Ewa Brocławik

Electronic Structure of Selected {FeNO}⁷ Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

Mariusz Radoń, Ewa Brocławik, Kristine Pierloot · The Journal of Physical Chemistry B · 2010 · 158 citations · Full text

Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules

Ewa Brocławik, Tomasz Borowski · Chemical Physics Letters · 2001 · 88 citations

Excited State Property, Molybdenum Oxide Molecules, Engineering +14

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Mariusz Radoń, Ewa Brocławik, Kristine Pierloot · Journal of Chemical Theory and Computation · 2011 · 84 citations · Full text

Porphyrin Radical States, Engineering, Cluster Ccsd +22

Density functional study of endohedral complexes M@C60 (M=Li, Na, K, Be, Mg, Ca, La, B, Al): Electronic properties, ionization potentials, and electron affinities

Ewa Brocławik, Andrzej Eilmes · The Journal of Chemical Physics · 1998 · 75 citations · Full text

Engineering, Computational Chemistry, Electronic Properties +20

Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods

Hiroaki Himei, Michiyuki Yamadaya, Momoji Kubo et al. · The Journal of Physical Chemistry · 1995 · 62 citations

De-nox Process, Molecular Sciences, Engineering +13