Prof. Dr. Hans-Joachim Werner Publications 1. H.-J. Werner and W ...
Prof. Dr. Hans-Joachim Werner Publications 1. H.-J. Werner and W ...
Prof. Dr. Hans-Joachim Werner Publications 1. H.-J. Werner and W ...
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248. G. Knizia, T. B. Adler, <strong>and</strong> H.-J. <strong>Werner</strong>, Simplified CCSD(T)-F12<br />
methods: Theory <strong>and</strong> benchmarks, J. Chem. Phys. 130, 054104 (2009).<br />
249. G. Rauhut, G. Knizia, <strong>and</strong> H.-J. <strong>Werner</strong>, Accurate calculation of anharmonic<br />
vibrational frequencies using explicitly correlated coupled-cluster theory, J.<br />
Chem. Phys. 130, 054105 (2009).<br />
250. T. B. Adler, F. R. Manby, <strong>and</strong> H.-J. <strong>Werner</strong>, Local explicitly correlated<br />
second-order perturbation theory for the accurate treatment of large<br />
molecules, J. Chem. Phys. 130, 054106 (2009).<br />
25<strong>1.</strong> P. Botschwina, R. Oswald, G. Knizia, <strong>and</strong> H.-J. <strong>Werner</strong>, High-level ab<br />
initio calculations for astrochemically relevant polyynes (HC2nH), their<br />
isomers (C2nH2) <strong>and</strong> their anions (C2nH − ), Z. Phys. Chem. 223, 447<br />
(2009).<br />
252. T. B. Adler <strong>and</strong> H.-J. <strong>Werner</strong>, Local explicitly correlated coupled-cluster<br />
methods: Efficient removal of the basis set incompleteness <strong>and</strong> domain<br />
errors, J. Chem. Phys. 130, 241101 (2009).<br />
253. O. Marchetti <strong>and</strong> H.-J. <strong>Werner</strong>, Accurate Calculations of intermolecular<br />
interaction energies using explicitly correlated coupled-cluster wave functions<br />
<strong>and</strong> a dispersion-weighted MP2 method, J. Phys. Chem. A, 113, 11580<br />
(2009).<br />
254. J. G. Hill, K. A. Peterson, G. Knizia, <strong>and</strong> H.-J. <strong>Werner</strong>, Extrapolating<br />
MP2 <strong>and</strong> CCSD explicitly correlated correlation energies to the complete<br />
basis set limit with first <strong>and</strong> second row correlation consistent basis sets,<br />
J. Chem. Phys. 131, 194105 (2009).<br />
255. J. M. Dieterich, H.-J. <strong>Werner</strong>, R. A. Mata, S. Metz, <strong>and</strong> W. Thiel,<br />
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab<br />
initio <strong>and</strong> free energy QM/MM calculations, J. Chem. Phys. 132, 035101<br />
(2010).<br />
256. E. Goll, H.-J. <strong>Werner</strong>, <strong>and</strong> H. Stoll, Coupling of short-range densityfunctional<br />
with long-range post-Hartree-Fock methods, Z. Phys. Chem. 224,<br />
481 (2010).<br />
257. H.-J. <strong>Werner</strong>, G. Knizia, T. B. Adler, <strong>and</strong> O. Marchetti, Benchmark<br />
studies for explicitly correlated perturbation <strong>and</strong> coupled-cluster theories,<br />
Z. Phys. Chem. 224, 493 (2010).<br />
258. H.-J. <strong>Werner</strong>, T. B. Adler, G. Knizia, <strong>and</strong> F. R. Manby, Efficient explicitly<br />
correlated coupled-cluster approximations, (Review) in Recent Progress in<br />
Coupled-Cluster Methods, Eds.: P. Cársky, J. Paldus, <strong>and</strong> J. Pittner,<br />
Springer (2010).<br />
259. T. Shiozaki <strong>and</strong> H.-J. <strong>Werner</strong>, Communication: Second-order multireference<br />
perturbation theory with explicit correlation: CASPT2-F12, J. Chem. Phys.<br />
133, 141103 (2010).<br />
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