Prof. Dr. Hans-Joachim Werner Publications 1. H.-J. Werner and W ...

260. S. Chabbal, H. Stoll, H.-J. Werner, and T. Leininger, Analytic gradients
for the combined sr-DFT/lr-MP2 method: Application to weakly bound
systems, Mol. Phys. 108, 3373 (2010).
261. H.-J. Werner, G. Knizia, and F. R. Manby, Explicitly correlated coupledcluster
methods with pair-specific geminals, Mol. Phys. 109, 407 (2011).
262. T. Shiozaki, G. Knizia, and H.-J. Werner, Explicitly correlated multireference
configuration interaction: MRCI-F12, J. Chem. Phys. 134, 034113 (2011).
263. T. Shiozaki and H.-J. Werner, Explicitly correlated multireference configuration
interaction with multiple reference functions: Avoided crossings and
conical intersections, J. Chem. Phys. 134, 184104 (2011).
264. F. Lique, G. Li, H.-J. Werner, and M. H. Alexander, Communication:
Non-adiabatic coupling and resonances in the F + H2 reaction at low
energies, J. Chem. Phys. 134, 231101 (2011).
265. K. R. Shamasundar, G. Knizia, and H.-J. Werner, A new internally
contracted multi-reference configuration interaction (MRCI) method, J.
Chem. Phys. 135, 054101 (2011).
266. G. Knizia, W. Li, S. Simon, and H.-J. Werner, Determining the numerical
stability of quantum chemistry algorithms, J. Chem. Theory Comput. 7,
2387 (2011).
267. A. Wassiliki, C. Köppl, H.-J. Werner, W. Frey, A. Baro, and S. Laschat,
A combined quantum mechanical and experimental approach towards chiral
diketopiperazine hydroperoxides, J. Phys. Org. Chem. 24, 682 (2011).
268. T. Korona, D. Kats, M. Schütz, T. B. Adler, Y. Liu, and H.-J. Werner,
Local approximations for an efficient and accurate treatment of electron
correlation and electron excitations in molecules, in ”Linear Scaling
Techniques in Computational Chemistry and Physics”, edited by R.
Zakle´sny, M. G. Papadopoulos, P. G. Mezey, and L. Leszcynski, Springer,
2011.
269. T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, Communication:
The extended multi-state CASPT2 method: Energy and nuclear gradients,
J. Chem. Phys. 135, 081106 (2011).
270. K. A. Peterson, C. Krause, H. Stoll, J. G. Hill, and H.-J. Werner,
Application of explicitly correlated coupled-cluster methods to molecules
containing post-3d main group elements, Mol. Phys. 109, 2607 (2011).
271. H.-J. Werner and M. Schütz, An efficient local coupled-cluster method for
accurate thermochemistry of large systems, J. Chem. Phys. 135, 144116
(2011).
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