دنبال کردن
Michael E. Harding
Michael E. Harding
Karlsruhe Institute of Technology (KIT)
ایمیل تأیید شده در kit.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
952*2009
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
9202020
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
5412020
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
4802008
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
3042008
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
1502016
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
1112008
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
962015
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
922008
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
812009
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
782020
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
632009
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
612011
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
602009
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
542018
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
532009
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
522018
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
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*
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
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20