PD Dr. Michael Harding
- Tel.: +49 721 608-26974
- michael harding ∂ kit edu
Karlsruher Institut für Technologie
Institut für Nanotechnologie
Postfach 3640
D-76021 Karlsruhe
ReseacherID, ORCID, GoogleScholar
ResearcherID | https://publons.com/researcher/B-3366-2009/ |
ORCID | https://www.orcid.org/0000-0002-3633-493X |
GoogleScholar | https://scholar.google.com/citations?user=Pm1P2rcAAAAJ |
Publikationen in Zeitschriften mit Reviewing-System
Zur Veröffentlichung eingereicht
- 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 akzeptiert); Preprint https://arxiv.org/abs/2005.11515v1
- 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 akzeptiert); Preprint https://arxiv.org/abs/2005.09312v1
Veröffentlichte Arbeiten
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- M.E. Harding and M. Olzmann
High-accuracy extrapolated ab initio thermochemistry of the NCN radical
Chem. Phys. Lett. 706, 613 (2018)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- S. Stopkowicz, L. Cheng, M.E. Harding, C. Puzzarini, and J. Gauss
The bromine nuclear quadrupole moment revisited
Mol. Phys. 111, 1382-1389 (2013)
- 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)
- 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)
- M.E. Harding and W. Klopper
Benchmarking the Lithium-Thiophene Complex
ChemPhysChem. 14, 708-715 (2013)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- E. Prochnow, M.E. Harding, and J. Gauss
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
J. Chem. Theory Comput. 6, 2339-2347 (2010)
- 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)
- 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)
- 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)
- 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)
- S. Thorwirth and M.E. Harding
Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
J. Chem. Phys. 130, 214303/1-10 (2009)
- 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)
- 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)
- S. Thorwirth, M.E. Harding, D. Muders, and J. Gauss
The Empirical Equilibrium Structure of Diacetylene
J. Mol. Spectrosc. 251, 220-223 (2008)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
ReseacherID, ORCID, GoogleScholar
ResearcherID | https://publons.com/researcher/B-3366-2009/ |
ORCID | https://www.orcid.org/0000-0002-3633-493X |
GoogleScholar | https://scholar.google.com/citations?user=Pm1P2rcAAAAJ |
Publikationen in Zeitschriften mit Reviewing-System
Zur Veröffentlichung eingereicht
- 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 akzeptiert); Preprint https://arxiv.org/abs/2005.11515v1
- 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 akzeptiert); Preprint https://arxiv.org/abs/2005.09312v1
Veröffentlichte Arbeiten
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- M.E. Harding and M. Olzmann
High-accuracy extrapolated ab initio thermochemistry of the NCN radical
Chem. Phys. Lett. 706, 613 (2018)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- S. Stopkowicz, L. Cheng, M.E. Harding, C. Puzzarini, and J. Gauss
The bromine nuclear quadrupole moment revisited
Mol. Phys. 111, 1382-1389 (2013)
- 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)
- 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)
- M.E. Harding and W. Klopper
Benchmarking the Lithium-Thiophene Complex
ChemPhysChem. 14, 708-715 (2013)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- E. Prochnow, M.E. Harding, and J. Gauss
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
J. Chem. Theory Comput. 6, 2339-2347 (2010)
- 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)
- 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)
- 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)
- 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)
- S. Thorwirth and M.E. Harding
Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
J. Chem. Phys. 130, 214303/1-10 (2009)
- 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)
- 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)
- S. Thorwirth, M.E. Harding, D. Muders, and J. Gauss
The Empirical Equilibrium Structure of Diacetylene
J. Mol. Spectrosc. 251, 220-223 (2008)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)