologues of 1,6,6aλ4-trithiapentalenes the question of no-bond-single-bond-resonance in five sulfuratom homologues

    Article • Tetrahedron, December 2003, Elsevier

    Prof. Frank Jensen

  156. Using force fields methods for locating transition structures

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Prof. Frank Jensen

  157. The influence of isotopomers on calculated thermodynamics quantities

    Article • Molecular Physics, August 2003, Taylor & Francis

    Prof. Frank Jensen

  158. Modeling chemical reactions for conformationally mobile systems with force field methods

    Article • The Journal of Chemical Physics, February 2003, American Institute of Physics

    Prof. Frank Jensen

  159. Transition states from empirical force fields

    Article • Theoretical Chemistry Accounts, February 2003, Springer Science + Business Media

    Prof. Frank Jensen

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

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Prof. Frank Jensen

  161. Polarization consistent basis sets. III. The importance of diffuse functions

    Article • The Journal of Chemical Physics, November 2002, American Institute of Physics

    Prof. Frank Jensen

  162. Electron capture dissociation of weakly bound polypeptide polycationic complexes

    Article • Rapid Communications in Mass Spectrometry, November 2002, Wiley

    Prof. Frank Jensen

  163. Towards An Understanding of the Mechanism of Electron-Capture Dissociation: A Historical Perspective and Modern Ideas

    Article • European Journal of Mass Spectrometry, October 2002, SAGE Publications

    Prof. Frank Jensen

  164. Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit

    Article • The Journal of Chemical Physics, May 2002, American Institute of Physics

    Prof. Frank Jensen

  165. Dissociative capture of hot (3–13 eV) electrons by polypeptide polycations: an efficient process accompanied by secondary fragmentation

    Article • Chemical Physics Letters, April 2002, Elsevier

    Prof. Frank Jensen

  166. Erratum: “Polarization consistent basis sets: Principles” [J. Chem. Phys. 115, 9113 (2001)]

    Article • The Journal of Chemical Physics, February 2002, American Institute of Physics

    Prof. Frank Jensen

  167. Polarization consistent basis sets: Principles

    Article • The Journal of Chemical Physics, November 2001, American Institute of Physics

    Prof. Frank Jensen

  168. Steric Effects in SN2 Reactions. The Influence of Microsolvation

    Article • The Journal of Physical Chemistry A, April 2001, American Chemical Society (ACS)

    Prof. Frank Jensen

  169. The basis set convergence of the Hartree-Fock energy for H 3 + , Li 2 and N 2

    Article • Theoretical Chemistry Accounts, September 2000, Springer Science + Business Media

    Prof. Frank Jensen

  170. Pyrrolo-Annelated Tetrathiafulvalenes:  The Parent Systems

    Article • The Journal of Organic Chemistry, September 2000, American Chemical Society (ACS)

    Prof. Frank Jensen

  171. The basis set convergence of the density functional energy for H2

    Article • Chemical Physics Letters, February 2000, Elsevier

    Prof. Frank Jensen

  172. Pyrrolo Annelated Tetrathiafulvalenes:  The Parent Systems

    Article • Organic Letters, October 1999, American Chemical Society (ACS)

    Prof. Frank Jensen

  173. The basis set convergence of the Hartree–Fock energy for H2

    Article • The Journal of Chemical Physics, April 1999, American Institute of Physics

    Prof. Frank Jensen

  174. Stationary points on the H 2 CO potential energy surface: dependence on theoretical level

    Article • Theoretical Chemistry Accounts, September 1998, Springer Science + Business Media

    Prof. Frank Jensen

  175. Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids

    Article • The Journal of Organic Chemistry, May 1998, American Chemical Society (ACS)

    Prof. Frank Jensen

  176. Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism

    Article • Journal of the American Chemical Society, May 1998, American Chemical Society (ACS)

    Prof. Frank Jensen

  177. C24: Ring or fullerene?

    Article • The Journal of Chemical Physics, February 1998, American Institute of Physics

    Prof. Frank Jensen

  178. Phenyl Radical, Cation, and Anion. The Triplet−Singlet Gap and Higher Excited States of the Phenyl Cation

    Article • Journal of the American Chemical Society, August 1997, American Chemical Society (ACS)

