All Stories

  1. Polarizable charges in a generalized Born reaction potential

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

    Prof. Frank Jensen

  2. 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

  3. Probing basis set requirements for calculating hyperfine coupling constants

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

    Prof. Frank Jensen

  4. 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

  5. Including implicit solvation in the bond capacity polarization model

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

    Prof. Frank Jensen

  6. Torsional effects in strong-field ionization of molecules

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

    Prof. Frank Jensen

  7. 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

  8. Describing Molecular Polarizability by a Bond Capacity Model

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

    Prof. Frank Jensen

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. Method Calibration or Data Fitting?

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

    Prof. Frank Jensen

  15. 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

  16. 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

  17. 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

  18. 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

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

    Article • July 2017, American Physical Society (APS)

    Prof. Frank Jensen

  20. 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

  21. 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

  22. 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

  23. Local decomposition of imaginary polarizabilities and dispersion coefficients

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

    Prof. Frank Jensen

  24. Protonation of aqueous alanine by photoionization of water

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

    Prof. Frank Jensen

  25. 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

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

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

    Prof. Frank Jensen

  27. Searching the Force Field Electrostatic Multipole Parameter Space

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

    Prof. Frank Jensen

  28. Conformational Interconversions of Amino Acid Derivatives

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

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

  30. 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

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

    Article • Angewandte Chemie, December 2015, Wiley

    Prof. Frank Jensen

  32. 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

  33. 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

  34. Primary photochemistry of peroxynitrite in aqueous solution

    Article • Chemical Physics Letters, November 2015, Elsevier

    Professor Willem H. Koppenol, Prof. Frank Jensen

  35. 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

  36. Attosecond charge migration and its laser control

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

    Prof. Frank Jensen

  37. 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

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

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

    Prof. Frank Jensen

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. Spectroscopy and picosecond dynamics of aqueous NO2

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

    Prof. Frank Jensen

  45. 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

  46. 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

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

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

    Prof. Frank Jensen

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. Structure factors for tunneling ionization rates of molecules

