All Stories

  1. The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Michael Harding

  2. Coupled-cluster techniques for computational chemistry: The CFOUR program package

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

    Michael Harding

  3. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

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

    Michael Harding

  4. Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HC5N

    Article • Journal of Molecular Spectroscopy, May 2020, Elsevier

    Michael Harding

  5. The first microsolvation step for furans: New experiments and benchmarking strategies

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

    Mr Leonardo Baptista, Michael Harding

  6. Frequency-comb spectroscopy on pure quantum states of a single molecular ion

    Article • Science, March 2020, American Association for the Advancement of Science

    Michael Harding

  7. Understanding UV–Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study

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

    Michael Harding

  8. Bethe–Salpeter correlation energies of atoms and molecules

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

    Michael Harding

  9. A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS

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

    Michael Harding

  10. Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide

    Article • Journal of Molecular Spectroscopy, August 2018, Elsevier

    Michael Harding

  11. High-accuracy extrapolated ab initio thermochemistry of the NCN radical

    Article • Chemical Physics Letters, August 2018, Elsevier

    Michael Harding

  12. Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules

    Article • Molecular Physics, February 2018, Taylor & Francis

    Michael Harding

  13. Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Michael Harding

  14. The furan microsolvation blind challenge for quantum chemical methods: First steps

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

    Mr Leonardo Baptista, Michael Harding

  15. Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory

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

    Michael Harding

  16. Quasi-Particle Self-Consistent GW for Molecules

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

    Michael Harding

  17. Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium

    Article • Inorganic Chemistry, March 2016, American Chemical Society (ACS)

    Michael Harding

  18. Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes

    Article • ChemPhysChem, October 2015, Wiley

    Michael Harding

  19. Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods

    Article • Molecular Physics, April 2015, Taylor & Francis

    Michael Harding

  20. The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

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

    Michael Harding

  21. Millimeter- and submillimeter-wave spectroscopy of disulfur dioxide, OSSO

    Article • Journal of Molecular Spectroscopy, January 2015, Elsevier

    Michael Harding

  22. Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase

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

    Michael Harding

  23. Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy

    Article • The Journal of Physical Chemistry Letters, May 2014, American Chemical Society (ACS)

    Michael Harding

  24. Substitutional Photoluminescence Modulation in Adducts of a Europium Chelate with a Range of Alkali Metal Cations: A Gas-Phase Study

    Article • The Journal of Physical Chemistry A, December 2013, American Chemical Society (ACS)

    Michael Harding

  25. Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals

    Article • Molecular Physics, September 2013, Taylor & Francis

    Michael Harding

  26. The bromine nuclear quadrupole moment revisited

    Article • Molecular Physics, May 2013, Taylor & Francis

    Michael Harding

  27. High-Resolution Spectroscopy of C3 around 3 μm

    Article • The Journal of Physical Chemistry A, April 2013, American Chemical Society (ACS)

    Michael Harding

  28. Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Michael Harding

  29. Benchmarking the Lithium–Thiophene Complex

    Article • ChemPhysChem, December 2012, Wiley

    Michael Harding

  30. High-Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals

    Article • The Journal of Physical Chemistry A, July 2012, American Chemical Society (ACS)

    Michael Harding

  31. Electron Affinities, Well Depths, and Vibrational Spectroscopy ofcis- andtrans-HOCO

    Article • Journal of the American Chemical Society, December 2011, American Chemical Society (ACS)

    Michael Harding

  32. High-resolution OPO spectroscopy of Si2C3 at 5μm: Observation of hot band transitions associated with ν3

    Article • Journal of Molecular Spectroscopy, November 2011, Elsevier

    Michael Harding

  33. Towards highly accurate ab initio thermochemistry of larger systems: Benzene

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Michael Harding

  34. Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy

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

    Michael Harding

  35. Why Benchmark-Quality Computations Are Needed To Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately

    Article • The Journal of Physical Chemistry A, March 2011, American Chemical Society (ACS)

    Michael Harding

  36. Tunneling in a Simple Bond Scission: The Surprising Barrier in the H Loss from HCOOH+

    Article • The Journal of Physical Chemistry A, September 2010, American Chemical Society (ACS)

    Michael Harding

  37. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

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

    Michael Harding

  38. A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Michael Harding

  39. High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2Carbenes†

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Michael Harding

  40. Dissociation Energy of the HOOO Radical

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    Michael Harding

  41. Hyperfine structure in theJ= 1–0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations

    Article • Astronomy and Astrophysics, September 2009, EDP Sciences

    Michael Harding

  42. Coupled-cluster calculations of C2H2Si and CNHSi structural isomers

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    Michael Harding

  43. The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations

    Article • Chemical Physics Letters, April 2009, Elsevier

    Michael Harding

  44. The empirical equilibrium structure of diacetylene

    Article • Journal of Molecular Spectroscopy, September 2008, Elsevier

    Michael Harding

  45. Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants

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

    Michael Harding

  46. High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Michael Harding

  47. On the geometry of the HO3 radical

    Article • Chemical Physics, May 2008, Elsevier

    Michael Harding

  48. Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N

    Article • Chemical Physics, May 2008, Elsevier

    Michael Harding

  49. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

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

    Dr Branko Ruscic, Michael Harding

  50. Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies

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

    Michael Harding

  51. High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

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

    Michael Harding

  52. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

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

    Michael Harding