    Prof. Frank Jensen

  179. Experimental andab InitioComputational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives

    Article • Journal of the American Chemical Society, May 1997, American Chemical Society (ACS)

    Prof. Frank Jensen

  180. Conformations of Glycolic Acid.

    Article • Acta Chemica Scandinavica, January 1997, Danish Chemical Society

    Prof. Frank Jensen

  181. Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems

    Article • The Journal of Organic Chemistry, January 1997, American Chemical Society (ACS)

    Prof. Frank Jensen

  182. Transition State Looseness and α-Secondary Kinetic Isotope Effects

    Article • Journal of the American Chemical Society, January 1997, American Chemical Society (ACS)

    Prof. Frank Jensen

  183. The magnitude of intramolecular basis set superposition error

    Article • Chemical Physics Letters, November 1996, Elsevier

    Prof. Frank Jensen

  184. Gradient extremal bifurcation and turning points: An application to the H2CO potential energy surface

    Article • The Journal of Chemical Physics, May 1996, American Institute of Physics

    Prof. Frank Jensen

  185. Basis Set and Correlation Effects on Transition State Geometries and Kinetic Isotope Effects

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Prof. Frank Jensen

  186. Influence of Substituents on Kinetic Isotope Effects

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Prof. Frank Jensen

  187. Ring Strain Effects on the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen

    Article • The Journal of Organic Chemistry, January 1996, American Chemical Society (ACS)

    Prof. Frank Jensen

  188. Surface-enhanced Raman spectroscopic investigations of thiazole orange derivatives using visible and near-infrared excitation

    Article • Journal of Raman Spectroscopy, November 1995, Wiley

    Prof. Frank Jensen

  189. A Theoretical Study of the Allene Effect in [1,n] Sigmatropic Hydrogen Shifts

    Article • Journal of the American Chemical Society, July 1995, American Chemical Society (ACS)

    Prof. Frank Jensen

  190. Locating transition structures by mode following: A comparison of six methods on the Ar8 Lennard‐Jones potential

    Article • The Journal of Chemical Physics, May 1995, American Institute of Physics

    Prof. Frank Jensen

  191. Transition structure modeling by intersecting potential energy surfaces

    Article • Journal of Computational Chemistry, November 1994, Wiley

    Prof. Frank Jensen

  192. Inference of Transition State Geometries from Kinetic Isotope Effects: An Ab Initio Study of an E2 Model System

    Article • Journal of the American Chemical Society, October 1994, American Chemical Society (ACS)

    Prof. Frank Jensen

  193. Ab initio study of the nucleophilic ring opening of ethylene oxide. Connection between secondary kinetic isotope effects and transition structures

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1994, Royal Society of Chemistry

    Prof. Frank Jensen

  194. The stability of cage and ring isomers for carbon and boron nitride clusters

    Article • Chemical Physics Letters, July 1993, Elsevier

    Prof. Frank Jensen

  195. Crown ether annelated tetrathiafulvalenes. 2

    Article • The Journal of Organic Chemistry, March 1993, American Chemical Society (ACS)

    Prof. Frank Jensen

  196. Influence of the chalcogenocarbonyl group on the structure of heterocyclic analogues of β-tricarbonyl compounds. Synthesis and structural features of Schiff bases derived from 3-formyl-4-thio(seleno)coumarin

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1993, Royal Society of Chemistry

    Prof. Frank Jensen

  197. Structure and stability of C24 and B12N12 isomers

    Article • Chemical Physics Letters, January 1993, Elsevier

    Prof. Frank Jensen

  198. Reaction of organic sulfides with singlet oxygen. A theoretical study including electron correlation

    Article • The Journal of Organic Chemistry, November 1992, American Chemical Society (ACS)

    Prof. Frank Jensen

  199. Structure and stability of complexes of glycine and glycine methyl analogs with H+, Li+, and Na+

    Article • Journal of the American Chemical Society, November 1992, American Chemical Society (ACS)

    Prof. Frank Jensen

  200. A theoretical study of steric effects in SN2 reactions

    Article • Chemical Physics Letters, August 1992, Elsevier

    Prof. Frank Jensen

  201. New extended .pi.-electron donors. Tetrathiafulvalene systems with heterocyclic spacer groups

    Article • Journal of the American Chemical Society, June 1992, American Chemical Society (ACS)

    Prof. Frank Jensen

  202. Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling

    Article • Journal of the American Chemical Society, February 1992, American Chemical Society (ACS)

    Prof. Frank Jensen

  203. A general procedure for obtaining wave functions obeying the virial theorem

    Article • Journal of Computational Chemistry, November 1991, Wiley

    Prof. Frank Jensen

  204. The dipole moment of carbon monoxide

    Article • The Journal of Chemical Physics, May 1991, American Institute of Physics

    Prof. Frank Jensen

  205. Do rotational barriers dictate the regioselectivity in the ene reactions of singlet oxygen and triazolinedione with alkenes?

