Institute of Physical Chemistry - Theoretical Chemistry Group

PD Dr. Michael Harding

  • Karlsruher Institut für Technologie
    Fakultät für Chemie und Biowissenschaften

    Kaiserstraße 12
    D-76131 Karlsruhe

Research Papers

Submitted

  1. S. Thorwirth, M.E. Harding, O. Asvany, S. Brünken, P. Jusko, K.L.K. Lee, T. Salomon, M.C. McCarthy, and S. Schlemmer
    Descendant of the X-ogen carrier and a mass of 69: Infrared action spectroscopic detection of HC3O+ and HC3S+
    Mol. Phys. (accepted); Preprint https://arxiv.org/abs/2005.11515v1
     
  2. T.F. Giesen, M.E. Harding, J. Gauss, J.-U. Grabow, and H.S.P. Müller
    Determination of Accurate Rest Frequencies and Hyperfine Structure Parameters of Cyanobutadiyne, HC5N
    J. Mol. Spectrosc. (accepted); Preprint https://arxiv.org/abs/2005.09312v1

Published

  1. D. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P.G. Szalay, J. Gauss, and J.F. Stanton
    Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package
    J. Chem. Phys. 152, 214108 (2020)
     
  2. S.G. Balasubramani, G.P. Chen, S. Coriani, M. Diedenhofen, M.S. Frank, Y.J. Franzke, F. Furche, R. Grotjahn, M.E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A Marefat Khah, S. Karbalaei Khani, T. Müller, F. Mack, B.D. Nguyen, S.M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rücker, G. Schmitz, M. Sierka, E. Tapavicza, D.P. Tew, C. van Wüllen, V.K. Voora, F. Weigend, A. Wodyński, and J.M. Yu
    TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
    J. Chem. Phys. 152, 184107 (2020)
     
  3. H.C. Gottschalk, A. Poblotzki, M. Fatima, D.A. Obenchain, C. Pérez, J. Antony, A.A. Auer, L. Baptista, D.M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M.E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W.A. Kopp, M. Krasowska, L.C. Kröger, K. Leonhard, M.M. Al-Mogren, H. Mouhib, F. Neese, M.N. Pereira, M. Prakash, I.S. Ulusoy, R.A. Mata, M.A. Suhm, and M. Schnell
    The first microsolvation step for furans: New experiments and benchmarking strategies
    J. Chem. Phys. 152, 164303 (2020)
     
  4. C.W. Chou, A.L. Collopy, C. Kurz, Y. Lin, M.E. Harding, P.N. Plessow, T. Fortier, S. Diddams, D. Leibfried, and D.R. Leibrandt
    Frequency-comb spectroscopy on pure quantum states of a single molecular ion
    Science 367, 1458 (2020)
     
  5. S. Höfener, B.A.R. Günther, M.E. Harding, and L.H. Gade
    Understanding UV/Vis spectra of halogenated tetraazaperopyrenes (TAPPs): a computational study
    J. Phys. Chem. A 123, 3160 (2019)
     
  6. C. Holzer, X. Gui, M.E. Harding, G. Kresse, T. Helgaker, and W. Klopper
    Bethe-Salpeter correlation energies of atoms and molecules
    J. Chem. Phys. 149, 144106 (2018)
     
  7. W. Sun, R. L. Davis, S. Thorwirth, M.E. Harding, and J. van Wijngaarden
    A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS
    J. Chem. Phys. 149, 104304 (2018)
     
  8. M.E. Harding and M. Olzmann
    High-accuracy extrapolated ab initio thermochemistry of the NCN radical
    Chem. Phys. Lett. 706, 613 (2018)
     
  9. S. Thorwirth, M.E. Harding, J.B. Dudek, M.C. McCarthy
    Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide
    J. Mol. Spectrosc. 350, 10 (2018)
     
  10. J. Chmela and M.E. Harding
    Optimized auxiliary basis sets for density-fitted post-Hartree-Fock calculations of lanthanide containing molecules
    Mol. Phys., 116, 1523 (2018)
     
  11. J. Chmela, J.-F. Greisch, M.E. Harding, W. Klopper, M. M. Kappes, and D. Schooss
    Vibronic coupling analysis of the ligand-centered phosphorescence of gas-phase Gd(III) and Lu(III) 9-oxo-phenalen-1-one complexes
    J. Phys. Chem. A 122, 2461 (2018)
     
  12. H.C. Gottschalk, A. Poblotzki, M.A. Suhm, M.M. Al-Mogren, J. Antony, A.A. Auer, L. Baptista, D.M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M.E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W.A. Kopp, L.C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M.N. Pereira, I.S. Ulusoy, A. Wuttke, and R.A. Mata
    The furan microsolvation blind challenge for quantum chemical methods: First steps
    J. Chem. Phys. 148, 014301 (2018)
     
