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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and F.R. Manby
Explicitly correlated coupled cluster methods with pair-specific geminals
Mol. Phys. 109, 407 (2011)

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

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)

F. Pfeiffer and 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 and 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 and S. Laschat
Chemoenzymatic Synthesis of the C3-C11-Fragment of Borrelidin
Eur. J. Org. Chem. 22, 4241 (2011)

S. Heislbetz, F. Pfeiffer and 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 and 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 and G. Rauhut
Convergence of vibrational angular momentum terms within the Watson Hamiltonian
J. Chem. Phys. 134, 064105 (2011)

P. Botschwina, R. Oswald and 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 and 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 and J. Kästner
Kinetic isotope effects calculated with the instanton method
J. Comp. Chem. 1 (2011)

J.B. Rommel and 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 and J. Kästner
Locating Instantons in Many Degrees of Freedom
J. Chem. Theory Comput. 7, 690 (2011)

J.B. Rommel and 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 and 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 and 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 and 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 and 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 and 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)