2009 - 2010


Incremental expansions for SCF interaction energies: A comparison for hydrogen-bonded clusters
R. A. Mata and H. Stoll
Chem. Phys. Lett. 465, 136 (2008)

The accuracy of local MP2 methods for conformational energies
J. Kaminsky, R. A. Mata, H.-J. Werner and F. Jensen
Mol. Phys. 106, 1899 (2008)

Correlation regions within a localized molecular orbital approach
R. A. Mata, M. Schütz and H.-J. Werner
J. Chem. Phys. 128, 144106 (2008)

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
R. A. Mata, H.-J. Werner, S. Thiel and W. Thiel
J. Chem. Phys. 128, 025104 (2008)


Local correlation methods with a natural localized molecular orbital basis
R. A. Mata and H.-J. Werner
Mol. Phys. 105, 2753 (2007)


Computation of smooth Potential Surfaces using Local Correlation Methods
R. A. Mata and H.-J. Werner
J. Chem. Phys. 125, 184110 (2006)

High accuracy computation of reaction barriers in enzymes
F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, W. Thiel and H.-J. Werner,
Angew. Chem., Int. Ed. 45 6856-6859 (2006)


Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T)
S. Riedel, P. Pyykkö, R. A. Mata and H.-J. Werner
Chem. Phys. Lett. 405, 148 (2005)


Structural, energetic, and electronic properties of (CH3CN)2-8 clusters by density functional theory
R. A. Mata and B. J. Costa Cabral
Journal of Molecular Structure (THEOCHEM) 673, 155-164 (2004)