  13. J.-F. Greisch, J. Chmela, M.E. Harding, D. Wunderlich, B. Schäfer, M. Ruben, W. Klopper, D. Schooss, and M.M. Kappes
    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
    Phys. Chem. Chem. Phys. 19, 6105-6112 (2017)
     
  14. F. Kaplan, M.E. Harding, C. Seiler, F. Weigend, F. Evers, and M.J. van Setten
    Quasi-Particle Self-Consistent GW for Molecules
    J. Chem. Theory Comput. 12, 2528-2541 (2016)
     
  15. J.-F. Greisch, J. Chmela, M.E. Harding, W. Klopper, M.M. Kappes, and D. Schooss
    Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium
    Inorg. Chem. 55, 3316-3323 (2016)
     
  16. J. Chmela, M.E. Harding, D. Matioszek, C.E. Anson, F. Breher, and W. Klopper
    Many-body cooperativity in electronic spectra of oligonuclear transition-metal complexes
    ChemPhysChem 17, 37-45 (2016)
     
  17. K. Krause, M.E. Harding, and W. Klopper
    Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods
    Mol. Phys. 113, 1952-1960 (2015)
     
  18. M.A. Martin-Drumel, J. van Wijngaarden, O. Zingsheim, F. Lewen, M.E. Harding, S. Schlemmer, and S. Thorwirth
    Millimeter- and submillimeter-wave spectroscopy of disulfur dioxide, OSSO
    J. Mol. Spectrosc. 307, 33-39 (2015)
     
  19. C. Puzzarini, G. Cazzoli, M.E. Harding, J. Vázquez, and J. Gauss
    The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen
    J. Chem. Phys. 142, 124308/1-9 (2015)
     
  20. J.-F. Greisch, M.E. Harding, B. Schäfer, M. Ruben, W. Klopper, M.M. Kappes, and D. Schooss
    Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy
    J. Phys. Chem. Lett. 5, 1727-1731 (2014)
     
  21. J.-F. Greisch, M.E. Harding, B. Schäfer, M. Ruben, W. Klopper, M.M. Kappes, and D. Schooss
    Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase
    J. Phys. Chem. A 118, 3787-3794 (2014)
     
  22. J.-F. Greisch, M.E. Harding, B. Schäfer, M. Rotter, M. Ruben, W. Klopper, M.M. Kappes, and D. Schooss
    Substitutional Photoluminescence Modulation in Adducts of a Europium Chelate with a Range of Alkali Metal Cations: A Gas-Phase Study
    J. Phys. Chem. A 118, 94-102 (2014)
     
  23. M.E. Harding and W. Klopper
    Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals
    Mol. Phys. 111, 2585-2593 (2013)
     
  24. S. Stopkowicz, L. Cheng, M.E. Harding, C. Puzzarini, and J. Gauss
    The bromine nuclear quadrupole moment revisited
    Mol. Phys. 111, 1382-1389 (2013)
     
  25. J.-F. Greisch, M.E. Harding, M. Kordel, W. Klopper, M.M. Kappes, and D. Schooss
    Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra
    Phys. Chem. Chem. Phys. 15, 8162-8170 (2013)
     
  26. J. Krieg, V. Lutter, C.P. Endres, I.H. Keppeler, P. Jensen, M.E. Harding, J. Vázquez, S. Schlemmer, T.F. Giesen, and S. Thorwirth
    High-Resolution Spectroscopy of C3 around 3 μm
    J. Phys. Chem. A 117, 3332-3339 (2013)
     
  27. M.E. Harding and W. Klopper
    Benchmarking the Lithium-Thiophene Complex
    ChemPhysChem. 14, 708-715 (2013)
     
  28. D.P. Tabor, M.E. Harding, T. Ichino, and J.F. Stanton
    High-Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals
    J. Phys. Chem. A 116, 7668-7676 (2012)
     
  29. C.J. Johnson, M.E. Harding, B.L.J. Poad, J.F. Stanton, and R.E. Continetti
    Electron Affinities, Well Depths, and Vibrational Spectroscopy of cis- and trans-HOCO
    J. Am. Chem. Soc. 133, 19606-19609 (2011)
     
  30. S. Thorwirth, J. Krieg, V. Lutter, I. Keppeler, S. Schlemmer, M.E. Harding, J. Vázquez, and T.F. Giesen
    High-resolution OPO spectroscopy of Si2C3 at 5 μm: Observation of hot band transitions associated with ν3
    J. Mol. Spectrosc. 270, 75 (2011)
     
