Michael E. Harding

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Jürgen GaussProfessor of theoretical chemistry, Johannes Gutenberg-Universität MainzVerifisert e-postadresse på uni-mainz.de
Juana Vázquez QuesadaKarlsruher Institut für TechnologieVerifisert e-postadresse på kit.edu
Péter G. SzalayProfessor of Chemistry, ELTE Eötvös Loránd UniversityVerifisert e-postadresse på chem.elte.hu
Wim KlopperProfessor für Theoretische Chemie, Karlsruher Institut für TechnologieVerifisert e-postadresse på kit.edu
Sven ThorwirthI. Physikalisches Institut, Universität zu KölnVerifisert e-postadresse på ph1.uni-koeln.de
Stephan SchlemmerI.Physikalisches Institut, Universität zu KölnVerifisert e-postadresse på ph1.uni-koeln.de
Cristina PuzzariniUniversity of BolognaVerifisert e-postadresse på unibo.it
Filippo LippariniDipartimento di Chimica e Chimica Industriale, Università di PisaVerifisert e-postadresse på unipi.it
Manfred M. KappesKarlsruhe Institute of TechnologyVerifisert e-postadresse på kit.edu
Detlef SchoossInstitute of Nanotechnology, Karlsruhe Institute of TechnologyVerifisert e-postadresse på kit.edu
Cheng LanJohns Hopkins UniversityVerifisert e-postadresse på jhu.edu
Thomas JagauDepartement Chemie, KU LeuvenVerifisert e-postadresse på kuleuven.be
Stella StopkowiczFachrichtung Chemie, Universität des SaarlandesVerifisert e-postadresse på uni-saarland.de
Devin MatthewsSouthern Methodist UniversityVerifisert e-postadresse på smu.edu
Branko RuscicDistinguished Fellow, Argonne National Laboratory and Senior Fellow, The University of ChicagoVerifisert e-postadresse på anl.gov
Angela K. WilsonJohn A. Hannah Distinguished Professor of Chemistry, Michigan State UniversityVerifisert e-postadresse på msu.edu
Robert ContinettiDistinguished Professor of Chemistry, University of California San DiegoVerifisert e-postadresse på ucsd.edu
Mario RUBENProfessor, KIT Karlsruhe and Université de StrasbourgVerifisert e-postadresse på kit.edu
Ferdinand EversInstitute of Theoretical Physics, University of RegensburgVerifisert e-postadresse på ur.de
Michiel J. van Settenprincipal member of technical staf at IMECVerifisert e-postadresse på imec.be

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Michael E. Harding

Karlsruhe Institute of Technology (KIT)

Verifisert e-postadresse på kit.edu - Startside

Quantum chemistry


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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020	976	2020
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2009	967*	2009
Coupled-cluster techniques for computational chemistry: The CFOUR program package DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ... The Journal of Chemical Physics 152 (21), 2020	561	2020
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview ME Harding, J Vázquez, B Ruscic, AK Wilson, J Gauss, JF Stanton The Journal of chemical physics 128 (11), 2008	481	2008
Parallel calculation of CCSD and CCSD (T) analytic first and second derivatives ME Harding, T Metzroth, J Gauss, AA Auer Journal of Chemical Theory and Computation 4 (1), 64-74, 2008	308	2008
Quasi-Particle Self-Consistent GW for Molecules F Kaplan, ME Harding, C Seiler, F Weigend, F Evers, MJ van Setten Journal of chemical theory and computation 12 (6), 2528-2541, 2016	157	2016
Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies B Fückel, A Köhn, ME Harding, G Diezemann, G Hinze, T Basche, ... The Journal of chemical physics 128 (7), 2008	113	2008
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods K Krause, ME Harding, W Klopper Molecular Physics 113 (13-14), 1952-1960, 2015	97	2015
Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants ME Harding, M Lenhart, AA Auer, J Gauss The Journal of chemical physics 128 (24), 2008	93	2008
A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17 C Puzzarini, G Cazzoli, ME Harding, J Vazquez, J Gauss The Journal of chemical physics 131 (23), 2009	81	2009
Frequency-comb spectroscopy on pure quantum states of a single molecular ion CW Chou, AL Collopy, C Kurz, Y Lin, ME Harding, PN Plessow, T Fortier, ... Science 367 (6485), 1458-1461, 2020	80	2020
Hyperfine structure in the J= 1–0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations FFS van der Tak, HSP Müller, ME Harding, J Gauss Astronomy & Astrophysics 507 (1), 347-354, 2009	63	2009
Towards highly accurate ab initio thermochemistry of larger systems: Benzene ME Harding, J Vázquez, J Gauss, JF Stanton, M Kállay The Journal of chemical physics 135 (4), 2011	62	2011
The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations G Cazzoli, C Puzzarini, ME Harding, J Gauss Chemical Physics Letters 473 (1-3), 21-25, 2009	61	2009
Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules J Chmela, ME Harding Molecular Physics 116 (12), 1523-1538, 2018	55	2018
High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C₃H₂ Carbenes J Vázquez, ME Harding, J Gauss, JF Stanton The Journal of Physical Chemistry A 113 (45), 12447-12453, 2009	54	2009
The furan microsolvation blind challenge for quantum chemical methods: First steps HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ... The Journal of Chemical Physics 148 (1), 2018	53	2018
ACES2, a quantum-chemical program package for high-level calculations of energies and properties, Mainz-Austin-Budapest version JF Stanton, J Gauss, JD Watts, PG Szalay, RJ Bartlett, AA Auer, ... For the current version, see: http://www. aces2. de, 0	52*
Dissociation energy of the HOOO radical ME Varner, ME Harding, J Vázquez, J Gauss, JF Stanton The Journal of Physical Chemistry A 113 (42), 11238-11241, 2009	51	2009
Electron Affinities, Well Depths, and Vibrational Spectroscopy of cis- and trans-HOCO CJ Johnson, ME Harding, BLJ Poad, JF Stanton, RE Continetti Journal of the American Chemical Society 133 (49), 19606-19609, 2011	49	2011

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