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Michael E. Harding
Michael E. Harding
Karlsruhe Institute of Technology (KIT)
Bestätigte E-Mail-Adresse bei kit.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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 …, 2019
950*2019
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
7512020
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
4582008
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
4362020
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
2902008
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
1362016
Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies
B Fückel, A Köhn, ME Harding, G Diezemann, G Hinze, T Basché, ...
The Journal of chemical physics 128 (7), 2008
1092008
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
912015
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
912008
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 Vázquez, J Gauss
The Journal of chemical physics 131 (23), 2009
792009
Frequency-comb spectroscopy on pure quantum states of a single molecular ion
C Chou, AL Collopy, C Kurz, Y Lin, ME Harding, PN Plessow, T Fortier, ...
Science 367 (6485), 1458-1461, 2020
682020
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
622009
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
582011
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
572009
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
522009
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
522009
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
502018
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
492011
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
452018
Parallel calculation of CCSDT and Mk-MRCCSDT energies
E Prochnow, ME Harding, J Gauss
Journal of Chemical Theory and Computation 6 (8), 2339-2347, 2010
452010
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