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Publications 2013

"Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", Gerald Knizia, J. Chem. Theory Comput., 2013, 9 (11), pp 4834–4843.
Preprint (pdf file)

M. Neff, D. Oschetzki, Y. Yudin, Y. Dorozhko, N. Currle-Linde, M. Resch und G. Rauhut

Efficient calculation of multi-dimensional potential energy surfaces of molecules and molecular clusters
externer Link Springer, High Performance Comp. in Science and Engineering 219-230 (2013)

Ch. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll und K.A. Peterson
Accurate bond dissociation energies (D0) for FHF- isotopologues
externer Link Mol. Phys. 111, 2647 (2013)

H. Stoll, P. Fuentealba und L.v. Szentpaly
Comment on "Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na-2(+)" [J. Chem. Phys. 138, 054110 (2013)]
externer Link J. Chem. Phys. 139, 147101 (2013)

D.H. Bross, J.G. Hill, H.-J. Werner und K.A. Peterson
Explicitly correlated composite thermochemistry of transition metal species
externer Link J. Chem. Phys. 139, 094302 (2013)
Reprint (pdf file)

M. U. Bohner, J. Meisner und J. Kästner
A Quadratically-Converging Nudged Elastic Band Optimizer
externer Link J. Chem. Theory Comput. 9, 3498 (2013)

J. Kästner
Path Length Determines the Tunneling Decay of Substituted Carbenes
externer Link Chemistry 19, 8207 (2013)

P. Meier, G. Bellchambers, J. Klepp, F.R. Manby und G. Rauhut
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method
externer Link Phys. Chem. Chem. Phys. 15, 10233 (2013)

D. Oschetzki, X.Q. Zeng, H. Beckers, K. Banert und G. Rauhut
Azidoacetylene - interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations
externer Link Phys. Chem. Chem. Phys. 15, 6719 (2013)

T. Shiozaki und H.-J. Werner
Multireference explicitly correlated F12 theories
externer Link Mol. Phys. 111, 607 (2013)

L. Dienberg, J. Haug, G. Rauhut und E. Roduner
Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes
externer Link Phys. Chem. Chem. Phys. 15, 5836 (2013)

J. E. M. N. Klein, B. Miehlich, J. Kästner und B. Plietker
Carbonylation of alkyl halides with [Fe(CO)(3)(NO)](-): in silico identification of a common intermediate
externer Link Dalton Transactions 42, 7519 (2013)

W. Győrffy, T. Shiozaki, G. Knizia und H.-J. Werner
Analytical energy gradients for second-order multireference perturbation theory using density fitting
externer Link J. Chem. Phys. 138, 104104 (2013)

Ch. Grebner, J. Kästner, W. Thiel und B. Engels
A New Tabu-Search-Based Algorithm for Solvation of Proteins
externer Link J. Chem. Theory Comput. 9, 814 (2013)

N.M. Mascarenhas und J. Kästner
How maltose influences structural changes to bind to maltose-binding protein: Results from umbrella sampling simulation
externer Link Proteins 81, 185 (2013)

F. Pfeiffer, G. Rauhut, D. Feller und K. A. Peterson
Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
externer Link J. Chem. Phys. 138, 044311 (2013)

M. Schütz, J. Yang, G.K.L. Chan, F.R. Manby und H.-J. Werner
The orbital-specific virtual local triples correction: OSV-(LT)
externer Link J. Chem. Phys. in press (2013)

T. Shiozaki, C. Woywod und H.-J. Werner
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
externer Link Phys. Chem. Chem. Phys. 15, 262 (2013)