2011

2010

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes
R. A. Mata
Phys. Chem. Chem. Phys. 12, 5041-5052 (2010)

Assessing the accuracy of many-body expansions for the computation of solvatochromic shifts
R. A. Mata
Mol. Phys. 108, 381-392 (2010)

QM/MM approaches to the electronic spectra of hydrogen bonding systems
with connection to many-body decomposition schemes
R. A. Mata and B. J. Costa Cabral
Adv. Quant. Chem. 59, Chapter 4, 99-144 (2010)

Reductive half-reaction of Aldehyde Oxidoreductase toward acetaldehyde: ab Initio and free energy quantum mechanical/molecular mechanical calculations
J. M. Dieterich, H.-J. Werner, R. A. Mata, S. Metz and W. Thiel
J. Chem. Phys. 132, 035101 (2010)

2009

Electronic Excitation of Cl− in Liquid Water and at the Surface of a Cluster: A Sequential Born−Oppenheimer Molecular Dynamics/Quantum Mechanics Approach
N. Galamba, R. A. Mata and B. J. Costa Cabral
J. Phys. Chem. A 113, 14684 (2009)

A simple one-body approach to the calculation of the first electronic absorption band of water
R. A. Mata, H. Stoll and B. J. Costa Cabral
J. Chem. Theory and Comput. 5, 1829 (2009)

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach
R. A. Mata, B. J. Costa Cabral, C. Millot, K. Coutinho and S. Canuto
J. Chem. Phys. 130, 014505 (2009)

until 2008