  31. M.E. Harding, J. Vázquez, J. Gauss, J.F. Stanton, and M. Kállay
    Towards Highly Accurate ab initio Thermochemistry of Larger Systems: Benzene
    J. Chem. Phys. 135, 044513 (2011)
     
  32. M.E. Harding, J. Gauss, and P.v.R. Schleyer
    Why Benchmark-Quality Computations are Needed to Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately
    J. Phys. Chem. A 115, 2340-2344 (2011)
     
  33. J. Vázquez, M.E. Harding, J.F. Stanton, and J. Gauss
    Vibrational Energy Levels via Finite-Basis Calculations using a Quasi-Analytic Form of the Kinetic Energy
    J. Chem. Theory Comput. 7, 1428-1442 (2011)
     
  34. N.S. Shuman, M. Johnson, W.R. Stevens, M.E. Harding, J.F. Stanton, and T. Baer
    Tunneling in a Simple Bond Scission: The Surprising Barrier in the H Loss from HCOOH+
    J. Phys. Chem. A. 114, 10016-10023 (2010)
     
  35. E. Prochnow, M.E. Harding, and J. Gauss
    Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
    J. Chem. Theory Comput. 6, 2339-2347 (2010)
     
  36. C. Puzzarini, G. Cazzoli, M.E. Harding, J. Vázquez, and J. Gauss
    A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H217O
    J. Chem. Phys. 131, 234304/1-11 (2009)
     
  37. M.E. Varner, M.E. Harding, J. Vázquez, J. Gauss, and J.F. Stanton
    The Dissociation Energy of the HOOO Radical
    J. Phys. Chem. A 113, 11238-11241 (2009)
     
  38. F.F.S. van der Tak, H.S.P. Müller, M.E. Harding, and J. Gauss
    Hyperfine Structure in the J=1-0 Transitions of DCO+, DNC, and HN13C: Astronomical Observations and Quantum-Chemical Calculations
    Astron. & Astrophys., 507, 347-354 (2009)
     
  39. J. Vázquez, M.E. Harding, J. Gauss, and J.F. Stanton
    High-Accuracy Extrapolated Ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2 Carbenes
    J. Phys. Chem. A 113, 12447-12453 (2009)
     
  40. S. Thorwirth and M.E. Harding
    Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
    J. Chem. Phys. 130, 214303/1-10 (2009)
     
  41. G. Cazzoli, C. Puzzarini, M.E. Harding, and J. Gauss
    The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations
    Chem. Phys. Lett. 473, 21-25 (2009)
     
  42. M.E. Harding, M. Lenhart, A.A. Auer, and J. Gauss
    Quantitative Prediction of Gas-Phase 19F Nuclear Magnetic Shielding Constants
    J. Chem. Phys. 128, 244111/1-10 (2008)
     
  43. S. Thorwirth, M.E. Harding, D. Muders, and J. Gauss
    The Empirical Equilibrium Structure of Diacetylene
    J. Mol. Spectrosc. 251, 220-223 (2008)
     
  44. M.E. Varner, M.E. Harding, J. Gauss, and J.F. Stanton
    On the Geometry of the HO3 Radical
    Chem. Phys. 346, 53-55 (2008)
     
  45. H. Spahn, H.S.P. Müller, T.F. Giesen, J.-U. Grabow, M.E. Harding, J. Gauss, and S. Schlemmer
    Rotational Spectroscopy and Hyperfine Structure of Isotopic Species of Deuterated Cyanoacetylene
    Chem. Phys. 346, 132-138 (2008)
     
  46. B. Fückel, A. Köhn, M.E. Harding, G. Diezemann, G. Hinze, T. Basché, and J. Gauss
    Electronic Excitation Energy Transfer in Bichromophoric Assemblies
    J. Chem. Phys. 128, 074505/1-13 (2008)
     
  47. M.E. Harding, J. Vázquez, B. Ruscic, A.K. Wilson, J. Gauss, and J.F. Stanton
    HEAT: High-Accuracy Extrapolated Ab initio Thermochemistry. III. Additional Improvements and Overview
    J. Chem. Phys. 128, 114111/1-15 (2008)
     
  48. M.E. Harding, T. Metzroth, J. Gauss, and A.A. Auer
    Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
    J. Chem. Theory Comput. 4, 64-74 (2008)
     
  49. M.E. Harding, J. Gauss, K. Pflüger, and H.-J. Werner
    High-Accuracy Extrapolated Ab initio Thermochemistry of Vinylchloride
    J. Phys. Chem. A 111, 13623-13628 (2007)