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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2009

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

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

J.G. Hill, K.A. Peterson, G. Knizia und 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
externer Link J. Chem. Phys. 131, 194105 (2009)

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

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

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

P. Botschwina, R. Oswald, G. Knizia und H.-J. Werner
High-level ab initio calculations for astrochemically relevant polyynes (HC2nH),their isomers (C2nH2) and their anions (C2nH-)
Z. Phys. Chem. 223, 447 (2009)

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

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

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

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

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

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

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

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

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

S. Santra, T. Archipov, A.B. Ene, H. Komnik, H. Stoll, E. Roduner und G. Rauhut
Adsorption of Dioxygen to Copper in CuHY Zeolite
externer Link 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
externer Link J. Phys. Chem. A 113(43), 11772(2009)

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

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

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

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

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

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

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

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

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