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

    Prof. Frank Jensen

  54. 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

  55. 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

  56. Atomic orbital basis sets

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

    Prof. Frank Jensen

  57. 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

  58. Cross-trienamines in Asymmetric Organocatalysis

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

    Prof. Frank Jensen

  59. 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

  60. 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

  61. 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

  62. Searching Peptide Conformational Space

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

    Prof. Frank Jensen

  63. 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

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

    Article • ISRN Pharmaceutics, January 2011, Hindawi Publishing Corporation

    Prof. Frank Jensen

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

  71. Locating seam minima for macromolecular systems

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

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

  73. 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

  74. Stability of the three tetracoordinated dianions , , and

    Article • Chemical Physics, November 2008, Elsevier

    Prof. Frank Jensen

  75. 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

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

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

    Prof. Frank Jensen

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

    Article • ChemInform, August 2008, Wiley

    Prof. Frank Jensen

  78. 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

  79. The accuracy of local MP2 methods for conformational energies

    Article • Molecular Physics, August 2008, Taylor & Francis

    Prof. Frank Jensen

  80. 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

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

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

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

  83. 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

  84. 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

  85. Force Field Modeling of Amino Acid Conformational Energies

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

    Prof. Frank Jensen

  86. 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

  87. 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

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

    Article • Angewandte Chemie, October 2006, Wiley

    Prof. Frank Jensen

  89. 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

  90. 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

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

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

    Prof. Frank Jensen

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

    Article • Photochemistry and Photobiology, January 2006, Wiley

    Prof. Frank Jensen

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

    Article • Angewandte Chemie, October 2005, Wiley

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

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

    Article • Chemical Physics Letters, August 2005, Elsevier

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

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

    Article • Chemical Physics Letters, May 2005, Elsevier

    Prof. Frank Jensen

  98. 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

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

    Article • Chemical Physics Letters, February 2005, Elsevier

    Prof. Frank Jensen

  100. On the accuracy of numerical Hartree?Fock energies

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

    Prof. Frank Jensen

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

    Article • January 2005, Elsevier

    Prof. Frank Jensen

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

    Article • Molecular Physics, December 2004, Taylor & Francis

    Prof. Frank Jensen

  103. Force Field Modelling of Conformational Energies

    Article • Molecular Simulation, September 2004, Taylor & Francis

    Prof. Frank Jensen

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

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

    Prof. Frank Jensen

  105. 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

  106. 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

  107. 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

  108. Using force fields methods for locating transition structures

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

    Prof. Frank Jensen

  109. The influence of isotopomers on calculated thermodynamics quantities

    Article • Molecular Physics, August 2003, Taylor & Francis

    Prof. Frank Jensen

  110. 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

  111. Transition states from empirical force fields

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

    Prof. Frank Jensen

  112. 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

  113. 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

  114. Electron capture dissociation of weakly bound polypeptide polycationic complexes

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

    Prof. Frank Jensen

  115. 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

  116. 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

  117. 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

  118. 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

  119. Polarization consistent basis sets: Principles

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

    Prof. Frank Jensen

  120. 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

  121. 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

  122. Pyrrolo-Annelated Tetrathiafulvalenes:  The Parent Systems

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

    Prof. Frank Jensen

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

    Article • Chemical Physics Letters, February 2000, Elsevier

    Prof. Frank Jensen

  124. Pyrrolo Annelated Tetrathiafulvalenes:  The Parent Systems

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

    Prof. Frank Jensen

  125. 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

  126. 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

  127. 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

  128. 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

  129. C24: Ring or fullerene?

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

    Prof. Frank Jensen

  130. 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

  131. 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

  132. Conformations of Glycolic Acid.

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

    Prof. Frank Jensen

  133. 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

  134. 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

  135. The magnitude of intramolecular basis set superposition error

    Article • Chemical Physics Letters, November 1996, Elsevier

    Prof. Frank Jensen

  136. 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

  137. 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

  138. Influence of Substituents on Kinetic Isotope Effects

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

    Prof. Frank Jensen

  139. 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

  140. 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

  141. 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

  142. 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

  143. Transition structure modeling by intersecting potential energy surfaces

    Article • Journal of Computational Chemistry, November 1994, Wiley

    Prof. Frank Jensen

  144. 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

  145. 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

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

    Article • Chemical Physics Letters, July 1993, Elsevier

    Prof. Frank Jensen

  147. Crown ether annelated tetrathiafulvalenes. 2

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

    Prof. Frank Jensen

  148. 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

  149. Structure and stability of C24 and B12N12 isomers

    Article • Chemical Physics Letters, January 1993, Elsevier

    Prof. Frank Jensen

  150. 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

  151. 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

  152. A theoretical study of steric effects in SN2 reactions

    Article • Chemical Physics Letters, August 1992, Elsevier

    Prof. Frank Jensen

  153. 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

  154. 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

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

    Article • Journal of Computational Chemistry, November 1991, Wiley

    Prof. Frank Jensen

  156. The dipole moment of carbon monoxide

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

    Prof. Frank Jensen

  157. 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

  158. Improved radical stabilization energies

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

    Prof. Frank Jensen

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

    Article • Chemical Physics Letters, June 1990, Elsevier

    Prof. Frank Jensen

  160. 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

  161. Structure and spectra of chlorine oxide dimers

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

    Prof. Frank Jensen

  162. 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

  163. MNDO calculations on tetrathiafulvalenes

    Article • Synthetic Metals, October 1989, Elsevier

    Prof. Frank Jensen

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

    Article • Chemical Physics Letters, September 1989, Elsevier

    Prof. Frank Jensen

  165. 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

  166. 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

  167. 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

  168. 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

  169. 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

  170. Transition structures for the Claisen rearrangement

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

    Prof. Frank Jensen

  171. 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

  172. 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

  173. 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

  174. 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

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

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

    Prof. Frank Jensen