M. Neff and G. Rauhut
Toward large scale vibrational configuration interaction calculations
J. Chem. Phys. 131, 124129 (2009)

Oliver Marchetti and H.-J. Werner
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
J. Phys. Chem. A 113, 11580 (2009)

J.G. Hill, K.A. Peterson, G. Knizia and H.-J. Werner
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
J. Chem. Phys. 131, 194105 (2009)

G. Knizia, T. B. Adler and H.-J. Werner
Simplified CCSD(T)-F12 methods: Theory and benchmarks
J. Chem. Phys. 130, 054104 (2009)

G. Rauhut, G. Knizia and H.-J. Werner
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
J. Chem. Phys. 130, 054105 (2009)

T. B. Adler, H.-J. Werner, and F. R. Manby
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
J. Chem. Phys. 130, 054106 (2009)

P. Botschwina, R. Oswald, G. Knizia, and H.-J. Werner
High-level ab initio calculations for astrochemically relevant polyynes (HC_2nH),their isomers (C_2nH₂) and their anions (C_2nH^-)
Z. Phys. Chem. 223, 447 (2009)

T. B. Adler, and H.-J. Werner
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
J. Chem. Phys. 130, 241101 (2009)

H. Stoll, B. Paulus and P. Fulde
An incremental coupled-cluster approach to metallic lithium
Chem. Phys. Lett. 469, 90 (2009)

T. Archipov, S. Santra, A.B. Ene, H. Stoll, G. Rauhut and E. Roduner
Adsorption of Benzene to Copper in CuHY Zeolite
J. Phys. Chem. 113, 4107 (2009)

L. Hozoi, U. Birkenheuer, H. Stoll and P. Fulde
Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
New J. Phys. 11, 023023 (2009)

D. Figgen, K.A. Peterson, M. Dolg and H. Stoll
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt
J. Chem. Phys. 130, 164108 (2009)

E. Goll, M. Ernst, F. Moegle-Hofacker and H. Stoll
Development and assessment of a short-range meta-GGA functional
J. Chem. Phys. 130, 234112 (2009)

R.A. Mata, H. Stoll and B.J. Costa Cabral
A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water
J. Chem. Theor. Comp. 5(7), 1829 (2009)

H. Stoll
Towards a Wavefunction-Based Treatment of Metals --- Extrapolation from Finite Clusters
J. Phys. Chem. A 113, 11483(43) (2009)

B. Spohn, E. Goll, H. Stoll, D. Figgen and K.A. Peterson
Energy-Consistent Pseudopotentials for the 5d Elements - Benchmark Calculations for Oxides, Nitrides, and Pt₂
Phys. Chem. Chem. Phys. 113(45), 12478 (2009)

S. Santra, T. Archipov, A.B. Ene, H. Komnik, H. Stoll, E. Roduner and G. Rauhut
Adsorption of Dioxygen to Copper in CuHY Zeolite
Phys. Chem. Chem. Phys. (2009)

P. Sebald, R. Oswald, P. Botschwina, H. Stoll and D. Figgen
An Accurate Potential Energy Surface and Calculated Spectroscopic Properties for CdH₂ Isotopomers
J. Phys. Chem. A 113(43), 11772(2009)

H. Stoll, K.A. Peterson, J.M. Merritt and M.C. Heaven
On the Ionization Potential of HfO
J. Phys. Chem. A (submitted)

A. Stoyonova, L. Hozoi, P. Fulde and H. Stoll
Correlation-Induced Corrections to the Band Structure of Boron Nitride
J. Chem. Phys. 131, 044119 (2009)

R. Polly, B. Schimmelpfennig, M. Floersheimer, K. Kruse, A. AbdElMonem, R. Klenze, G. Rauhut and T. Fanghaenel
Theoretical investigation of the water/corundum (0001) interface
J. Chem. Phys. 130, 064702 (2009)

G. Rauhut and B. Hartke
Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra
J. Chem. Phys. 131, 014108 (2009)

T. P. M. Goumans, C. R. A. Catlow, W. A. Brown, J. Kästner, and P. Sherwood
An embedded cluster study of the formation of water on interstellar dust grains
Phys. Chem. Chem. Phys. 11, 5431 (2009)

J. Kästner, H. H. Loeffler, S. K. Roberts, M. L. Martin-Fernandez, and M. D. Winn
Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics
J. Struct. Biol. 167, 117 (2009)

H. M. Senn, J. Kästner, J. Breidung, and W. Thiel
Finite-temperature effects in enzymatic reactions: Insights from QM/MM free-energy simulations
Can. J. Chem. 87, 1322 (2009)

J. Kästner
Umbrella integration in two or more reaction coordinates
J. Chem. Phys. 131, 034109 (2009)

J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood
DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations
J. Phys. Chem. A online (2009)