Recent preprints

-- On the selection of domains and orbital pairs in local correlation treatments
Hans-Joachim Werner and Klaus Pflueger
Preprint
-- Calculation of Intermolecular Interactions in the Benzene Dimer using Coupled-Cluster and Local Electron Correlation Methods
J. Grant Hill, James A. Platts, and H.-J. Werner
Preprint
-- High Accuracy Computation of Reaction Barriers in Enzymes
F Claeyssens, J. Ni. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schuetz, S. Thiel, W. Thiel, H.-J. Werner
Preprint
-- General Orbital Invariant MP2-F12 Theory
H.-J. Werner, T. B. Adler, and F. R. Manby
Preprint

Recent publications (incomplete list)

-- The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study
using density functional theory and local electron correlation methods
G. Rauhut and H.-J. Werner,
,Phys. Chem. Chem. Phys. 5, 2001 (2003).
-- Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local
and density fitting approximations,
H.-J. Werner, F. R. Manby, and P. J. Knowles,
J. Chem. Phys. 118, 8149 (2003).
-- Local treatment of electron excitations in the EOM-CCSD method,
T. Korona and H.-J. Werner,
J. Chem. Phys. 118, 3006 (2003).

-- A Comparison of the metallophilic attraction in (X-M-PH3)2 (M=Cu, Ag, Au; X=H, Cl)
L. Magnko, M. Schweizer, G. Rauhut, M. Schuetz, H. Stoll, and H.-J. Werner,
Phys. Chem. Chem. Phys. 4, 1006 (2002).

-- Analytical Energy Gradients for Local Coupled-Cluster Methods,
G. Rauhut and H.-J. Werner,
Phys. Chem. Chem. Phys. 3, 4853 (2001).

-- Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD),
M. Schuetz and H.-J. Werner,
J. Chem. Phys. 114, 661 (2001).

-- Calculation of the Raman spectrum of photodissociating H2S around 195 nm,
D. Skouteris, Bernd Hartke, and H.-J. Werner,
J. Phys. Chem. A 105, 2458 (2001).

-- Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H2 reaction,
M. H. Alexander, G. Capecchi, and H.-J. Werner,
Science 296, 715 (2002).

-- A quantum mechanical and quasi-classical trajectory study of the Cl + H2 reaction and its isotopic variants.
Dependence of the integral cross sections on the collision energy and reagent rotation.
F. J. Aoiz, L. Banares, J. F. Castillo, M. Menendez, D. Skouteris, and H.-J. Werner,
J. Chem. Phys. 115, 2074 (2001).

-- Experimental and theoretical differential cross sections for the reactions Cl + H2/D2,
D. Skouteris, H.-J. Werner, F. J. Aoiz, L. Banares, J. F. Castillo, M. Menendez,
N. Balucani, L. Cartechini, and P. Casavecchia,
J. Chem. Phys. 114, 10662 (2001).

-- A potential energy surface for the Cl + H2 --> HCl + H reaction,
W. Bian and H.-J. Werner,
J. Chem. Phys. 112, 220 (2000).

-- The entrance valley of the Cl+HD reaction,
D. Skouteris D. E. Manolopoulos, W. Bian, H.-J. Werner, L.-H. Lai, and K. Liu,
Science 286, 1713, (1999).

-- Quantum mechanical calculation of the thermal rate constant for the H2+Cl --> H+HCl reaction,
U. Manthe, W. Bian, and H.-J. Werner,
Chem. Phys. Lett. 313, 647 (1999).

-- An investigation of the F + H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom,
M. H. Alexander, D. E. Manolopoulos, and H.-J. Werner,
J. Chem. Phys. 113, 11084 (2000).

-- Spin-Orbit Effects in the reaction of F(2P) with H2,
M. H. Alexander, H.-J. Werner, and D. E. Manolopulos,
J. Chem. Phys. 109, 5710 (1998).

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Last updated on Tue Aug 8 14:24:54 MET DST 1995