Publications of M. van Gastel

Kochem, A.; Bill, E.; Neese, F.; van Gastel, M. Mössbauer and Computational Investigation of a Functional [NiFe] Hydrogenase Model Complex. Chemical Communications 2015, 51, 2099–2102.

Barilone, J. L.; Neese, F.; van Gastel, M. Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase. Applied Magnetic Resonance 2015, 46, 117–139.

Kochem, A.; Neese, F.; van Gastel, M. Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State. The Journal of Physical Chemistry C 2014, 118, 2350–2360.

Kochem, A.; Thomas, F.; Jarjayes, O.; Gellon, G.; Philouze, C.; Weyhermüller, T.; Neese, F.; van Gastel, M. Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 2013, 52, 14428–14438.

Krämer, T.; Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1898–1905.

Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F. A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution. Journal of the American Chemical Society 2013, 135, 3915–3925.

Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W. A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 2012, 134, 20745–20755.

Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Computational Study of the Electronic Structure and Magnetic Properties of the Ni–C State in [NiFe] Hydrogenases Including the Second Coordination Sphere. Journal of Biological Inorganic Chemistry 2012, 17, 1269–1281.

Albrecht, C.; Shi, L.; Marinas Pérez, J.; van Gastel, M.; Schwieger, S.; Neese, F.; Streubel, R. Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double‐Bond Systems. Chemistry – A European Journal 2012, 18, 9780–9783.

Nesterov, V.; Özbolat-Schön, A.; Schnakenburg, G.; Shi, L.; Cangönül, A.; van Gastel, M.; Neese, F.; Streubel, R. An Unusal Case of Facile Non‐Degenerate P-C Bond Making and Breaking. Chemistry – An Asian Journal 2012, 7, 1708–1712.

Özbolat‐Schön, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R. Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 2010, 49, 6894–6898.

van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W. EPR Experiments to Elucidate the Structure of the Ready and Unready States of the [NiFe] Hydrogenase of Desulfovibrio Vulgaris Miyazaki F. Biochemical Society Transactions 2005, 33, 7–11.

van Gastel, M.; Lubitz, W.; Lassmann, G.; Neese, F. Electronic Structure of the Cysteine Thiyl Radical:  A DFT and Correlated Ab Initio Study. Journal of the American Chemical Society 2004, 126, 2237–2246.

DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.