    Article • Journal of the American Chemical Society, April 1991, American Chemical Society (ACS)

    Prof. Frank Jensen

  206. Improved radical stabilization energies

    Article • The Journal of Organic Chemistry, January 1991, American Chemical Society (ACS)

    Prof. Frank Jensen

  207. A remarkable large effect of spin contamination on calculated vibrational frequencies

    Article • Chemical Physics Letters, June 1990, Elsevier

    Prof. Frank Jensen

  208. 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+)

    Article • Journal of the American Chemical Society, May 1990, American Chemical Society (ACS)

    Prof. Frank Jensen

  209. Structure and spectra of chlorine oxide dimers

    Article • The Journal of Physical Chemistry B, March 1990, American Chemical Society (ACS)

    Prof. Frank Jensen

  210. AM1 calculations of substituent effects in retro-Diels-Alder reactions

    Article • The Journal of Organic Chemistry, February 1990, American Chemical Society (ACS)

    Prof. Frank Jensen

  211. MNDO calculations on tetrathiafulvalenes

    Article • Synthetic Metals, October 1989, Elsevier

    Prof. Frank Jensen

  212. The [1,3]-hydrogen shift in cyclopropene. Does it exist?

    Article • Chemical Physics Letters, September 1989, Elsevier

    Prof. Frank Jensen

  213. The calculation of electric dipole moments from the polarization propagator. Theory and application

    Article • The Journal of Chemical Physics, July 1989, American Institute of Physics

    Prof. Frank Jensen

  214. Influence of basis sets and electron correlation on theoretically predicted infrared intensities

    Article • The Journal of Physical Chemistry B, June 1989, American Chemical Society (ACS)

    Prof. Frank Jensen

  215. The walk rearrangement in bicyclo[2.1.0]pent-2-ene. An MCSCF study

    Article • Journal of the American Chemical Society, June 1989, American Chemical Society (ACS)

    Prof. Frank Jensen

  216. A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

    Article • Chemical Physics Letters, September 1988, Elsevier

    Prof. Frank Jensen

  217. Reaction of singlet oxygen with organic sulfides. A theoretical study

    Article • Journal of the American Chemical Society, April 1988, American Chemical Society (ACS)

    Prof. Frank Jensen

  218. Transition structures for the Claisen rearrangement

    Article • Journal of the American Chemical Society, March 1988, American Chemical Society (ACS)

    Prof. Frank Jensen

  219. Nucleophilic tele-substitution in 2-chloro-3-formylindoles via ring opening–ring closure

    Article • Journal of the Chemical Society Chemical Communications, January 1988, Royal Society of Chemistry

    Prof. Frank Jensen

  220. Reaction of 4-phenyl-1,2,4-triazoline-3,5-dione with substituted butadienes. A nonconcerted Diels-Alder reaction

    Article • Journal of the American Chemical Society, October 1987, American Chemical Society (ACS)

    Prof. Frank Jensen

  221. CHEMISTRY OF SINGLET OXYGEN—48. ISOLATION and STRUCTURE OF THE PRIMARY PRODUCT OF PHOTOOXYGENATION OF 3,5-DI-t-BUTYL CATECHOL

    Article • Photochemistry and Photobiology, September 1987, Wiley

    Prof. Frank Jensen

  222. Correlated transition structure for the 1,5-sigmatropic hydrogen shift

    Article • Journal of the American Chemical Society, May 1987, American Chemical Society (ACS)

    Prof. Frank Jensen

  223. Chemistry of singlet oxygen. 49. Photooxidation of thiiranes

    Article • Journal of the American Chemical Society, March 1987, American Chemical Society (ACS)

    Prof. Frank Jensen