L. Von Szentpaly
Reply to Comment on "Ruling Out Any Electrophilicity Equalization Principle": Absence of Hardness Equalization
J. Phys. Chem. A (2011)

K.A. Peterson, C. Krause, H. Stoll, J.G. Hill und H.-J. Werner
Application of explicitly correlated local coupled cluster method to molecules containing post-3d main group elements
Mol. Phys. 109, 2607 (2011)

T.B. Adler und H.-J. Werner
An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
J. Chem. Phys. 135, 144117 (2011)

H.-J. Werner und M. Schütz
An efficient local coupled cluster method for accurate thermochemistry of large systems
J. Chem. Phys. 135, 144116 (2011)

T. Shiozaki, W. Győrffy, P. Celani und H.-J. Werner
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
J. Chem. Phys. 135, 081106 (2011)

K.R. Shamasundar, G. Knizia und H.-J. Werner
A new internally contracted multi-reference configuration interaction method
J. Chem. Phys. 135, 054101 (2011)

W. Argyrakis, Ch. Köppl, H.-J. Werner, W. Frey, A. Baro und S. Laschat
A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides
J. Phys. Org. Chem. 24, 682 (2011)

H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby und M. Schütz
Molpro - a general purpose quantum chemistry program package
WIRE 00, 1 (2011)

T. Korona, D. Kats, M. Schütz, T. B. Adler, Y. Liu und H.-J. Werner
Local approximations for an efficient and accurate treatment of electron correlation and electron excitations in molecules
Series: Challenges and Advances in Computational Chemistry and Physics 13, 345 (2011)

G. Knizia, W. Li, S. Simon und H.-J. Werner
Determining the Numerical Stability of Quantum Chemistry Algorithms
J. Chem. Theory Comput. 7, 2387 (2011)

F. Lique, G. Li, H.-J. Werner und M.H. Alexander
Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies
J. Chem. Phys. 134, 231101 (2011)

H.-J. Werner, G. Knizia und F.R. Manby
Explicitly correlated coupled cluster methods with pair-specific geminals
Mol. Phys. 109, 407 (2011)

T. Shiozaki, G. Knizia und H.-J. Werner
Explicitly correlated multireference configuration interaction: MRCI-F12
J. Chem. Phys. 134, 034113 (2011)

T. Shiozaki und H.-J. Werner
Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
J. Chem. Phys. 134, 184104 (2011)

F. Pfeiffer und G. Rauhut
Anharmonic Frequencies of CX₂Y₂ (X,Y=O,N,F,H,D) Isomers and Related Systems obtained from Vibrational Multiconfiguration Self-Consistent Field Theory
J. Phys. Chem. A 115, 11050 (2011)

V.-M. Rodriguez-Betancourtt, V.-M. Quezada-Navarro, M. Neff und G. Rauhut
Anharmonic frequencies of [F,C,N,X] isomers (X = O,S) obtained from explicitly correlated coupled-cluster calculations
Chem. Phys. 387, 1 (2011)

M. Theurer, Y.El Baz, K. Koschorreck, V.B. Urlacher, G. Rauhut, A. Baro und S. Laschat
Chemoenzymatic Synthesis of the C3-C11-Fragment of Borrelidin
Eur. J. Org. Chem. 22, 4241 (2011)

S. Heislbetz, F. Pfeiffer und G. Rauhut
Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds
J. Chem. Phys. 134, 204108 (2011)

J. Sielk, H.F. von Horsten, B. Hartke und G. Rauhut
Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications
Chem. Phys. 380, 1 (2011)

M. Neff, T. Hrenar, D. Oschetzki und G. Rauhut
Convergence of vibrational angular momentum terms within the Watson Hamiltonian
J. Chem. Phys. 134, 064105 (2011)

P. Botschwina, R. Oswald und G. Rauhut
Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H⁺) and related species
Phys. Chem. Chem. Phys. 13, 7921 (2011)

P. Meier, M. Neff und G. Rauhut
Accurate Vibrational Frequencies of Borane and Its Isotopologues
J. Chem. Theory Comput. 7, 148 (2011)

J. Kästner
Umbrella sampling
Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 932 (2011)

T.P.M. Goumans und J. Kästner
Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling
J. Phys. Chem. A 115, 10767 (2011)

J. Meisner, J.B. Rommel und J. Kästner
Kinetic isotope effects calculated with the instanton method
J. Comp. Chem. 1 (2011)

J.B. Rommel und J. Kästner
The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations
J. Am. Chem. Soc. 133, 10195 (2011)

J.B. Rommel, T.P.M. Goumans und J. Kästner
Locating Instantons in Many Degrees of Freedom
J. Chem. Theory Comput. 7, 690 (2011)

J.B. Rommel und J. Kästner
Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature
J. Chem. Phys. 134, 184107 (2011)

Ch.J. Tynan, S.K. Roberts, D.J. Rolfe, D.T. Clarke, H.H. Loeffler, J. Kästner, M.D. Winn, P.J. Parker und M. Martin-Fernandez
Human-EGFR aligned on the plasma membrane adopts key features of Drosophila-EGFR asymmetry
Mol. Cell. Biol. 31, 2241 (2011)

C. Mueller D. Usvyat und H. Stoll
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
Phys. Rev. B 83, 245136 (2011)

A. Stoyanova, L. Hozoi, P. Fulde und H. Stoll
Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS
Phys. Rev. B 83, 205119 (2011)

H. Stoll und K. Doll
Extrapolating wavefunction-based ab initio results from finite clusters to the bulk solid - The case of group 1 and 11 metals (Li, Cu)
Chem. Phys. Lett. 501, 283 (2011)

R.A. Mata und H. Stoll
An incremental correlation approach to excited state energies based on natural transition/localized orbitals
J. Chem. Phys. 134, 034122 (2011)

L. Von Szentpaly
Ruling Out Any Electrophilicity Equalization Principle
J. Phys. Chem. A 115, 8528 (2011)