MH
Michael Harding
physics.chem-phastro-ph.GAastro-ph.IMcarbene complexescond-mat.mtrl-scicooperativityelectronic spectraisolated ionslanthanoidmany-body expansions
On Valency
published · living versionsW_4jeag6de·v1 · currentpublished
Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations
with Floris van der Tak, Holger Müller, Jürgen Gauss
1 version
Preprints & journals
47 papers in the corpus · 2007–2026Alloying Immiscible Magnesium and Molybdenum to MgMo Bimetal with Properties Different from the Monometals10.26434/chemrxiv.15007159/v1 · Christian Ritschel, Radian Popescu, Constantin Wansorra et al.2026 · 0 citationsChemRxiv
High-Accuracy Extrapolated Ab Initio Thermochemistry of C3O, HC3O+, C3S, and HC3S.42361344 · Kolter, Marvin, Vázquez Quesada, Juana, Thorwirth, Sven et al.2026 · 0 citationsThe journal of physical chemistry. A. 2026;130(27):5150-5161
On the Spectroscopy of Phosphaalkynes: Millimeter- and Submillimeter-Wave Study of C2H5CP.38857201 · Bonah, Luis, Schlemmer, Stephan, Guillemin, Jean-Claude et al.2024 · 3 citationsThe journal of physical chemistry. A. 2024;128(24):4859-4866
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods.36414465 · Humer, Moritz, Harding, Michael E, Schlipf, Martin et al.2022 · 8 citationsThe Journal of chemical physics. 2022;157(19):194113
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids.35920212 · Quesada, Juana Vázquez, Chmela, Jiří, Greisch, Jean-François et al.2022 · 3 citationsPhysical chemistry chemical physics : PCCP. 2022;24(41):25106-25117
The He-H3 + complex. II. Infrared predissociation spectrum and energy term diagram.35428379 · Salomon, Thomas, Brackertz, Stefan, Asvany, Oskar et al.2022 · 7 citationsThe Journal of chemical physics. 2022;156(14):144308
The He-H3 + complex. I. Vibration-rotation-tunneling states and transition probabilities.35428397 · Harding, Michael E, Lipparini, Filippo, Gauss, Jürgen et al.2022 · 3 citationsThe Journal of chemical physics. 2022;156(14):144307
Hyperfine-Resolved Near-Infrared Spectra of H217O.34472861 · Melosso, Mattia, Diouf, Meissa L, Bizzocchi, Luca et al.2021 · 18 citationsThe journal of physical chemistry. A. 2021;125(36):7884-7890
Coupled-cluster techniques for computational chemistry: The CFOUR program package.32505146 · Matthews, Devin A, Cheng, Lan, Harding, Michael E et al.2020 · 736 citationsThe Journal of chemical physics. 2020;152(21):214108
Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HCO and HCS2005.11515v1 · S. Thorwirth, M. E. Harding, O. Asvany et al.2020 · 31 citationsarXiv
Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HCN2005.09312v1 · Thomas F. Giesen, Michael E. Harding, Jurgen Gauss et al.2020 · 7 citationsJ. Mol. Spectrosc. 371 (2020) 111303
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.32414256 · Balasubramani, Sree Ganesh, Chen, Guo P, Coriani, Sonia et al.2024 · 1,182 citationsThe Journal of chemical physics. 2020;152(18):184107
The first microsolvation step for furans: New experiments and benchmarking strategies.32357787 · Gottschalk, Hannes C, Poblotzki, Anja, Fatima, Mariyam et al.2020 · 47 citationsThe Journal of chemical physics. 2020;152(16):164303
Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study.30869896 · Höfener, Sebastian, Günther, Benjamin A R, Harding, Michael E et al.2019 · 10 citationsThe journal of physical chemistry. A. 2019;123(14):3160-3169
Bethe-Salpeter correlation energies of atoms and molecules.30316286 · Holzer, Christof, Gui, Xin, Harding, Michael E et al.2018 · 35 citationsThe Journal of chemical physics. 2018;149(14):144106
A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS.30219004 · Sun, Wenhao, Davis, Rebecca L, Thorwirth, Sven et al.2018 · 13 citationsThe Journal of chemical physics. 2018;149(10):104304
Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes.29451792 · Chmela, Jiří, Greisch, Jean-François, Harding, Michael E et al.2018 · 5 citationsThe journal of physical chemistry. A. 2018;122(9):2461-2467
The furan microsolvation blind challenge for quantum chemical methods: First steps.29306273 · Gottschalk, Hannes C, Poblotzki, Anja, Suhm, Martin A et al.2018 · 55 citationsThe Journal of chemical physics. 2018;148(1):014301
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.28191564 · Greisch, Jean-François, Chmela, Jiří, Harding, Michael E et al.2018 · 8 citationsPhysical chemistry chemical physics : PCCP. 2017;19(8):6105-6112
Quasi-Particle Self-Consistent GW for Molecules.27168352 · Kaplan, F, Harding, M E, Seiler, C et al.2018 · 161 citationsJournal of chemical theory and computation. 2016;12(6):2528-41
Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium.26974169 · Greisch, Jean-François, Chmela, Jiří, Harding, Michael E et al.2016 · 12 citationsInorganic chemistry. 2016;55(7):3316-23
Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes.26443262 · Chmela, Jiří, Harding, Michael E, Matioszek, Dimitri et al.2016 · 20 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2016;17(1):37-45
The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen.25833580 · Puzzarini, Cristina, Cazzoli, Gabriele, Harding, Michael E et al.2016 · 21 citationsThe Journal of chemical physics. 2015;142(12):124308
Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase.24786781 · Greisch, Jean-François, Harding, Michael E, Klopper, Wim et al.2019 · 23 citationsThe journal of physical chemistry. A. 2014;118(21):3787-3794
Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy.26270374 · Greisch, Jean-François, Harding, Michael E, Schäfer, Bernhard et al.2015 · 16 citationsThe journal of physical chemistry letters. 2014;5(10):1727-31
Substitutional photoluminescence modulation in adducts of a europium chelate with a range of alkali metal cations: a gas-phase study.24341518 · Greisch, Jean-Francois, Harding, Michael E, Schäfer, Bernhard et al.2014 · 11 citationsThe journal of physical chemistry. A. 2014;118(1):94-102
Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra.23603945 · Greisch, Jean-François, Harding, Michael E, Kordel, Mattias et al.2013 · 48 citationsPhysical chemistry chemical physics : PCCP. 2013;15(21):8162-70
High-resolution spectroscopy of C3 around 3 μm.23477539 · Krieg, Jürgen, Lutter, Volker, Endres, Christian P et al.2013 · 25 citationsThe journal of physical chemistry. A. 2013;117(16):3332-9
Benchmarking the lithium-thiophene complex.23225233 · Harding, Michael E, Klopper, Wim2013 · 15 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2013;14(4):708-15
High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals.22784201 · Tabor, Daniel P, Harding, Michael E, Ichino, Takatoshi et al.2012 · 14 citationsThe journal of physical chemistry. A. 2012;116(29):7668-76
Electron affinities, well depths, and vibrational spectroscopy of cis- and trans-HOCO.22053945 · Johnson, Christopher J, Harding, Michael E, Poad, Berwyck L J et al.2012 · 47 citationsJournal of the American Chemical Society. 2011;133(49):19606-9
Towards highly accurate ab initio thermochemistry of larger systems: benzene.21806144 · Harding, Michael E, Vázquez, Juana, Gauss, Jürgen et al.2011 · 52 citationsThe Journal of chemical physics. 2011;135(4):044513
Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy.26610133 · Vázquez, Juana, Harding, Michael E, Stanton, John F et al.2015 · 26 citationsJournal of chemical theory and computation. 2011;7(5):1428-42
Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately.21361308 · Harding, Michael E, Gauss, Jürgen, Schleyer, Paul von Ragué2011 · 22 citationsThe journal of physical chemistry. A. 2011;115(11):2340-4
Tunneling in a simple bond scission: the surprising Barrier in the H loss from HCOOH(+).20738134 · Shuman, Nicholas S, Johnson, Melanie, Stevens, William R et al.2011 · 23 citationsThe journal of physical chemistry. A. 2010;114(37):10016-23
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies.26613490 · Prochnow, Eric, Harding, Michael E, Gauss, Jürgen2015 · 45 citationsJournal of chemical theory and computation. 2010;6(8):2339-47
A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O.20025326 · Puzzarini, Cristina, Cazzoli, Gabriele, Harding, Michael E et al.2010 · 78 citationsThe Journal of chemical physics. 2009;131(23):234304
High-accuracy extrapolated ab initio thermochemistry of the propargyl radical and the singlet C(3)H(2) carbenes.19583197 · Vázquez, Juana, Harding, Michael E, Gauss, Jürgen et al.2010 · 43 citationsThe journal of physical chemistry. A. 2009;113(45):12447-53
Dissociation energy of the HOOO radical.19785472 · Varner, Mychel E, Harding, Michael E, Vázquez, Juana et al.2010 · 49 citationsThe journal of physical chemistry. A. 2009;113(42):11238-41
Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations0909.0390v1 · Floris van der Tak (SRON), Holger Muller (U. Cologne), Michael Harding (UT Austin) et al.2009 · 57 citationsarXivon Valency
Coupled-cluster calculations of C(2)H(2)Si and CNHSi structural isomers.19508065 · Thorwirth, Sven, Harding, Michael E2009 · 32 citationsThe Journal of chemical physics. 2009;130(21):214303
Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants.18601321 · Harding, Michael E, Lenhart, Michael, Auer, Alexander A et al.2008 · 116 citationsThe Journal of chemical physics. 2008;128(24):244111
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview.18361558 · Harding, Michael E, Vázquez, Juana, Ruscic, Branko et al.2008 · 440 citationsThe Journal of chemical physics. 2008;128(11):114111
The empirical equilibrium structure of diacetylene0802.4200v1 · S. Thorwirth, M. E. Harding, D. Muders et al.2008 · 38 citationsarXiv
Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies.18298155 · Fückel, Burkhard, Köhn, Andreas, Harding, Michael E et al.2008 · 90 citationsThe Journal of chemical physics. 2008;128(7):074505
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.26619980 · Harding, Michael E, Metzroth, Thorsten, Gauss, Jürgen et al.2015 · 293 citationsJournal of chemical theory and computation. 2008;4(1):64-74
High-accuracy extrapolated ab initio thermochemistry of vinyl chloride.18047302 · Harding, Michael E, Gauss, Jürgen, Pflüger, Klaus et al.2008 · 15 citationsThe journal of physical chemistry. A. 2007;111(51):13623-8
Career total: 88 works. 47 are in this corpus.
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