2015

2014

Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites
M. Andrejic and R. A. Mata
J. Chem. Theory Comput. 10, 5397-5404 (2014)

Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept
K. F. Kalz, A. Brinkmeier, S. Dechert, R. A. Mata and F. Meyer
J. Am. Chem. Soc. 136, 16626-16634 (2014)

Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach
A.-C. Pöppler, M. Granitzka, R. Herbst-Irmer, Y.-S. Chen, B. B. Iversen, M. John, R. A. Mata and D. Stalke
Angew. Chem.-Int. Ed. 53, 13282-13287 (2014)

Coupled-cluster interaction energies for 200-atom host-guest systems
M. Andrejic, U. Ryde, R. A. Mata and P. Söderhjelm
Chem. Phys. Chem. 15, 3270-3281 (2014)

A quantum-mechanical study of the reaction mechanism of sulfite oxidase
M.-C. van Severen, M. Andrejic, J. L. Li, K. Starke, R. A. Mata, E. Nordlander and U. Ryde
J. Bio. Inorg. Chem. 19, 1165-1179 (2014)

Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer
M. Heger, M. A. Suhm and R. A. Mata
J. Chem. Phys. 141, 101105 (2014)

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies
P. Mikulskis, D. Cioloboc, M. Andrejic, S. Khare, J. Brorsson, S. Genheden, R. A. Mata, P. Söderhjelm and U. Ryde
J. Comput. Aided Mol. Des. 28, 375-400 (2014)

2013