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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. (zur Veröffentlichung eingereicht)
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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. (zur Veröffentlichung eingereicht)
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S.G. Balasubramani, G.P. Chen, S. Coriani, M. Diedenhofen, et al.
TURBOMOLE
J. Chem. Phys. (zur Veröffentlichung eingereicht)
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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. (zur Veröffentlichung eingereicht)
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H.C. Gottschalk, A. Poblotzki, M. Fatima, D.A. Obenchain, et al.
Microsolvation of furans: Bringing theory and experiment together
J. Chem. Phys. (zur Veröffentlichung eingereicht)
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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)
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S. Höfener, B.A.R. Günther, M.E. Harding, L.H. Gade
Understanding UV–Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study
J. Phys. Chem. A 123, 3160 (2019).
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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)
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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)
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M.E. Harding and M. Olzmann
High-accuracy extrapolated ab initio thermochemistry of the NCN radical
Chem. Phys. Lett. 706, 613-616 (2018)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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S. Stopkowicz, L. Cheng, M.E. Harding, C. Puzzarini, and J. Gauss
The bromine nuclear quadrupole moment revisited
Mol. Phys. 111, 1382-1389 (2013)
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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)
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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)
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M.E. Harding and W. Klopper
Benchmarking the Lithium-Thiophene Complex
ChemPhysChem. 14, 708-715 (2013)
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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)
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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)
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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)
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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)
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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)
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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. Comp. Theor. Chem. 7, 1428-1442 (2011)
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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)
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E. Prochnow, M.E. Harding, and J. Gauss
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
J. Chem. Theor. Comp. 6, 2339-2347 (2010)
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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)
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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)
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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)
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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)
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S. Thorwirth and M.E. Harding
Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
J. Chem. Phys. 130, 214303/1-10 (2009)
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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)
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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)
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S. Thorwirth, M.E. Harding, D. Muders, and J. Gauss
The Empirical Equilibrium Structure of Diacetylene
J. Mol. Spectrosc. 251, 220-223 (2008)
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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)
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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)
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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)
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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)
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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. Theor. Comp. 4, 64-74 (2008)
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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)